BEGIN IONS
TITLE=CCMSLIB00000578447
PEPMASS=301.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET010001 CLC_301.1468_14.3|Chlorcyclizine|1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
INCHIAUX=WFNAKBGANONZEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578447
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578447
SCANS=1
99.0915	342632.0
165.0694	1465521.8
166.0777	2582801.2
183.0807	258767.1
201.0466	77820144.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578448
PEPMASS=301.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET010002 CLC_301.1468_14.3|Chlorcyclizine|1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
INCHIAUX=WFNAKBGANONZEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578448
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578448
SCANS=2
99.0916	279921.6
165.07	7672120.5
166.0778	22278618.0
183.0805	2001362.0
193.0763	1184815.0
199.031	235253.5
201.0466	53060244.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578449
PEPMASS=301.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET010003 CLC_301.1468_14.3|Chlorcyclizine|1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
INCHIAUX=WFNAKBGANONZEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578449
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578449
SCANS=3
70.0653	64229.5
99.0918	113872.8
115.0541	76526.1
139.0536	95536.9
163.0536	68337.4
164.0625	72009.8
165.0702	18763498.0
166.0779	47600128.0
183.0805	2153203.0
193.0762	1421231.8
199.0309	608343.6
201.0466	16220552.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578450
PEPMASS=301.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET010004 CLC_301.1468_14.3|Chlorcyclizine|1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
INCHIAUX=WFNAKBGANONZEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578450
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578450
SCANS=4
70.0653	83867.9
115.054	116846.4
139.0536	126423.3
163.0543	128076.9
164.0619	288266.2
165.0702	37085440.0
166.0777	43704420.0
183.0805	710310.2
193.0762	485933.4
199.031	929262.9
201.0466	2415086.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578451
PEPMASS=301.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET010005 CLC_301.1468_14.3|Chlorcyclizine|1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
INCHIAUX=WFNAKBGANONZEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578451
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578451
SCANS=5
65.0388	65355.7
70.0653	70370.1
98.9996	137511.3
115.0542	435320.1
139.0538	360116.3
149.0151	88599.0
152.0619	64516.7
163.055	221627.3
164.0621	875799.9
165.0702	57875252.0
166.0775	22575094.0
183.0807	138895.7
193.0762	99050.5
199.031	1034928.3
201.0467	259267.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578452
PEPMASS=317.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET010101 CLC_317.1417_14.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578452
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578452
SCANS=6
58.0652	44127.4
99.0917	485871.9
100.0995	471010.2
201.0464	703208.5
217.0417	134435.8
229.0643	29264.4
241.0651	276120.7
242.0728	244343.9688
243.08	25690.8
299.1307	84964.3
300.1389	773904.3
317.1415	16900572.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578453
PEPMASS=317.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET010102 CLC_317.1417_14.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578453
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578453
SCANS=7
56.0495	53430.4
58.0652	610934.9
70.0652	90506.1
72.0808	119119.1
84.0683	17014.5
85.0886	82217.4
99.0917	1229208.2
100.0995	1738176.1
101.1073	33879.0
104.0619	41997.6
105.0335	11180.9
125.0152	8245.5
130.0656	12163.0
138.0107	8774.6
138.0231	25074.5
153.0702	27752.1
179.0855	73962.6
182.0732	14481.8
189.0465	75338.4
189.1385	17879.7
199.0302	7521.5
201.0466	5189847.0
206.0964	372108.1
214.0543	16642.6
216.0576	9499.4
217.0416	402873.2
223.0996	13791.7
228.0575	247665.2
229.0654	695069.6
240.0575	1289366.8
241.0653	3048947.5
242.0731	2036483.8
243.0808	102429.4063
256.0884	62635.7
285.1159	26689.2
299.131	126535.1
300.1388	709543.8
317.1416	2400242.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578454
PEPMASS=317.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET010103 CLC_317.1417_14.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578454
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578454
SCANS=8
56.0495	98894.4
57.0573	7386.8
58.0652	908989.8
70.0651	163095.7
72.0808	143446.0
77.0389	7919.3
84.0682	25649.9
85.0886	99110.2
91.0542	14058.2
99.0917	896858.3
100.0995	556989.4
101.1072	10026.4
103.054	26811.9
104.062	315021.1
105.0333	7458.4
125.0153	13988.3
130.0652	37494.0
137.0151	20756.1
138.0231	210344.5
153.0699	115199.8
154.0776	25088.8
161.1072	8036.5
164.0262	30931.8
165.0697	317211.0
166.0777	997012.5
179.0855	554353.6
181.0644	28213.7
182.0727	38719.3
183.0805	58562.0
189.0465	69078.2
189.1391	7697.2
193.0758	95816.8
194.0962	11801.3
195.0692	6416.6
199.0309	25710.0
201.0465	5799298.5
206.0964	959484.0
214.0541	33797.0
215.062	15020.1
216.0569	11231.0
217.0416	70284.5
228.0575	1886833.5
229.0653	348307.1
240.0575	2585770.2
241.0652	548879.1
242.0731	1442826.6
256.0886	63285.0
285.1152	41423.9
299.1304	21735.1
300.1385	8989.8
317.1414	26012.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578455
PEPMASS=317.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET010104 CLC_317.1417_14.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578455
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578455
SCANS=9
56.0495	183317.4
57.0573	7715.2
58.0652	898681.4
70.0651	306062.0
72.0808	170465.7
78.0464	48154.1
84.0683	46665.9
85.0887	55763.6
91.0542	43959.9
99.0917	752319.6
100.0995	121683.3
103.0542	175231.2
104.062	629391.1
105.0698	20518.2
115.0544	4315.2
116.05	8678.4
118.0651	4318.0
125.0153	51158.9
128.0492	16449.2
130.0652	74217.0
137.0153	124602.0
138.0231	340653.1
139.0307	21511.4
146.06	15879.3
152.0619	27781.9
153.07	151320.8
154.0778	41380.4
161.1076	10199.2
164.0262	52868.5
165.07	1357751.1
166.0778	4103624.0
178.077	25991.5
179.0856	812373.1
180.0938	23264.2
181.0645	31316.2
182.0728	18161.6
183.0805	144187.3
189.0465	13331.9
189.1383	11656.4
193.0757	227009.1
194.0969	31593.8
195.068	9718.8
199.0311	75192.1
201.0466	3022856.8
204.0804	4309.7
205.0888	9418.2
206.0965	826310.1
207.1037	7019.1
213.0469	15294.5
214.0545	9168.3
215.0623	60732.1
216.0576	21106.9
223.0993	16825.2
227.0496	12745.1
228.0575	3087774.2
229.065	24253.3
240.0575	1863982.5
242.0731	789307.0
244.0894	9023.5
256.0887	26595.9
285.1158	32629.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578456
PEPMASS=317.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET010105 CLC_317.1417_14.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578456
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578456
SCANS=10
56.0495	294479.2
57.0573	9733.2
58.0652	746940.7
70.0651	417318.2
71.0604	9001.0
72.0808	139310.9
77.0387	7427.1
78.0464	136107.0
84.0682	53986.2
85.0886	15822.8
91.0542	62841.9
95.0491	12378.5
99.0917	401969.7
100.0995	16048.2
102.0465	12534.0
103.0542	407561.1
104.062	500452.8
105.0449	8878.1
105.07	30910.4
112.0074	11722.9
116.0495	115559.3
118.0652	12521.0
125.0153	87149.3
128.0495	142725.8
130.0651	107014.9
134.0602	26211.9
137.0153	169233.2
138.011	24683.0
138.023	223392.4
139.0057	11116.5
139.0307	23573.4
146.0601	97995.6
152.062	63834.3
153.0699	69549.4
154.0777	35067.9
161.1076	10282.8
162.011	13254.5
164.0263	71934.5
164.0628	7761.0
165.07	2723619.5
166.0777	4673607.5
167.0848	11570.7
178.0778	116038.5
179.0856	568034.6
180.0211	11301.9
180.0933	36820.2
181.0648	20870.7
183.0804	73870.0
189.1386	7190.1
193.0753	68873.0
193.089	283723.1
194.0965	31057.3
195.0688	7501.4
199.0309	120810.4
201.0466	594529.6
204.0811	19563.4
205.0884	24569.5
206.0965	420077.5
207.1046	10358.1
213.0469	12428.6
215.062	32612.0
216.0576	21282.2
228.0575	2556900.5
240.0575	938435.2
242.0732	207348.3
256.0886	7956.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578457
PEPMASS=317.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET010106 CLC_317.1417_14.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578457
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578457
SCANS=11
53.0387	11745.2
56.0495	438555.9
57.0574	9271.4
58.0652	654546.6
70.0651	436246.2
71.0603	7189.8
72.0808	91632.6
75.023	10667.4
77.0383	14472.1
78.0464	255024.0
79.0542	12812.7
83.0603	7797.0
84.0682	63400.4
89.0383	21145.4
91.0542	93502.3
95.0492	36949.2
99.0917	193593.9
102.0463	60628.6
103.0542	592219.9
104.062	307107.4
105.0446	25154.3
105.07	29254.4
112.0076	22102.7
115.054	22962.6
116.0495	508619.9
117.0576	15608.9
118.0651	10872.6
125.0153	104872.9
128.0495	355441.0
130.0652	79111.5
134.06	110720.7
137.0153	138168.6
138.0106	79131.3
138.0231	97144.2
139.0059	12407.4
139.0306	16322.1
139.0537	19154.9
146.06	146989.7
150.0106	33351.1
152.062	90326.2
153.0698	40096.2
154.0776	20095.6
160.0757	7931.5
162.0105	51907.3
163.0538	9002.7
164.0262	54922.8
164.0616	24805.9
165.0699	4996674.5
166.0777	3271814.0
167.0854	7120.1
168.0566	29585.6
178.0777	316777.5
179.0855	320696.5
180.021	20324.4
180.0935	25082.0
181.0648	16029.4
183.0804	20464.5
193.0888	912928.4
194.0965	23014.9
195.0682	9185.3
199.0309	154771.7
201.0466	84710.4
204.0807	46525.4
205.0888	37318.8
206.0965	149839.1
216.0572	12100.0
227.0495	65067.4
228.0575	1439041.0
240.0574	383391.2
242.0733	37133.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578458
PEPMASS=291.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET020001 CLE_291.1026_12.2|Clensiopenterol|1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)CCNCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
INCHI=InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3
INCHIAUX=KWAPEXIWYNEGAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578458
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578458
SCANS=12
53.0025	503219.4
71.0854	57283.5
91.0539	675969.375
104.0492	4192689.0
105.0571	1933911.25
106.0649	1348531.875
117.057	3947552.5
118.0648	4266718.5
125.0148	557337.8125
127.0178	548874.6
131.06	7225374.5
132.0678	28970670.0
133.0756	3330819.8
138.0099	277974.3
140.0257	9871821.0
141.0336	952885.4
145.0756	4679174.0
146.0835	1300568.8
147.0916	68516.6
151.018	3742901.2
152.0258	4676786.0
153.0336	53595512.0
154.0413	213758.3
160.9792	566769.4375
166.0287	711179.2
167.0367	5558805.5
168.0444	10326697.0
173.9868	2797516.8
174.9955	66699.9
176.0024	55277.4
181.0528	120731.4
188.0024	5038154.5
202.0059	551562.5625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578459
PEPMASS=291.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET020002 CLE_291.1026_12.2|Clensiopenterol|1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)CCNCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
INCHI=InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3
INCHIAUX=KWAPEXIWYNEGAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578459
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578459
SCANS=13
153.0331	354586.6
173.9859	522364.1
188.0022	7826439.5
203.0128	815119.2
217.0288	19745728.0
273.091	309602432.0
291.1014	26506888.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578460
PEPMASS=291.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET020003 CLE_291.1026_12.2|Clensiopenterol|1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)CCNCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
INCHI=InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3
INCHIAUX=KWAPEXIWYNEGAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578460
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578460
SCANS=14
71.0855	1237134.2
132.0677	2171665.2
145.0756	787255.1
146.0835	1279454.2
153.0333	1182913.4
167.0365	1289312.1
168.044	1107137.5
173.9871	373087.8
181.0521	1629203.8
185.9867	255243.4
188.0023	82226480.0
200.0025	943473.9
201.1383	503197.0
202.0052	868780.4
202.1457	641156.6
203.013	10842698.0
217.0288	84256928.0
237.1142	1023005.8
238.1233	576870.0
273.091	164137904.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578461
PEPMASS=291.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET020004 CLE_291.1026_12.2|Clensiopenterol|1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)CCNCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
INCHI=InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3
INCHIAUX=KWAPEXIWYNEGAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578461
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578461
SCANS=15
71.0855	2873976.5
131.06	4616743.5
132.0678	17395376.0
140.0255	758528.9
145.0756	2773721.5
146.0834	4532497.5
151.0179	704060.8
152.0255	629551.6
153.0334	8073218.0
154.0411	338308.9
165.0335	1298201.5
167.0366	6677275.0
168.0443	9383450.0
173.9862	673419.6
181.0522	3272840.5
185.9868	1319670.1
188.0023	167099392.0
200.0022	1853475.0
201.1385	800271.4
202.0053	3835932.5
202.1457	1482467.4
203.013	21754600.0
217.0288	31658800.0
237.1146	2020488.6
238.1223	2053377.8
273.0911	14356658.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578462
PEPMASS=291.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET020005 CLE_291.1026_12.2|Clensiopenterol|1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)CCNCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
INCHI=InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3
INCHIAUX=KWAPEXIWYNEGAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578462
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578462
SCANS=16
53.0026	460149.9
71.0855	1160429.0
98.0962	294709.2
104.0492	459742.2
131.06	6943683.5
132.0678	28437820.0
133.0758	455532.3
140.0257	2136719.8
141.0335	380591.1
145.0756	3295430.8
146.0834	3826915.0
151.0179	2280869.0
152.0257	1888250.4
153.0335	34447540.0
154.0406	124470.0
160.9788	103933.0
164.0253	128196.2
165.0334	1116597.0
166.0289	388244.1
167.0366	8039048.5
168.0444	18429022.0
173.9869	1321294.6
176.0022	86025.2
181.0522	2637041.5
182.0602	802106.9
185.9868	1390571.9
188.0023	84335840.0
200.0022	310464.6
202.0052	3729676.2
202.1459	375601.7
203.013	5815801.5
217.0287	1897915.4
237.115	615808.2
238.1222	624958.1
273.0915	197585.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578463
PEPMASS=287.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030001 CPP_287.1310_14.5|Norchlorcyclizine|1-[(4-chlorophenyl)-phenylmethyl]piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=ClC1=CC=C(C=C1)C(N1CCNCC1)C1=CC=CC=C1
INCHI=InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2
INCHIAUX=UZKBSZSTDQSMDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578463
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578463
SCANS=17
85.0761	133362.8
166.0772	293969.4
201.0464	43933536.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578464
PEPMASS=287.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030002 CPP_287.1310_14.5|Norchlorcyclizine|1-[(4-chlorophenyl)-phenylmethyl]piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=ClC1=CC=C(C=C1)C(N1CCNCC1)C1=CC=CC=C1
INCHI=InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2
INCHIAUX=UZKBSZSTDQSMDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578464
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578464
SCANS=18
85.076	71499.4
165.0694	819522.1
166.0776	1494036.6
183.0805	120355.8
193.0766	73256.2
201.0464	47261376.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578465
PEPMASS=287.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030003 CPP_287.1310_14.5|Norchlorcyclizine|1-[(4-chlorophenyl)-phenylmethyl]piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=ClC1=CC=C(C=C1)C(N1CCNCC1)C1=CC=CC=C1
INCHI=InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2
INCHIAUX=UZKBSZSTDQSMDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578465
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578465
SCANS=19
85.0761	91166.3
121.0645	62550.3
165.0698	4118898.2
166.0777	12229394.0
183.0804	1180848.9
193.0762	636886.9
199.0304	124985.9
201.0464	31407312.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578466
PEPMASS=287.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030004 CPP_287.1310_14.5|Norchlorcyclizine|1-[(4-chlorophenyl)-phenylmethyl]piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=ClC1=CC=C(C=C1)C(N1CCNCC1)C1=CC=CC=C1
INCHI=InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2
INCHIAUX=UZKBSZSTDQSMDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578466
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578466
SCANS=20
85.076	39324.7
121.0645	45910.6
164.0613	73129.9
165.07	10394742.0
166.0778	26716016.0
183.0804	1241068.6
193.0761	711358.4
199.0308	346804.7
201.0464	9398392.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578467
PEPMASS=287.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030005 CPP_287.1310_14.5|Norchlorcyclizine|1-[(4-chlorophenyl)-phenylmethyl]piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=ClC1=CC=C(C=C1)C(N1CCNCC1)C1=CC=CC=C1
INCHI=InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2
INCHIAUX=UZKBSZSTDQSMDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578467
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578467
SCANS=21
115.0541	48891.4
121.0646	34468.6
164.0616	127968.5
165.07	21194600.0
166.0775	25918016.0
183.0803	471691.8
193.076	277043.7
199.0307	507909.2
201.0464	1478136.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578468
PEPMASS=387.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030101 CPP_387.1471_17.0|N-succinyl-1[(4-chlorophenyl)phenylmethyl]piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CCC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C21H23ClN2O3/c22-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)24-14-12-23(13-15-24)19(25)10-11-20(26)27/h1-9,21H,10-15H2,(H,26,27)
INCHIAUX=PZFKWKDGOCAIDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578468
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578468
SCANS=22
60.0808	4204.0
105.07	7501.2
201.0466	94878.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578469
PEPMASS=387.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030102 CPP_387.1471_17.0|N-succinyl-1[(4-chlorophenyl)phenylmethyl]piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CCC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C21H23ClN2O3/c22-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)24-14-12-23(13-15-24)19(25)10-11-20(26)27/h1-9,21H,10-15H2,(H,26,27)
INCHIAUX=PZFKWKDGOCAIDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578469
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578469
SCANS=23
57.0698	1281.9
60.0808	4225.6
105.0699	9102.6
165.0697	1088.7
201.0467	104446.1
285.0097	1450.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578470
PEPMASS=387.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030103 CPP_387.1471_17.0|N-succinyl-1[(4-chlorophenyl)phenylmethyl]piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CCC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C21H23ClN2O3/c22-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)24-14-12-23(13-15-24)19(25)10-11-20(26)27/h1-9,21H,10-15H2,(H,26,27)
INCHIAUX=PZFKWKDGOCAIDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578470
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578470
SCANS=24
57.0699	1820.8
60.0807	4231.1
105.0697	6950.0
165.07	5459.2
166.0779	22266.9
183.0806	971.4
193.0761	1098.9
201.0466	62507.4
285.008	1836.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578471
PEPMASS=387.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030104 CPP_387.1471_17.0|N-succinyl-1[(4-chlorophenyl)phenylmethyl]piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CCC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C21H23ClN2O3/c22-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)24-14-12-23(13-15-24)19(25)10-11-20(26)27/h1-9,21H,10-15H2,(H,26,27)
INCHIAUX=PZFKWKDGOCAIDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578471
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578471
SCANS=25
57.07	933.8
60.0808	3619.5
79.0543	996.4
91.054	3560.7
105.07	5411.8
165.0699	24520.3
166.0778	53510.6
183.0817	1164.2
193.076	3589.4
201.0464	18712.0
285.0085	1311.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578472
PEPMASS=387.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030105 CPP_387.1471_17.0|N-succinyl-1[(4-chlorophenyl)phenylmethyl]piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CCC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C21H23ClN2O3/c22-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)24-14-12-23(13-15-24)19(25)10-11-20(26)27/h1-9,21H,10-15H2,(H,26,27)
INCHIAUX=PZFKWKDGOCAIDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578472
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578472
SCANS=26
60.0807	1148.8
79.0542	1446.3
91.0539	3996.1
105.0699	4614.3
165.0699	36929.5
166.0778	51512.1
201.0473	1067.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578473
PEPMASS=387.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030106 CPP_387.1471_17.0|N-succinyl-1[(4-chlorophenyl)phenylmethyl]piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CCC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C21H23ClN2O3/c22-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)24-14-12-23(13-15-24)19(25)10-11-20(26)27/h1-9,21H,10-15H2,(H,26,27)
INCHIAUX=PZFKWKDGOCAIDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578473
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578473
SCANS=27
60.0807	1540.1
91.0545	4778.2
105.0695	3517.9
165.07	65594.4
166.0778	26984.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578474
PEPMASS=329.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030201 CPP_329.1415_17.9|N-acetyl-1[(4-chlorophenyl)phenylmethyl]piperazine|1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C19H21ClN2O/c1-15(23)21-11-13-22(14-12-21)19(16-5-3-2-4-6-16)17-7-9-18(20)10-8-17/h2-10,19H,11-14H2,1H3
INCHIAUX=SQGNETKFPNXNSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578474
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578474
SCANS=28
77.0155	43715.4
80.9736	30279.3
201.0464	176728.3
251.0002	5167256.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578475
PEPMASS=329.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030202 CPP_329.1415_17.9|N-acetyl-1[(4-chlorophenyl)phenylmethyl]piperazine|1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C19H21ClN2O/c1-15(23)21-11-13-22(14-12-21)19(16-5-3-2-4-6-16)17-7-9-18(20)10-8-17/h2-10,19H,11-14H2,1H3
INCHIAUX=SQGNETKFPNXNSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578475
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578475
SCANS=29
74.0965	17780.7
77.0151	109053.2
81.9813	27102.9
201.0463	171818.3
251.0	91970.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578476
PEPMASS=329.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030203 CPP_329.1415_17.9|N-acetyl-1[(4-chlorophenyl)phenylmethyl]piperazine|1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C19H21ClN2O/c1-15(23)21-11-13-22(14-12-21)19(16-5-3-2-4-6-16)17-7-9-18(20)10-8-17/h2-10,19H,11-14H2,1H3
INCHIAUX=SQGNETKFPNXNSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578476
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578476
SCANS=30
53.0021	8501.9
77.0151	194664.1
81.9814	22437.4
201.0462	102296.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578477
PEPMASS=329.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030204 CPP_329.1415_17.9|N-acetyl-1[(4-chlorophenyl)phenylmethyl]piperazine|1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C19H21ClN2O/c1-15(23)21-11-13-22(14-12-21)19(16-5-3-2-4-6-16)17-7-9-18(20)10-8-17/h2-10,19H,11-14H2,1H3
INCHIAUX=SQGNETKFPNXNSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578477
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578477
SCANS=31
53.0021	21058.3
53.9973	4941.7
74.0964	18649.8
77.0151	179111.4
81.9814	26931.9
165.0702	41543.3
166.0773	106175.8
201.0457	31405.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578478
PEPMASS=329.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030205 CPP_329.1415_17.9|N-acetyl-1[(4-chlorophenyl)phenylmethyl]piperazine|1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C19H21ClN2O/c1-15(23)21-11-13-22(14-12-21)19(16-5-3-2-4-6-16)17-7-9-18(20)10-8-17/h2-10,19H,11-14H2,1H3
INCHIAUX=SQGNETKFPNXNSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578478
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578478
SCANS=32
53.0023	44502.7
53.9972	4460.8
74.0964	22594.7
77.0151	117618.1
80.9735	129403.8
81.9813	20988.2
165.07	70708.6
166.0771	74166.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578479
PEPMASS=329.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET030206 CPP_329.1415_17.9|N-acetyl-1[(4-chlorophenyl)phenylmethyl]piperazine|1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C19H21ClN2O/c1-15(23)21-11-13-22(14-12-21)19(16-5-3-2-4-6-16)17-7-9-18(20)10-8-17/h2-10,19H,11-14H2,1H3
INCHIAUX=SQGNETKFPNXNSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578479
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578479
SCANS=33
53.0022	47231.1
53.9975	8669.7
74.0965	8654.9
77.015	64725.2
80.9734	188782.8
81.9814	27286.1
165.0698	116391.6
166.077	39212.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578480
PEPMASS=156.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040001 DCA_156.0575_17.7|4-Chloro-N,N-dimethylaniline|N,N-dimethyl-p-chloroaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3
INCHIAUX=IONGEXNDPXANJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578480
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578480
SCANS=34
75.0229	118292.1
77.0387	55630.9
98.9997	106227.7
104.0495	367646.2
105.0573	564847.1
106.0652	797559.0
112.0075	475500.8
120.0809	345508.2
121.0887	233612.9
126.0103	207607.6
140.0263	35783964.0
141.0338	27173078.0
156.0576	281956.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578481
PEPMASS=156.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040002 DCA_156.0575_17.7|4-Chloro-N,N-dimethylaniline|N,N-dimethyl-p-chloroaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3
INCHIAUX=IONGEXNDPXANJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578481
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578481
SCANS=35
121.0886	894848.5
140.0261	673857.4
141.034	18934096.0
156.0576	48133116.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578482
PEPMASS=156.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040003 DCA_156.0575_17.7|4-Chloro-N,N-dimethylaniline|N,N-dimethyl-p-chloroaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3
INCHIAUX=IONGEXNDPXANJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578482
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578482
SCANS=36
121.0886	887599.4
140.0262	630058.1
141.034	18760274.0
156.0576	47766596.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578483
PEPMASS=156.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040004 DCA_156.0575_17.7|4-Chloro-N,N-dimethylaniline|N,N-dimethyl-p-chloroaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3
INCHIAUX=IONGEXNDPXANJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578483
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578483
SCANS=37
120.0806	58593.1
121.0886	1289071.5
140.0263	1533223.2
141.0341	41573592.0
156.0575	24681798.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578484
PEPMASS=156.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040005 DCA_156.0575_17.7|4-Chloro-N,N-dimethylaniline|N,N-dimethyl-p-chloroaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3
INCHIAUX=IONGEXNDPXANJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578484
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578484
SCANS=38
106.0652	181757.8
112.0074	64374.9
120.0809	138481.2
121.0886	1113165.8
140.0264	5945529.5
141.0341	52248984.0
156.0575	6872876.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578485
PEPMASS=142.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040201 DCA_142.0419_14.6|4-chloro-N-methylaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC1=CC=C(Cl)C=C1
INCHI=InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
INCHIAUX=XCEYKKJMLOFDSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578485
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578485
SCANS=39
65.0386	298073.2
91.0415	86540.8
92.0494	534439.4
98.9994	29255.1
100.0074	602192.5
106.0649	72725.1
107.073	40528.5
110.06	71486.0
126.0106	37133.2
127.0183	8267581.5
142.0417	9751.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578486
PEPMASS=170.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040301 DCA_170.0367_15.5|4`-Chloro-N-methylformanilide|N-(4-chlorophenyl)-N-methylformamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C=O)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C8H8ClNO/c1-10(6-11)8-4-2-7(9)3-5-8/h2-6H,1H3
INCHIAUX=XWQPXHSGRKRZPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578486
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578486
SCANS=40
106.0648	11321.8
107.0729	132801.1
113.0153	5680.9
127.018	33545.2
129.0101	128185.9
135.0675	6734.0
142.0419	42949.7
170.0366	5458905.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578487
PEPMASS=170.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040302 DCA_170.0367_15.5|4`-Chloro-N-methylformanilide|N-(4-chlorophenyl)-N-methylformamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C=O)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C8H8ClNO/c1-10(6-11)8-4-2-7(9)3-5-8/h2-6H,1H3
INCHIAUX=XWQPXHSGRKRZPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578487
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578487
SCANS=41
93.0574	6093.3
106.0647	8986.7
107.0729	142652.0
113.0148	7245.3
127.018	33971.0
129.0101	134381.6
135.0672	10292.8
142.0419	53048.6
170.0366	5361891.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578488
PEPMASS=170.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040303 DCA_170.0367_15.5|4`-Chloro-N-methylformanilide|N-(4-chlorophenyl)-N-methylformamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C=O)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C8H8ClNO/c1-10(6-11)8-4-2-7(9)3-5-8/h2-6H,1H3
INCHIAUX=XWQPXHSGRKRZPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578488
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578488
SCANS=42
65.0387	5033.9
92.0494	29418.2
93.0335	4488.2
93.0573	50451.1
94.0412	25618.2
95.0492	5537.9
101.015	4354.9
105.0447	4831.7
106.065	52533.2
107.0729	1115199.9
111.0437	11197.4
113.0151	28530.1
127.0182	207519.3
128.0262	24141.6
129.0101	506043.3
134.0597	9469.1
135.0677	55661.4
140.026	11016.3
141.0339	16194.3
142.0418	163056.3
155.013	15233.9
170.0366	3292280.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578489
PEPMASS=170.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040304 DCA_170.0367_15.5|4`-Chloro-N-methylformanilide|N-(4-chlorophenyl)-N-methylformamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C=O)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C8H8ClNO/c1-10(6-11)8-4-2-7(9)3-5-8/h2-6H,1H3
INCHIAUX=XWQPXHSGRKRZPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578489
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578489
SCANS=43
53.0386	6899.3
65.0384	18695.1
66.0464	9107.2
77.0384	6998.2
79.0542	11353.0
92.0494	44820.4
93.0336	10730.7
93.0573	139545.9
94.0413	87327.2
95.0492	19283.0
101.0154	9721.5
105.045	12121.9
106.0651	286192.0
107.0729	2072689.4
111.0439	29905.2
113.0151	27883.4
121.0395	10102.1
125.0599	2323.5
127.0183	411383.9
128.0021	5558.8
128.026	22998.7
129.0101	472796.0
134.06	16889.4
135.0677	57504.7
139.0055	4674.1
140.0262	29338.1
141.0339	26931.9
142.0418	104190.5
155.0131	33364.5
168.0206	2198.4
170.0366	1075882.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578490
PEPMASS=170.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040305 DCA_170.0367_15.5|4`-Chloro-N-methylformanilide|N-(4-chlorophenyl)-N-methylformamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C=O)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C8H8ClNO/c1-10(6-11)8-4-2-7(9)3-5-8/h2-6H,1H3
INCHIAUX=XWQPXHSGRKRZPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578490
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578490
SCANS=44
51.0229	4690.5
53.0386	11188.1
65.0385	51546.5
66.0464	29318.3
78.0463	6762.6
79.0541	21961.3
86.9995	2193.9
91.0543	6856.9
92.0494	46088.6
93.0335	12324.0
93.0573	224002.8
94.0413	128229.5
95.0491	24819.4
98.9996	4492.3
100.0072	8236.7
101.0151	12342.6
104.0493	5029.6
105.0448	19140.1
106.0651	1022456.4
107.0729	2151030.8
110.9996	2238.3
111.0439	37585.1
113.0151	13887.4
120.0442	4415.9
121.0397	17749.9
127.0183	565387.3
128.002	7895.7
128.026	12094.7
129.01	220301.1
134.0599	15637.6
135.0677	31217.8
138.0105	2329.7
139.0055	14455.4
140.026	48242.1
141.0339	38376.4
142.0418	39369.8
155.0131	24893.5
170.0366	234468.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578491
PEPMASS=170.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040306 DCA_170.0367_15.5|4`-Chloro-N-methylformanilide|N-(4-chlorophenyl)-N-methylformamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C=O)C1=CC=C(Cl)C=C1
INCHI=InChI=1S/C8H8ClNO/c1-10(6-11)8-4-2-7(9)3-5-8/h2-6H,1H3
INCHIAUX=XWQPXHSGRKRZPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578491
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578491
SCANS=45
50.0151	4864.6
51.023	4937.0
53.0386	15677.1
65.0385	99582.5
66.0464	54201.9
75.0229	11612.4
77.0383	17247.9
78.0464	17627.3
79.0541	46224.3
86.9995	5134.2
91.0415	2318.0
91.0541	7802.9
92.0494	48751.5
93.0573	210749.3
94.0413	120427.3
95.0491	38281.5
98.9996	6443.1
100.0073	38026.1
101.0152	6091.6
104.0493	6160.4
105.0447	25869.9
105.057	4986.2
106.0651	1916408.4
107.0728	1378160.1
110.0599	4443.2
110.9994	4258.2
111.0439	23684.0
113.0152	4765.0
120.0444	2214.1
121.0397	13890.9
127.0182	610623.0
128.0021	7692.3
128.0263	2109.7
129.01	76782.3
134.0599	13575.6
135.0674	11035.7
139.0056	25660.8
140.026	62275.8
141.0338	22874.3
142.0419	8576.7
155.0131	6882.0
170.0365	38557.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578492
PEPMASS=172.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040401 DCA_172.0523_8.8|5-Chloro-2-dimethylamino-phenol|5-chloro-2-(dimethylamino)phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578492
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578492
SCANS=46
67.0542	996.7
69.0338	1304.0
72.0447	1415.6
74.0601	1928.8
89.0709	6793.1
99.0805	1148.0
112.0392	1302.7
112.9658	21422.8
119.0601	2780.0
128.0456	937.3
130.0499	3741.5
136.0756	6415.9
137.0835	38843.9
155.0496	908325.2
172.0523	73192.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578493
PEPMASS=172.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040402 DCA_172.0523_8.8|5-Chloro-2-dimethylamino-phenol|5-chloro-2-(dimethylamino)phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578493
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578493
SCANS=47
67.0544	1002.4
69.0337	1460.7
69.0701	1241.0
72.0445	3339.1
74.0603	992.4
89.0711	5559.4
95.0494	956.0
99.0807	3493.2
119.0608	1770.3
128.0457	983.8
130.0507	1693.2
136.0757	8407.9
137.0835	40496.9
154.0414	10267.5
155.0496	926495.9
172.0523	70056.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578494
PEPMASS=172.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040403 DCA_172.0523_8.8|5-Chloro-2-dimethylamino-phenol|5-chloro-2-(dimethylamino)phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578494
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578494
SCANS=48
55.0542	1376.9
67.0543	1868.8
69.0335	1180.6
69.0698	1459.6
72.0444	6499.2
74.0601	1798.7
81.0697	1291.8
83.0854	1147.6
89.0708	5334.9
109.0647	1529.8
119.0601	1432.9
122.0599	1739.1
128.0453	4530.6
130.0499	1097.8
136.0758	6935.8
137.0835	30128.0
154.0417	62051.5
155.0496	909710.6
172.0524	6245.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578495
PEPMASS=172.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040404 DCA_172.0523_8.8|5-Chloro-2-dimethylamino-phenol|5-chloro-2-(dimethylamino)phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578495
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578495
SCANS=49
55.0541	3853.0
57.0698	1168.7
58.0651	1737.7
67.0541	4768.3
69.0698	1658.6
72.0445	8811.5
83.0854	1021.3
89.0708	1439.0
91.0541	4260.8
95.0487	1246.1
122.0601	7054.2
128.046	1569.5
136.0757	8529.9
137.0836	19128.6
154.0418	308890.9
155.0496	662013.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578496
PEPMASS=172.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040405 DCA_172.0523_8.8|5-Chloro-2-dimethylamino-phenol|5-chloro-2-(dimethylamino)phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578496
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578496
SCANS=50
55.0543	6097.0
56.0493	1395.7
57.0699	1439.2
58.065	1079.6
67.0541	5262.8
69.0698	1444.9
72.0443	11744.1
81.0695	1052.3
91.0543	6810.2
94.065	1578.5
95.0491	1809.4
112.0072	941.9
118.065	5837.3
119.0729	7215.5
122.06	10461.7
128.0456	1049.6
136.0757	10256.2
137.0835	8472.1
138.0102	1515.3
139.018	4348.7
154.0418	651441.7
155.0496	328658.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578497
PEPMASS=172.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET040406 DCA_172.0523_8.8|5-Chloro-2-dimethylamino-phenol|5-chloro-2-(dimethylamino)phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578497
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578497
SCANS=51
55.0543	9066.5
56.0495	967.1
67.0541	2121.6
72.0444	7832.9
91.0543	6825.7
94.0651	4067.0
95.049	1614.5
112.0074	890.3
112.9658	1235.1
118.065	36586.6
119.0729	41537.5
122.0599	8083.9
136.0759	6579.3
137.0841	1215.2
138.0101	6205.9
139.0181	24321.8
154.0418	738118.6
155.0496	104477.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578498
PEPMASS=188.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050001 DEP_188.1433_10.1|Deprenyl (Selegiline)|N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)N(C)CC#C
INCHI=InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
INCHIAUX=MEZLKOACVSPNER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578498
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578498
SCANS=52
65.0389	1566762.5
70.0654	1452122.5
89.0385	119480.3
91.0543	102887808.0
119.0859	309915.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578499
PEPMASS=188.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050002 DEP_188.1433_10.1|Deprenyl (Selegiline)|N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)N(C)CC#C
INCHI=InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
INCHIAUX=MEZLKOACVSPNER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578499
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578499
SCANS=53
65.0389	3519045.8
70.0654	593861.6
79.0543	146686.3
91.0543	94255576.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578500
PEPMASS=188.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050003 DEP_188.1433_10.1|Deprenyl (Selegiline)|N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)N(C)CC#C
INCHI=InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
INCHIAUX=MEZLKOACVSPNER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578500
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578500
SCANS=54
65.0389	132239.1
68.0498	49842.6
70.0654	6698954.5
77.0388	42948.5
91.0543	31283130.0
96.081	165776.2
97.0884	141738.7
119.0856	36116228.0
148.1122	148793.2
188.1435	34812748.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578501
PEPMASS=188.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050004 DEP_188.1433_10.1|Deprenyl (Selegiline)|N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)N(C)CC#C
INCHI=InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
INCHIAUX=MEZLKOACVSPNER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578501
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578501
SCANS=55
65.0389	70565.5
70.0654	7299926.0
77.0386	45272.3
91.0543	42372644.0
96.0808	224916.4
97.0888	78245.7
119.0856	36799440.0
148.1121	155493.0
188.1435	22010142.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578502
PEPMASS=188.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050005 DEP_188.1433_10.1|Deprenyl (Selegiline)|N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)N(C)CC#C
INCHI=InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
INCHIAUX=MEZLKOACVSPNER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578502
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578502
SCANS=56
65.0388	309577.2
70.0654	5373651.0
91.0543	78505272.0
96.0807	182077.1
119.0856	12734919.0
188.1437	1558018.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578503
PEPMASS=204.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050101 DEP_204.1383_10.9|Deprenyl N-Oxide|N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)N(C)(=O)CC#C
INCHI=InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
INCHIAUX=IVFPCTFUZXEDKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578503
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578503
SCANS=57
65.0389	381913.9
86.0602	8415703.0
91.0544	114710816.0
119.0858	16316803.0
204.1387	159030.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578504
PEPMASS=204.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050102 DEP_204.1383_10.9|Deprenyl N-Oxide|N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)N(C)(=O)CC#C
INCHI=InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
INCHIAUX=IVFPCTFUZXEDKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578504
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578504
SCANS=58
65.0389	908890.2
68.0498	1965453.25
69.0576	240886.0
86.0603	4421743.0
90.0466	134383.1
91.0544	127538968.0
119.0858	2540626.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578505
PEPMASS=204.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050103 DEP_204.1383_10.9|Deprenyl N-Oxide|N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)N(C)(=O)CC#C
INCHI=InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
INCHIAUX=IVFPCTFUZXEDKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578505
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578505
SCANS=59
65.039	2043626.625
68.0498	2636802.0
79.0544	170064.5
86.0603	1994605.0
89.0388	156124.1
91.0544	131151848.0
119.086	261068.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578506
PEPMASS=204.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050104 DEP_204.1383_10.9|Deprenyl N-Oxide|N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)N(C)(=O)CC#C
INCHI=InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
INCHIAUX=IVFPCTFUZXEDKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578506
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578506
SCANS=60
65.039	5061606.5
68.0498	2509254.25
79.0546	155785.8
86.0602	582710.5
91.0544	119304016.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578507
PEPMASS=204.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050105 DEP_204.1383_10.9|Deprenyl N-Oxide|N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)N(C)(=O)CC#C
INCHI=InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
INCHIAUX=IVFPCTFUZXEDKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578507
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578507
SCANS=61
77.0388	78399.5
86.0602	14111648.0
91.0544	46542816.0
119.0858	72972976.0
204.1388	16658464.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578508
PEPMASS=150.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050201 DEP_150.1278_9.6|Methamphetamine|N-methyl-1-phenylpropan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC(C)CC1=CC=CC=C1
INCHI=InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
INCHIAUX=MYWUZJCMWCOHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578508
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578508
SCANS=62
51.0231	2042.0
58.0653	6993.9
65.0387	7847.7
91.0543	1988200.8
119.0856	1409801.4
150.1279	758391.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578509
PEPMASS=150.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050202 DEP_150.1278_9.6|Methamphetamine|N-methyl-1-phenylpropan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC(C)CC1=CC=CC=C1
INCHI=InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
INCHIAUX=MYWUZJCMWCOHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578509
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578509
SCANS=63
58.0653	6159.0
65.0387	6003.2
91.0543	1966922.5
119.0857	1429114.1
150.1278	756620.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578510
PEPMASS=150.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050203 DEP_150.1278_9.6|Methamphetamine|N-methyl-1-phenylpropan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC(C)CC1=CC=CC=C1
INCHI=InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
INCHIAUX=MYWUZJCMWCOHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578510
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578510
SCANS=64
58.0653	6359.4
65.0386	10160.1
91.0543	3130445.2
119.0856	739517.4
150.1278	158490.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578511
PEPMASS=150.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050204 DEP_150.1278_9.6|Methamphetamine|N-methyl-1-phenylpropan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC(C)CC1=CC=CC=C1
INCHI=InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
INCHIAUX=MYWUZJCMWCOHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578511
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578511
SCANS=65
65.0385	19228.2
91.0543	3573907.2
119.0856	153267.7
150.1278	17401.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578512
PEPMASS=150.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050205 DEP_150.1278_9.6|Methamphetamine|N-methyl-1-phenylpropan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC(C)CC1=CC=CC=C1
INCHI=InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
INCHIAUX=MYWUZJCMWCOHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578512
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578512
SCANS=66
58.0653	8528.7
65.0386	42050.4
91.0543	3610411.5
119.0857	23154.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578514
PEPMASS=174.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050301 DEP_174.1277_10.3|N-desmethyldeprenyl (Desmethylselegiline)|1-phenyl-N-prop-2-ynylpropan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)NCC#C
INCHI=InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3
INCHIAUX=UUFAJPMQSFXDFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578514
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578514
SCANS=68
65.0386	310476.9
91.0541	49622988.0
119.0853	755625.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578515
PEPMASS=174.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050302 DEP_174.1277_10.3|N-desmethyldeprenyl (Desmethylselegiline)|1-phenyl-N-prop-2-ynylpropan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)NCC#C
INCHI=InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3
INCHIAUX=UUFAJPMQSFXDFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578515
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578515
SCANS=69
65.0387	744184.4
79.0543	57699.6
91.0541	48840172.0
119.0857	109852.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578516
PEPMASS=174.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050303 DEP_174.1277_10.3|N-desmethyldeprenyl (Desmethylselegiline)|1-phenyl-N-prop-2-ynylpropan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)NCC#C
INCHI=InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3
INCHIAUX=UUFAJPMQSFXDFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578516
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578516
SCANS=70
63.0231	79130.9
65.0387	1959566.0
79.0539	56155.4
91.054	45017504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578517
PEPMASS=174.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050304 DEP_174.1277_10.3|N-desmethyldeprenyl (Desmethylselegiline)|1-phenyl-N-prop-2-ynylpropan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)NCC#C
INCHI=InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3
INCHIAUX=UUFAJPMQSFXDFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578517
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578517
SCANS=71
56.0498	95209.3
65.0388	73284.2
91.054	26502372.0
119.0853	21447654.0
174.1274	5132644.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578518
PEPMASS=174.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050305 DEP_174.1277_10.3|N-desmethyldeprenyl (Desmethylselegiline)|1-phenyl-N-prop-2-ynylpropan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)NCC#C
INCHI=InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3
INCHIAUX=UUFAJPMQSFXDFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578518
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578518
SCANS=72
65.0388	89021.2
82.0651	34126.8
91.054	26924632.0
119.0853	18546396.0
174.1274	3835382.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578519
PEPMASS=204.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050401 DEP_204.1384_15.1 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578519
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578519
SCANS=73
51.0231	1029.9
58.0651	2040.1
68.0495	6661.3
70.0652	3161.6
86.0601	199918.5
91.0542	166759.8
119.0856	125972.4
204.1385	1007167.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578520
PEPMASS=204.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050402 DEP_204.1384_15.1 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578520
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578520
SCANS=74
58.0653	6500.8
68.0495	16803.0
70.0651	7199.1
86.0601	281375.3
91.0542	325497.5
109.0643	1471.6
119.0856	180977.5
204.1385	632245.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578521
PEPMASS=204.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050403 DEP_204.1384_15.1 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578521
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578521
SCANS=75
56.0497	2277.4
58.0653	11227.7
65.0386	2854.1
68.0495	52439.6
70.0651	2446.7
86.0601	261657.2
91.0542	834208.4
96.0808	2029.3
109.065	2537.3
119.0856	107141.8
204.1384	72566.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578522
PEPMASS=204.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050404 DEP_204.1384_15.1 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578522
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578522
SCANS=76
56.0496	5379.5
58.0653	18746.9
65.0386	7531.9
68.0495	70667.0
70.0653	1296.0
86.0601	145612.0
91.0543	1058708.5
96.081	4442.5
119.0855	23621.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578523
PEPMASS=204.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050405 DEP_204.1384_15.1 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578523
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578523
SCANS=77
56.0496	5186.3
58.0652	22225.8
65.0384	11734.4
68.0495	53218.2
86.0601	54013.3
91.0542	1064036.4
96.0807	5705.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578524
PEPMASS=204.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050406 DEP_204.1384_15.1 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578524
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578524
SCANS=78
51.023	1321.6
56.0496	5348.8
58.0652	19453.0
65.0386	33844.2
68.0495	30420.6
86.0601	21896.3
91.0542	1059778.9
96.0807	5879.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578525
PEPMASS=202.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050501 DEP_202.1225_16.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578525
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578525
SCANS=79
84.0443	5364.1
91.0542	32006.1
119.0855	21673.8
130.0646	1171.2
184.0758	14659.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578526
PEPMASS=202.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050502 DEP_202.1225_16.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578526
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578526
SCANS=80
84.0445	5917.2
91.0542	31994.7
119.0857	18619.7
130.0652	5939.8
184.076	16650.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578527
PEPMASS=202.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050503 DEP_202.1225_16.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578527
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578527
SCANS=81
84.0444	1056.6
91.0543	41126.2
119.0857	2650.4
130.0651	11393.4
156.0802	1802.2
184.0767	10249.20117
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578528
PEPMASS=202.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050504 DEP_202.1225_16.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578528
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578528
SCANS=82
91.0542	51908.3
117.057	2812.7
129.0695	5042.2
130.0653	16686.8
156.0809	1313.4
184.0753	2503.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578529
PEPMASS=202.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050505 DEP_202.1225_16.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578529
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578529
SCANS=83
55.0543	1118.8
91.0543	49664.4
117.0572	5235.2
129.0699	2696.9
130.0654	11790.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578530
PEPMASS=202.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050506 DEP_202.1225_16.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578530
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578530
SCANS=84
55.0543	1794.6
91.0542	46219.3
117.0572	6004.3
130.0651	12273.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578531
PEPMASS=216.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050601 DEP_216.1383_16.4 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)N(CC#C)C(C)=O
INCHI=InChI=1S/C14H17NO/c1-4-10-15(13(3)16)12(2)11-14-8-6-5-7-9-14/h1,5-9,12H,10-11H2,2-3H3
INCHIAUX=JJOSIKPABYYKOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578531
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578531
SCANS=85
57.0699	9499.7
72.0809	3173.8
77.0383	12337.2
91.0541	10014.4
95.0493	13738.8
98.0602	8424.5
105.0447	12515.0
119.0855	12507.4
142.0041	10916.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578532
PEPMASS=216.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050602 DEP_216.1383_16.4 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)N(CC#C)C(C)=O
INCHI=InChI=1S/C14H17NO/c1-4-10-15(13(3)16)12(2)11-14-8-6-5-7-9-14/h1,5-9,12H,10-11H2,2-3H3
INCHIAUX=JJOSIKPABYYKOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578532
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578532
SCANS=86
51.0232	1117.4
53.0387	6393.8
56.0496	1221.6
57.0699	9866.4
72.0809	1775.1
77.0385	19430.2
91.0542	16533.6
95.0492	34030.1
98.0598	5555.1
105.0447	25077.8
119.0856	9253.1
142.0042	12195.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578533
PEPMASS=216.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050603 DEP_216.1383_16.4 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)N(CC#C)C(C)=O
INCHI=InChI=1S/C14H17NO/c1-4-10-15(13(3)16)12(2)11-14-8-6-5-7-9-14/h1,5-9,12H,10-11H2,2-3H3
INCHIAUX=JJOSIKPABYYKOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578533
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578533
SCANS=87
51.023	1838.5
53.0388	14624.2
56.0496	1135.2
57.0699	2839.3
72.0808	2724.6
77.0386	33082.0
91.0542	29093.8
95.0491	102981.4
105.0448	68755.0
119.0857	1914.1
142.0036	6979.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578534
PEPMASS=216.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050604 DEP_216.1383_16.4 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)N(CC#C)C(C)=O
INCHI=InChI=1S/C14H17NO/c1-4-10-15(13(3)16)12(2)11-14-8-6-5-7-9-14/h1,5-9,12H,10-11H2,2-3H3
INCHIAUX=JJOSIKPABYYKOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578534
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578534
SCANS=88
50.0151	1363.1
51.0232	1970.0
53.0387	20494.2
57.07	5372.6
72.0807	1993.1
77.0386	31314.7
81.0336	4900.3
91.0542	30195.0
95.0492	132256.7
105.0448	97283.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578535
PEPMASS=216.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050605 DEP_216.1383_16.4 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)N(CC#C)C(C)=O
INCHI=InChI=1S/C14H17NO/c1-4-10-15(13(3)16)12(2)11-14-8-6-5-7-9-14/h1,5-9,12H,10-11H2,2-3H3
INCHIAUX=JJOSIKPABYYKOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578535
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578535
SCANS=89
50.0152	2410.1
51.0231	2742.1
53.0388	23372.6
55.0178	1258.6
57.0698	1474.7
77.0386	41214.4
81.0335	1891.5
91.0542	31135.9
95.0491	136175.6
105.0447	81926.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578536
PEPMASS=216.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET050606 DEP_216.1383_16.4 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC=CC=C1)N(CC#C)C(C)=O
INCHI=InChI=1S/C14H17NO/c1-4-10-15(13(3)16)12(2)11-14-8-6-5-7-9-14/h1,5-9,12H,10-11H2,2-3H3
INCHIAUX=JJOSIKPABYYKOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578536
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578536
SCANS=90
50.0153	5740.8
51.0232	6745.6
53.0387	18721.7
55.0181	1193.4
77.0386	44440.7
81.0338	2561.4
91.0543	26769.7
95.0492	123770.3
105.0447	77736.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578543
PEPMASS=232.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060001 FEN_232.1308_12.4|Feniramine (Fenfluramine)|N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNC(C)CC1=CC=CC(=C1)C(F)(F)F
INCHI=InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3
INCHIAUX=DBGIVFWFUFKIQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578543
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578543
SCANS=97
72.0807	240888.7
159.0415	52592656.0
167.0666	164152.2
187.0728	21013792.0
232.1306	59249260.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578544
PEPMASS=232.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060002 FEN_232.1308_12.4|Feniramine (Fenfluramine)|N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNC(C)CC1=CC=CC(=C1)C(F)(F)F
INCHI=InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3
INCHIAUX=DBGIVFWFUFKIQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578544
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578544
SCANS=98
72.0808	266271.2
89.0383	135712.9
109.0443	591424.4
147.0602	141776.8
159.0416	106235360.0
167.0666	162894.1
187.0727	6186439.0
232.1306	5017877.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578545
PEPMASS=232.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060003 FEN_232.1308_12.4|Feniramine (Fenfluramine)|N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNC(C)CC1=CC=CC(=C1)C(F)(F)F
INCHI=InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3
INCHIAUX=DBGIVFWFUFKIQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578545
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578545
SCANS=99
72.0808	191579.2
109.0446	2524101.5
139.035	318935.2
147.0602	204321.6
159.0416	116724048.0
187.0732	437914.4
232.1308	129047.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578546
PEPMASS=232.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060004 FEN_232.1308_12.4|Feniramine (Fenfluramine)|N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNC(C)CC1=CC=CC(=C1)C(F)(F)F
INCHI=InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3
INCHIAUX=DBGIVFWFUFKIQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578546
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578546
SCANS=100
72.0808	137094.0
83.0292	201136.8
89.0385	136998.2
109.0447	12225667.0
119.0286	182920.5
137.0396	173505.5
139.0352	1734479.4
147.0351	779167.4
147.0602	192001.8
159.0416	96113520.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578547
PEPMASS=232.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060005 FEN_232.1308_12.4|Feniramine (Fenfluramine)|N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNC(C)CC1=CC=CC(=C1)C(F)(F)F
INCHI=InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3
INCHIAUX=DBGIVFWFUFKIQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578547
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578547
SCANS=101
83.0291	493932.5
89.0383	389585.4
90.0463	352259.6
99.0229	295173.3
109.0447	36823264.0
119.0288	606127.9
133.0259	191541.0
137.0393	602687.5
139.0351	3995397.2
147.0351	2714386.8
147.0602	172052.2
159.0415	66625580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578548
PEPMASS=204.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060101 FEN_204.0996_12.2|N-desethylfeniramine (Norfenfluramine)|1-[3-(trifluoromethyl)phenyl]propan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(N)CC1=CC=CC(=C1)C(F)(F)F
INCHI=InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3
INCHIAUX=MLBHFBKZUPLWBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578548
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578548
SCANS=102
159.0415	16040365.0
167.0663	54835.9
172.0496	31811.1
187.0727	17906558.0
204.0992	9427557.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578549
PEPMASS=204.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060102 FEN_204.0996_12.2|N-desethylfeniramine (Norfenfluramine)|1-[3-(trifluoromethyl)phenyl]propan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(N)CC1=CC=CC(=C1)C(F)(F)F
INCHI=InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3
INCHIAUX=MLBHFBKZUPLWBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578549
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578549
SCANS=103
109.0445	146845.6
159.0416	25773860.0
167.066	72430.2
187.0727	13924855.0
204.0993	3750491.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578550
PEPMASS=204.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060103 FEN_204.0996_12.2|N-desethylfeniramine (Norfenfluramine)|1-[3-(trifluoromethyl)phenyl]propan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(N)CC1=CC=CC(=C1)C(F)(F)F
INCHI=InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3
INCHIAUX=MLBHFBKZUPLWBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578550
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578550
SCANS=104
109.0444	262037.0
147.0602	52378.5
159.0416	39636956.0
167.0662	53994.7
187.0727	2046592.5
204.0995	140540.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578551
PEPMASS=204.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060104 FEN_204.0996_12.2|N-desethylfeniramine (Norfenfluramine)|1-[3-(trifluoromethyl)phenyl]propan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(N)CC1=CC=CC(=C1)C(F)(F)F
INCHI=InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3
INCHIAUX=MLBHFBKZUPLWBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578551
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578551
SCANS=105
83.0293	41552.7
89.0388	42334.4
91.0539	41681.8
109.0446	1126026.5
139.0351	163569.0
147.0351	56226.9
147.0604	62575.0
159.0416	40936716.0
187.0732	114350.9
200.068	47337.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578552
PEPMASS=204.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060105 FEN_204.0996_12.2|N-desethylfeniramine (Norfenfluramine)|1-[3-(trifluoromethyl)phenyl]propan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(N)CC1=CC=CC(=C1)C(F)(F)F
INCHI=InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3
INCHIAUX=MLBHFBKZUPLWBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578552
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578552
SCANS=106
83.0291	72900.3
89.0385	56927.7
90.0462	67583.4
109.0446	5493582.0
139.0351	754464.0
147.0351	302725.9
147.0605	62342.8
158.0335	34448.4
159.0416	33991768.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578553
PEPMASS=246.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060201 FEN_246.1101_16.9 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578553
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578553
SCANS=107
60.0444	37047.9
158.0274	9018.3
159.0414	33113.7
164.0872	5811.2
183.062	2468.0
184.0931	29637.6
187.0731	33580.1
204.1014	128940.6
222.1126	2214589.5
224.1077	24854.3
226.1035	27308.4
236.1283	67113.38281
246.1101	370638.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578554
PEPMASS=246.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060202 FEN_246.1101_16.9 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578554
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578554
SCANS=108
60.0444	136209.0
83.0856	1792.5
97.0649	2016.0
115.0754	6999.4
135.0443	7156.4
137.0397	14153.0
141.0006	6634.5
141.051	5955.7
145.0649	6265.7
157.0456	2076.3
158.0271	6914.1
159.0417	244284.7
160.1122	11887.6
163.0553	11084.8
164.0872	24880.6
165.0713	10736.6
167.0667	28861.6
183.0619	25018.5
184.0933	295172.0
187.073	82821.3
204.1012	93056.3
206.0979	3719.2
222.1126	1627584.25
224.1076	19801.2
226.1041	22430.0
236.1284	49934.10938
246.11	37308.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578555
PEPMASS=246.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060203 FEN_246.1101_16.9 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578555
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578555
SCANS=109
55.0542	1179.0
57.0699	1962.6
60.0444	224654.5
69.07	1358.3
70.0651	1216.5
77.0386	1273.7
81.07	1288.9
83.0492	1008.0
83.0855	1042.4
91.0546	1333.6
94.0653	3890.1
95.0491	1874.2
97.0646	989.0
103.0354	1485.8
105.0451	1199.4
106.0465	5477.8
115.0756	4325.4
117.0702	1237.9
127.0354	50744.6
135.0444	1209.3
137.0398	31639.5
141.0005	4054.0
141.0511	11805.8
144.0808	6572.1
145.0648	1778.3
147.061	5490.7
157.0464	7871.7
158.0269	2108.9
159.0417	756315.8
160.1123	12408.9
163.0556	12232.7
164.0872	33646.8
165.0712	5416.9
167.0668	131613.8
183.0618	36792.2
184.0934	741312.7
186.0913	1427.8
187.0728	29817.4
204.1016	13986.8
206.0976	4499.8
208.0932	1246.6
222.1127	260900.3281
224.1087	1501.6
226.1037	5966.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578556
PEPMASS=246.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060204 FEN_246.1101_16.9 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578556
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578556
SCANS=110
53.0387	1819.9
55.0542	2143.3
57.0699	1390.8
60.0444	197139.4
66.015	2273.7
69.0699	5060.5
70.0652	9378.4
77.0386	1223.5
79.0541	1167.8
83.0855	1159.9
91.0544	3961.1
94.0652	12860.9
95.0491	6854.5
103.0354	5051.2
103.0543	7497.3
105.045	3400.0
106.0463	7804.6
109.0447	11950.4
116.0622	3762.4
117.0702	5482.7
123.0605	6486.5
127.0354	130409.8
137.0398	21476.8
139.0352	2105.3
141.0509	24058.2
144.0808	19875.8
146.0521	1073.9
147.0606	26314.7
149.0638	5789.6
157.0462	4521.8
159.0417	1008476.2
160.1124	4141.8
164.0872	29539.3
167.0667	159114.7
169.0694	1873.2
182.0777	1023.5
183.0623	9909.4
183.0863	1302.7
184.0934	321993.6
187.0731	1182.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578557
PEPMASS=246.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060205 FEN_246.1101_16.9 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578557
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578557
SCANS=111
53.0386	1944.9
55.0542	4701.4
60.0444	150892.7
66.015	4235.7
67.0543	1192.7
69.0699	3477.9
70.0651	14594.7
79.0542	1729.6
81.0698	1442.1
83.0293	1113.1
91.054	7955.2
93.0701	1431.3
94.0652	10426.3
95.0491	4380.1
103.0356	9783.7
103.0543	9867.3
105.0444	5162.7
106.0464	5275.1
109.0449	123663.7
115.0542	5255.8
116.0619	11717.5
117.07	11995.7
123.0606	6639.0
127.0354	113517.7
137.0398	14721.5
139.0354	15975.9
141.0511	26738.4
144.0809	20492.3
145.0648	7339.7
146.0525	13762.9
147.0351	6699.4
147.0605	37924.7
149.0638	5373.3
152.0436	4781.1
155.0597	12143.6
157.0462	1710.4
159.0417	1042203.8
164.0871	17583.4
165.0511	2094.4
167.0667	98071.2
169.0699	4573.4
173.0506	1625.2
182.078	1236.4
183.0849	1565.5
184.0933	57397.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578558
PEPMASS=246.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060206 FEN_246.1101_16.9 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578558
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578558
SCANS=112
53.0387	3686.9
55.0543	4873.1
60.0444	91518.7
66.015	2204.8
67.0542	2004.0
69.07	4208.1
70.0652	10794.5
77.0385	1067.5
79.0546	1014.9
81.0699	1652.6
83.0291	6574.9
91.0543	15977.7
93.0701	1080.3
94.0652	5330.5
95.0492	5091.7
103.0355	5413.6
103.054	8111.4
105.0448	3761.6
109.0449	401472.1
115.0544	13207.5
116.062	19066.8
117.0699	11202.3
123.0604	1864.8
127.0354	78256.8
137.0398	11906.1
139.0354	47000.7
141.0512	15122.9
144.0806	7793.5
146.0528	25230.5
147.0355	34247.0
147.0605	27937.0
149.064	3798.2
152.0435	3803.6
155.0603	15548.2
159.0417	713961.1
164.0873	2228.2
165.0508	1453.2
167.0668	30624.6
173.0508	1749.3
184.0929	5897.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578559
PEPMASS=220.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060301 FEN_220.0944_12.9|N-desethyl-N-hydroxylfeniramine|N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]hydroxylamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC(=CC=C1)C(F)(F)F)NO
INCHI=InChI=1S/C10H12F3NO/c1-7(14-15)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7,14-15H,5H2,1H3
INCHIAUX=WCJDAVUCGZTNMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578559
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578559
SCANS=113
59.0491	1068.7
87.0438	935.3
101.0599	4280.3
159.0416	231167.6
167.0673	1047.3
182.0784	2042.9
187.0729	399751.8
200.0875	885.5
220.0944	155921.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578560
PEPMASS=220.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060302 FEN_220.0944_12.9|N-desethyl-N-hydroxylfeniramine|N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]hydroxylamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC(=CC=C1)C(F)(F)F)NO
INCHI=InChI=1S/C10H12F3NO/c1-7(14-15)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7,14-15H,5H2,1H3
INCHIAUX=WCJDAVUCGZTNMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578560
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578560
SCANS=114
59.0491	1783.5
101.0597	3908.7
159.0417	467453.1
167.0669	1143.2
182.0768	1612.8
187.0729	255088.6
200.0874	913.7
220.0947	31985.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578561
PEPMASS=220.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060303 FEN_220.0944_12.9|N-desethyl-N-hydroxylfeniramine|N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]hydroxylamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC(=CC=C1)C(F)(F)F)NO
INCHI=InChI=1S/C10H12F3NO/c1-7(14-15)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7,14-15H,5H2,1H3
INCHIAUX=WCJDAVUCGZTNMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578561
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578561
SCANS=115
59.0491	3459.4
101.0598	1371.9
109.0443	811.8
159.0416	741773.9
167.0669	1233.7
187.073	28548.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578562
PEPMASS=220.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060304 FEN_220.0944_12.9|N-desethyl-N-hydroxylfeniramine|N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]hydroxylamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC(=CC=C1)C(F)(F)F)NO
INCHI=InChI=1S/C10H12F3NO/c1-7(14-15)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7,14-15H,5H2,1H3
INCHIAUX=WCJDAVUCGZTNMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578562
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578562
SCANS=116
59.0489	1354.5
87.0439	1146.4
109.0446	10832.3
130.0648	967.0
159.0417	723138.0
187.0727	1087.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578563
PEPMASS=220.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060305 FEN_220.0944_12.9|N-desethyl-N-hydroxylfeniramine|N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]hydroxylamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC(=CC=C1)C(F)(F)F)NO
INCHI=InChI=1S/C10H12F3NO/c1-7(14-15)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7,14-15H,5H2,1H3
INCHIAUX=WCJDAVUCGZTNMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578563
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578563
SCANS=117
59.0491	1200.7
91.054	1787.2
109.0448	86323.5
139.0352	12931.0
147.0354	5924.1
159.0416	602407.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578564
PEPMASS=220.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060306 FEN_220.0944_12.9|N-desethyl-N-hydroxylfeniramine|N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]hydroxylamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC(=CC=C1)C(F)(F)F)NO
INCHI=InChI=1S/C10H12F3NO/c1-7(14-15)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7,14-15H,5H2,1H3
INCHIAUX=WCJDAVUCGZTNMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578564
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578564
SCANS=118
59.0491	1283.4
91.0543	1684.9
109.0448	243286.9
130.0653	1192.4
139.0354	26679.2
147.0352	19278.9
159.0416	380859.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578565
PEPMASS=246.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060401 FEN_246.1101_16.1|N-desethyl-N-acetylfeniramine|N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC(=CC=C1)C(F)(F)F)NC(C)=O
INCHI=InChI=1S/C12H14F3NO/c1-8(16-9(2)17)6-10-4-3-5-11(7-10)12(13,14)15/h3-5,7-8H,6H2,1-2H3,(H,16,17)
INCHIAUX=ZVKARXLKNIBGIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578565
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578565
SCANS=119
60.0444	17595.5
60.0808	1571.7
123.1162	990.3
141.0006	4683.9
158.0272	14370.0
159.0416	43520.4
187.073	97124.8
214.0897	13043.94434
246.1102	75456.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578566
PEPMASS=246.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060402 FEN_246.1101_16.1|N-desethyl-N-acetylfeniramine|N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC(=CC=C1)C(F)(F)F)NC(C)=O
INCHI=InChI=1S/C12H14F3NO/c1-8(16-9(2)17)6-10-4-3-5-11(7-10)12(13,14)15/h3-5,7-8H,6H2,1-2H3,(H,16,17)
INCHIAUX=ZVKARXLKNIBGIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578566
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578566
SCANS=120
60.0444	19562.3
60.0808	1576.3
141.0003	12523.8
158.0272	11357.9
159.0417	146523.3
167.0674	807.6
187.073	58435.3
246.1101	9746.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578567
PEPMASS=246.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060403 FEN_246.1101_16.1|N-desethyl-N-acetylfeniramine|N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC(=CC=C1)C(F)(F)F)NC(C)=O
INCHI=InChI=1S/C12H14F3NO/c1-8(16-9(2)17)6-10-4-3-5-11(7-10)12(13,14)15/h3-5,7-8H,6H2,1-2H3,(H,16,17)
INCHIAUX=ZVKARXLKNIBGIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578567
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578567
SCANS=121
53.0385	1238.2
55.0541	862.6
57.07	1076.6
60.0444	16305.6
60.0807	1367.8
88.0754	833.8
95.0491	6156.3
95.0859	835.0
105.0447	5226.8
109.101	1501.8
123.1167	1200.1
141.0005	10214.5
159.0417	205687.3
167.0664	1023.6
187.073	3834.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578568
PEPMASS=246.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060404 FEN_246.1101_16.1|N-desethyl-N-acetylfeniramine|N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC(=CC=C1)C(F)(F)F)NC(C)=O
INCHI=InChI=1S/C12H14F3NO/c1-8(16-9(2)17)6-10-4-3-5-11(7-10)12(13,14)15/h3-5,7-8H,6H2,1-2H3,(H,16,17)
INCHIAUX=ZVKARXLKNIBGIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578568
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578568
SCANS=122
53.0385	4860.6
55.0542	1449.8
57.0699	1616.4
60.0444	11679.4
60.0808	1172.4
70.0654	1178.4
88.0757	933.7
91.054	967.4
95.0491	10782.0
95.086	1104.8
105.045	6529.0
109.045	3503.8
109.1015	1577.0
123.117	815.9
141.0007	1861.1
159.0418	194907.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578569
PEPMASS=246.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060405 FEN_246.1101_16.1|N-desethyl-N-acetylfeniramine|N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC(=CC=C1)C(F)(F)F)NC(C)=O
INCHI=InChI=1S/C12H14F3NO/c1-8(16-9(2)17)6-10-4-3-5-11(7-10)12(13,14)15/h3-5,7-8H,6H2,1-2H3,(H,16,17)
INCHIAUX=ZVKARXLKNIBGIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578569
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578569
SCANS=123
51.0229	885.8
53.0385	4078.7
55.0542	1840.5
57.0698	982.5
60.0444	9832.8
60.0805	1508.3
67.0542	901.8
70.0651	1318.9
77.0385	1134.0
81.0699	3072.0
95.0492	11929.5
105.0448	7610.7
109.0448	27425.4
139.0352	1936.2
147.0352	1515.4
159.0417	175079.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578570
PEPMASS=246.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET060406 FEN_246.1101_16.1|N-desethyl-N-acetylfeniramine|N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CC1=CC(=CC=C1)C(F)(F)F)NC(C)=O
INCHI=InChI=1S/C12H14F3NO/c1-8(16-9(2)17)6-10-4-3-5-11(7-10)12(13,14)15/h3-5,7-8H,6H2,1-2H3,(H,16,17)
INCHIAUX=ZVKARXLKNIBGIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578570
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578570
SCANS=124
51.023	1435.0
53.0386	4952.0
55.0543	1952.5
60.0444	5423.2
60.081	919.8
67.0542	1459.9
77.0387	1176.9
81.0698	832.1
91.0541	1015.7
95.0491	8556.1
105.0446	6924.3
109.0449	78247.9
139.0355	9680.0
147.0355	5652.9
159.0417	113174.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578572
PEPMASS=310.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET070002 FLU_310.1415_14.5|Fluoxetine|N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
INCHI=InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIAUX=RTHCYVBBDHJXIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578572
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578572
SCANS=126
91.054	62609.5
115.0542	15037.4
117.0697	73498.4
145.0262	13098.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578573
PEPMASS=310.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET070003 FLU_310.1415_14.5|Fluoxetine|N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
INCHI=InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIAUX=RTHCYVBBDHJXIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578573
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578573
SCANS=127
91.0542	113564.1
115.0542	47804.9
117.0697	118977.5
145.0257	17822.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578576
PEPMASS=410.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET070201 FLU_410.1574_18.4|Fluoxetine Succinamic Acid|4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)C(=O)CCC(O)=O
INCHI=InChI=1S/C21H22F3NO4/c1-25(19(26)11-12-20(27)28)14-13-18(15-5-3-2-4-6-15)29-17-9-7-16(8-10-17)21(22,23)24/h2-10,18H,11-14H2,1H3,(H,27,28)
INCHIAUX=SAIPSZMZTANCFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578576
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578576
SCANS=130
60.0809	3345.6
88.0757	12709.2
88.1121	28248.3
101.0233	1563.1
117.0702	6008.1
144.0657	94698.0
230.1179	4979.4
248.1283	151751.2969
392.1473	58181.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578577
PEPMASS=410.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET070202 FLU_410.1574_18.4|Fluoxetine Succinamic Acid|4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)C(=O)CCC(O)=O
INCHI=InChI=1S/C21H22F3NO4/c1-25(19(26)11-12-20(27)28)14-13-18(15-5-3-2-4-6-15)29-17-9-7-16(8-10-17)21(22,23)24/h2-10,18H,11-14H2,1H3,(H,27,28)
INCHIAUX=SAIPSZMZTANCFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578577
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578577
SCANS=131
60.0807	4959.4
88.0757	9348.9
88.1121	21923.8
98.0603	15130.2
101.0235	7722.8
114.055	1696.3
117.07	96445.6
127.0628	13685.7
144.0658	16491.1
176.1071	3549.2
230.1188	4071.5
245.0432	5771.3
251.0679	4442.5
392.1471	52725.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578578
PEPMASS=410.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET070203 FLU_410.1574_18.4|Fluoxetine Succinamic Acid|4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)C(=O)CCC(O)=O
INCHI=InChI=1S/C21H22F3NO4/c1-25(19(26)11-12-20(27)28)14-13-18(15-5-3-2-4-6-15)29-17-9-7-16(8-10-17)21(22,23)24/h2-10,18H,11-14H2,1H3,(H,27,28)
INCHIAUX=SAIPSZMZTANCFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578578
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578578
SCANS=132
60.0808	5128.1
70.065	5704.8
73.0281	909.6
81.0699	1247.3
88.0758	10942.5
88.1122	26716.0
91.0545	2094.5
98.0601	30813.3
99.068	9384.7
101.0233	10915.5
114.0555	1129.8
115.0541	9096.0
117.07	123047.4
118.078	1795.0
127.0629	41092.8
176.1072	6287.7
183.0603	1921.9
186.1285	1758.1
245.0428	960.0
251.0686	5136.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578579
PEPMASS=410.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET070204 FLU_410.1574_18.4|Fluoxetine Succinamic Acid|4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)C(=O)CCC(O)=O
INCHI=InChI=1S/C21H22F3NO4/c1-25(19(26)11-12-20(27)28)14-13-18(15-5-3-2-4-6-15)29-17-9-7-16(8-10-17)21(22,23)24/h2-10,18H,11-14H2,1H3,(H,27,28)
INCHIAUX=SAIPSZMZTANCFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578579
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578579
SCANS=133
55.0179	2228.2
60.0808	1913.4
70.0651	6916.3
73.0285	1015.1
81.0697	1146.7
88.0756	8283.4
88.1121	13893.5
91.0543	8484.2
98.0601	37726.0
99.0679	23054.1
100.0754	1308.4
101.0234	7340.7
115.0544	18486.7
117.07	79710.7
118.078	1389.8
127.0628	19161.0
176.1069	4349.2
183.0606	6733.5
186.1276	1128.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578580
PEPMASS=410.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET070205 FLU_410.1574_18.4|Fluoxetine Succinamic Acid|4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)C(=O)CCC(O)=O
INCHI=InChI=1S/C21H22F3NO4/c1-25(19(26)11-12-20(27)28)14-13-18(15-5-3-2-4-6-15)29-17-9-7-16(8-10-17)21(22,23)24/h2-10,18H,11-14H2,1H3,(H,27,28)
INCHIAUX=SAIPSZMZTANCFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578580
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578580
SCANS=134
55.0179	3262.8
60.0807	4184.9
70.0651	8801.2
73.0285	3827.1
88.0758	5225.3
88.1121	12874.0
91.0543	20880.0
98.0601	47172.5
99.0678	17434.7
101.0234	3657.7
115.0543	38161.0
117.07	55781.5
127.0631	5004.9
145.026	3296.5
176.1076	2165.5
183.0607	8114.3
186.128	1500.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578581
PEPMASS=410.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET070206 FLU_410.1574_18.4|Fluoxetine Succinamic Acid|4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)C(=O)CCC(O)=O
INCHI=InChI=1S/C21H22F3NO4/c1-25(19(26)11-12-20(27)28)14-13-18(15-5-3-2-4-6-15)29-17-9-7-16(8-10-17)21(22,23)24/h2-10,18H,11-14H2,1H3,(H,27,28)
INCHIAUX=SAIPSZMZTANCFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578581
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578581
SCANS=135
55.0179	2072.3
70.0651	5911.2
73.0284	3935.9
81.07	1598.8
88.0758	4045.5
88.1121	5302.4
91.0543	29399.5
98.0602	40717.4
99.0679	5770.8
100.0755	1047.1
115.0543	40971.9
117.07	27321.6
145.0264	6387.5
183.0609	7787.0
186.1288	887.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578582
PEPMASS=352.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET070403 FLU_352.1520_18.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578582
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578582
SCANS=136
60.0808	1321.5
86.06	40155.4
97.0647	10376.1
101.0596	6577.5
111.0807	1611.6
113.0597	1483.8
115.0748	2195.4
123.0802	3389.8
125.0598	1648.3
131.0699	2531.1
190.1226	47192.8
194.1158	2726.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578585
PEPMASS=235.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080003 LID_235.1805_10.1|Lidocaine|2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI=InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIAUX=NNJVILVZKWQKPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578585
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578585
SCANS=139
58.0656	12492260.0
86.0965	50939536.0
134.0968	63738.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578588
PEPMASS=251.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080101 LID_251.1754_11.0|Lidocaine N-Oxide|2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethanamine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC[N+]([O-])(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI=InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIAUX=YDVXPJXUHRROBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578588
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578588
SCANS=142
58.0656	6354571.0
60.0449	6084782.0
72.081	374470.0
74.0603	2298306.8
79.0545	1426114.0
84.081	324693.6
86.0966	28150244.0
88.0759	3142287.2
90.0917	47954.0
91.0544	962560.6
93.0701	615568.375
95.0493	1211531.9
103.0545	1329735.8
105.0448	334116.6563
105.0701	3101393.5
106.0653	767983.8
107.0732	3106121.5
107.0856	207673.7
117.07	65966.6
119.0732	290485.5
119.0858	55486.6
120.081	15433952.0
121.0651	59033.8
121.0889	326452.8
122.0966	1731455.6
123.0806	192917.7
133.0525	359163.5938
134.0966	515791.7
146.0966	56587.9
148.0761	745590.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578589
PEPMASS=251.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080102 LID_251.1754_11.0|Lidocaine N-Oxide|2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethanamine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC[N+]([O-])(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI=InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIAUX=YDVXPJXUHRROBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578589
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578589
SCANS=143
72.081	733086.9
74.0966	433977.4
86.0966	25636838.0
88.0757	2383082.2
120.0805	370693.0
130.0865	17700598.0
148.0758	1142965.2
164.1074	1081028.4
178.0867	146037.2
223.1442	377109.5
251.1759	119668376.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578590
PEPMASS=251.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080103 LID_251.1754_11.0|Lidocaine N-Oxide|2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethanamine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC[N+]([O-])(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI=InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIAUX=YDVXPJXUHRROBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578590
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578590
SCANS=144
58.0656	1541914.0
72.0811	2042623.1
73.0889	159791.8
74.0602	1256810.0
74.0967	881500.9
84.0811	158331.9
86.0966	64347380.0
88.0759	9471047.0
90.0913	129433.5
105.0701	240447.3
120.0809	1695934.2
121.0888	67433.1
122.0966	669484.5
123.0805	194452.3
130.0865	16631073.0
134.0968	75807.0
148.076	3734567.0
162.0914	85537.9
163.0995	501802.6
164.1074	3731165.5
178.0865	466838.4
223.1446	622688.9
233.1652	653611.4
251.1759	38272092.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578591
PEPMASS=251.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080104 LID_251.1754_11.0|Lidocaine N-Oxide|2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethanamine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC[N+]([O-])(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI=InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIAUX=YDVXPJXUHRROBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578591
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578591
SCANS=145
58.0656	3434031.5
60.0449	2138154.75
72.0811	1931505.4
74.0603	3244750.2
74.0967	978360.9
84.081	579074.1
86.0966	73250912.0
88.0758	18708518.0
90.0915	233558.2
105.07	1463023.0
107.0731	131886.5
112.0759	285268.9
120.081	7555475.5
121.0651	155926.0
121.0887	337000.1
122.0966	2836688.8
123.0806	948873.3
130.0865	2602101.5
132.0811	182520.8
133.0764	279617.2
134.0967	385563.9
146.0963	143831.8
148.076	4704416.5
162.0917	190962.3
163.0627	282032.8
163.0993	652929.6
164.1074	4049004.8
178.0864	226800.4
223.1443	152084.7
233.1653	410325.7
251.1759	1979057.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578592
PEPMASS=251.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080105 LID_251.1754_11.0|Lidocaine N-Oxide|2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethanamine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC[N+]([O-])(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI=InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIAUX=YDVXPJXUHRROBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578592
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578592
SCANS=146
58.0656	4047666.0
60.0448	4774661.0
72.0811	1161172.1
74.0603	3443212.8
74.0966	455847.0
79.0546	270927.8
84.081	701585.6
86.0966	51682268.0
88.0759	14786347.0
90.0915	179183.1
91.0543	72676.5
95.0494	69787.4
103.0546	212976.0
105.07	3171909.8
107.0732	623077.3
107.0858	144439.6
112.0758	148718.8
120.081	12338857.0
121.0646	155813.5
121.0886	442073.2
122.0966	4158867.8
123.0806	839188.8
130.0865	164939.5
132.0814	256935.7
133.0765	274483.4
134.0967	826068.0
146.0965	183304.7
147.0684	170362.3
148.076	2250600.5
150.0915	78111.7
162.0916	134771.4
163.063	140926.8
163.0996	72486.9
164.1075	1018480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578593
PEPMASS=207.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080201 LID_207.1492_9.6|N-desethyllidocaine|N-(2,6-dimethylphenyl)-2-(ethylamino)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNCC(=O)NC1=C(C)C=CC=C1C
INCHI=InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)
INCHIAUX=WRMRXPASUROZGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578593
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578593
SCANS=147
58.0654	12936866.0
73.0648	63447.2
105.0699	67981.5
107.0729	83767.4
122.0962	432081.1
123.0803	65367.0
132.0805	62974.6
134.0963	14117.3
150.091	103946.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578594
PEPMASS=207.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080202 LID_207.1492_9.6|N-desethyllidocaine|N-(2,6-dimethylphenyl)-2-(ethylamino)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNCC(=O)NC1=C(C)C=CC=C1C
INCHI=InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)
INCHIAUX=WRMRXPASUROZGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578594
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578594
SCANS=148
58.0654	10019564.0
73.0649	36883.6
79.0543	13448.1
103.0546	10455.2
105.0697	240233.4
106.0651	15211.5
107.0728	246564.5
117.0572	45857.6
122.0962	353979.4
123.0801	93347.6
132.0806	41470.2
134.0964	10377.9
150.0914	35835.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578595
PEPMASS=207.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080203 LID_207.1492_9.6|N-desethyllidocaine|N-(2,6-dimethylphenyl)-2-(ethylamino)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNCC(=O)NC1=C(C)C=CC=C1C
INCHI=InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)
INCHIAUX=WRMRXPASUROZGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578595
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578595
SCANS=149
58.0654	7049153.0
73.065	10706.8
79.0542	85702.5
103.0542	13823.4
105.0697	251970.8
106.0649	57594.1
107.0728	333894.8
117.0569	44952.4
122.0962	171978.0
123.0806	41205.9
132.0808	29769.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578596
PEPMASS=207.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080204 LID_207.1492_9.6|N-desethyllidocaine|N-(2,6-dimethylphenyl)-2-(ethylamino)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNCC(=O)NC1=C(C)C=CC=C1C
INCHI=InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)
INCHIAUX=WRMRXPASUROZGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578596
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578596
SCANS=150
58.0654	15239508.0
73.0647	148437.7
122.0962	676347.9
150.0914	17915.8
207.149	7934854.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578597
PEPMASS=207.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080205 LID_207.1492_9.6|N-desethyllidocaine|N-(2,6-dimethylphenyl)-2-(ethylamino)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNCC(=O)NC1=C(C)C=CC=C1C
INCHI=InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)
INCHIAUX=WRMRXPASUROZGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578597
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578597
SCANS=151
58.0654	16089958.0
73.0648	169948.7
122.0962	640216.6
150.0911	49088.8
207.149	2541655.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578598
PEPMASS=265.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080301 LID_265.1546_9.2|2-[[2-(diethylamino)acetyl]amino]-3-methylbenzoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(Nc1c(C)cccc1C(=O)O)CN(CC)CC
INCHI=InChI=1S/C14H20N2O3/c1-4-16(5-2)9-12(17)15-13-10(3)7-6-8-11(13)14(18)19/h6-8H,4-5,9H2,1-3H3,(H,15,17)(H,18,19)
INCHIAUX=ADEUTXKFSFCDGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578598
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578598
SCANS=152
59.0492	3684.5
72.0446	1069.3
73.0287	1062.4
86.0965	301738.4
87.0441	1888.0
100.0758	36105.6
101.0599	1158.4
115.039	1618.2
153.041	1783.2
165.0912	1730.4
265.1552	318729.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578599
PEPMASS=265.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080302 LID_265.1546_9.2|2-[[2-(diethylamino)acetyl]amino]-3-methylbenzoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(Nc1c(C)cccc1C(=O)O)CN(CC)CC
INCHI=InChI=1S/C14H20N2O3/c1-4-16(5-2)9-12(17)15-13-10(3)7-6-8-11(13)14(18)19/h6-8H,4-5,9H2,1-3H3,(H,15,17)(H,18,19)
INCHIAUX=ADEUTXKFSFCDGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578599
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578599
SCANS=153
57.0699	6063.5
58.0652	8154.6
59.0492	3933.7
69.0699	1355.7
72.0445	8061.5
73.0285	4187.1
81.07	1521.1
86.0965	580936.9
87.0443	3366.8
93.0701	1285.3
95.0857	3419.1
100.0758	33378.3
101.0597	1810.4
109.1012	1067.0
115.0391	2151.9
119.0855	1182.7
121.1012	1425.5
153.0407	1523.7
165.091	1699.9
193.0294	3828.7
265.1553	12711.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578600
PEPMASS=265.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080303 LID_265.1546_9.2|2-[[2-(diethylamino)acetyl]amino]-3-methylbenzoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(Nc1c(C)cccc1C(=O)O)CN(CC)CC
INCHI=InChI=1S/C14H20N2O3/c1-4-16(5-2)9-12(17)15-13-10(3)7-6-8-11(13)14(18)19/h6-8H,4-5,9H2,1-3H3,(H,15,17)(H,18,19)
INCHIAUX=ADEUTXKFSFCDGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578600
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578600
SCANS=154
55.018	1011.8
55.0545	927.9
57.0699	5837.1
58.0652	15984.3
59.0491	5831.0
67.0543	850.3
69.07	2088.3
72.0444	15479.7
73.0286	1726.0
81.0699	1118.6
86.0965	532206.0
87.0442	4225.9
93.0701	1155.1
95.0495	1632.2
95.0858	1238.4
100.0758	17805.0
101.0599	1750.2
107.0855	1681.8
109.1014	1263.7
115.0393	4016.1
119.0857	1333.3
159.1168	1279.2
193.029	826.3
265.1538	848.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578601
PEPMASS=265.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080304 LID_265.1546_9.2|2-[[2-(diethylamino)acetyl]amino]-3-methylbenzoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(Nc1c(C)cccc1C(=O)O)CN(CC)CC
INCHI=InChI=1S/C14H20N2O3/c1-4-16(5-2)9-12(17)15-13-10(3)7-6-8-11(13)14(18)19/h6-8H,4-5,9H2,1-3H3,(H,15,17)(H,18,19)
INCHIAUX=ADEUTXKFSFCDGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578601
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578601
SCANS=155
55.018	3572.8
55.0543	801.0
57.0698	4497.9
58.0652	35075.0
59.0491	3309.3
67.0542	1160.8
69.07	1838.0
72.0444	15206.4
73.0283	1445.0
79.0544	1286.0
81.0699	3772.3
86.0965	422981.9
87.0441	3569.4
91.0543	1611.8
93.0698	1243.7
95.0857	1450.8
100.0757	7522.6
105.07	1609.7
107.0856	1806.5
109.1013	1009.7
115.0393	925.6
119.0861	1729.3
121.1012	1298.8
159.117	943.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578602
PEPMASS=265.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080305 LID_265.1546_9.2|2-[[2-(diethylamino)acetyl]amino]-3-methylbenzoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(Nc1c(C)cccc1C(=O)O)CN(CC)CC
INCHI=InChI=1S/C14H20N2O3/c1-4-16(5-2)9-12(17)15-13-10(3)7-6-8-11(13)14(18)19/h6-8H,4-5,9H2,1-3H3,(H,15,17)(H,18,19)
INCHIAUX=ADEUTXKFSFCDGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578602
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578602
SCANS=156
55.0178	4355.3
55.0544	3380.2
57.0699	3215.1
58.0652	60357.6
59.0493	1877.7
67.0542	2103.6
69.07	1487.9
72.0446	9105.5
73.0286	1683.2
79.0544	3552.4
81.0698	1986.0
86.0965	284226.8
87.0443	933.5
91.0544	4891.9
93.0697	1731.3
95.0495	1552.9
95.0858	1947.7
100.076	1040.5
105.0698	2798.2
107.0858	1653.5
119.0859	1239.9
121.1008	909.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578603
PEPMASS=265.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080306 LID_265.1546_9.2|2-[[2-(diethylamino)acetyl]amino]-3-methylbenzoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(Nc1c(C)cccc1C(=O)O)CN(CC)CC
INCHI=InChI=1S/C14H20N2O3/c1-4-16(5-2)9-12(17)15-13-10(3)7-6-8-11(13)14(18)19/h6-8H,4-5,9H2,1-3H3,(H,15,17)(H,18,19)
INCHIAUX=ADEUTXKFSFCDGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578603
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578603
SCANS=157
55.0178	5590.4
55.0542	1923.4
58.0652	58883.8
59.0493	1263.8
67.0543	3298.4
69.0698	954.7
72.0445	6701.6
73.0283	930.1
79.0544	1782.8
81.0699	1727.3
86.0965	170473.5
91.0544	7451.3
93.0701	1596.3
95.0494	1137.6
105.0701	3940.1
119.0855	1391.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578604
PEPMASS=233.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080403 LID_233.1648_14.5|N-(2,6-dimethylphenyl)-2-[ethenyl(ethyl)amino]acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCN(CC(=O)NC1=C(C)C=CC=C1C)C=C
INCHI=InChI=1S/C14H20N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h5,7-9H,1,6,10H2,2-4H3,(H,15,17)
INCHIAUX=TXEIHNNJACYVDP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578604
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578604
SCANS=158
55.0543	8814.3
58.0653	64565.0
59.0493	2213.2
67.0543	2800.1
69.0698	2002.9
73.0647	2870.9
79.0542	2868.9
81.0698	2043.5
83.0492	9206.1
84.0808	11961.9
91.0539	2335.5
95.0857	1609.7
97.0648	3093.4
101.0599	10783.8
105.0698	16439.6
107.0854	1352.8
109.1014	1656.4
111.0438	1694.8
113.0594	2079.6
118.065	2980.9
119.0855	5388.3
123.0804	2378.1
131.0855	3153.7
133.0887	9579.6
145.1015	1797.3
148.1121	156000.8
161.0708	1746.9
207.1599	1400.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578605
PEPMASS=180.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080501 LID_180.1018_12.9|Acetamide, N-(2,6-dimethylphenyl)-2-hydroxy-|N-(2,6-dimethylphenyl)-2-hydroxyacetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC=CC(C)=C1NC(=O)CO
INCHI=InChI=1S/C10H13NO2/c1-7-4-3-5-8(2)10(7)11-9(13)6-12/h3-5,12H,6H2,1-2H3,(H,11,13)
INCHIAUX=LUIJJBHAVXGCTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578605
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578605
SCANS=159
55.0542	828.2
59.0491	3968.7
73.0647	5779.7
87.0442	5782.2
89.0598	1904.9
101.0598	5124.7
101.0962	1126.5
107.0704	5592.6
117.0699	869.7
120.081	4977.7
121.0077	4640.3
122.0966	45927.9
125.0028	1965.3
134.0967	17829.2
135.0805	26123.2
139.0184	9751.0
147.0683	1604.1
148.0394	5435.2
149.0235	3078.2
162.0915	36455.2
163.0394	1226.9
180.102	138067.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578606
PEPMASS=180.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080502 LID_180.1018_12.9|Acetamide, N-(2,6-dimethylphenyl)-2-hydroxy-|N-(2,6-dimethylphenyl)-2-hydroxyacetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC=CC(C)=C1NC(=O)CO
INCHI=InChI=1S/C10H13NO2/c1-7-4-3-5-8(2)10(7)11-9(13)6-12/h3-5,12H,6H2,1-2H3,(H,11,13)
INCHIAUX=LUIJJBHAVXGCTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578606
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578606
SCANS=160
55.054	844.5
59.0491	4747.0
73.0649	6019.8
87.0441	7098.4
89.0596	3257.3
101.0597	4002.3
101.0961	1253.9
107.07	4739.2
111.0231	3682.7
119.0854	1830.0
120.0807	3880.3
121.0075	4955.6
122.0966	52194.8
125.002	2641.7
134.0966	22181.9
135.0806	27991.5
138.0544	846.7
138.0908	1106.0
139.0183	10671.5
147.0679	1290.8
148.0394	6434.7
149.023	2583.5
162.0915	38291.0
180.1019	122830.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578607
PEPMASS=180.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080503 LID_180.1018_12.9|Acetamide, N-(2,6-dimethylphenyl)-2-hydroxy-|N-(2,6-dimethylphenyl)-2-hydroxyacetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC=CC(C)=C1NC(=O)CO
INCHI=InChI=1S/C10H13NO2/c1-7-4-3-5-8(2)10(7)11-9(13)6-12/h3-5,12H,6H2,1-2H3,(H,11,13)
INCHIAUX=LUIJJBHAVXGCTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578607
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578607
SCANS=161
57.0699	3446.9
59.0492	5061.0
73.0649	4154.8
87.044	6064.3
89.0599	3673.4
91.0544	890.2
97.0077	1499.3
101.0599	1152.4
105.07	1704.3
107.0857	6107.1
111.0233	8678.6
117.0703	4284.6
119.0858	5667.5
120.081	13319.7
121.0649	1718.8
122.0715	3656.4
122.0966	68627.3
132.0808	5351.5
134.0966	54102.3
135.0806	31786.2
138.055	1466.2
138.0909	1292.7
139.0183	5094.2
144.0814	858.0
147.0679	15596.9
148.0394	5894.8
162.0915	22656.3
163.0389	993.8
180.1024	25457.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578608
PEPMASS=180.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080504 LID_180.1018_12.9|Acetamide, N-(2,6-dimethylphenyl)-2-hydroxy-|N-(2,6-dimethylphenyl)-2-hydroxyacetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC=CC(C)=C1NC(=O)CO
INCHI=InChI=1S/C10H13NO2/c1-7-4-3-5-8(2)10(7)11-9(13)6-12/h3-5,12H,6H2,1-2H3,(H,11,13)
INCHIAUX=LUIJJBHAVXGCTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578608
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578608
SCANS=162
55.0541	845.0
57.0699	987.2
59.0493	3847.6
67.0541	883.0
73.0649	1635.2
79.0544	3846.1
81.0698	892.3
87.0442	1509.8
91.0544	4305.6
93.0703	1122.3
97.0078	6109.0
105.0701	9932.4
107.0732	15672.7
107.0855	16499.7
117.0701	7252.3
118.0655	944.9
119.073	5063.4
119.0859	3707.4
120.0809	13120.1
121.0077	1370.5
121.0653	1257.2
121.0889	3115.5
122.0717	3260.3
122.0966	49636.4
123.0808	1112.4
125.0026	5397.3
125.0391	1032.1
132.0814	1773.5
134.0965	43605.6
135.0806	28568.6
138.0916	1586.4
139.0183	1540.5
144.0812	745.6
147.0681	17738.0
148.0395	4096.2
149.0239	855.6
162.0915	4981.2
180.1017	3366.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578609
PEPMASS=180.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080505 LID_180.1018_12.9|Acetamide, N-(2,6-dimethylphenyl)-2-hydroxy-|N-(2,6-dimethylphenyl)-2-hydroxyacetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC=CC(C)=C1NC(=O)CO
INCHI=InChI=1S/C10H13NO2/c1-7-4-3-5-8(2)10(7)11-9(13)6-12/h3-5,12H,6H2,1-2H3,(H,11,13)
INCHIAUX=LUIJJBHAVXGCTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578609
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578609
SCANS=163
53.0385	841.5
59.0492	1130.4
65.0386	1228.6
67.0543	1440.2
73.0647	1637.9
79.0543	10218.1
81.0699	904.5
91.0543	13639.1
93.0701	3235.8
95.049	1039.1
97.0077	10028.6
105.0701	23406.5
106.0651	3667.6
107.0732	28493.8
107.0855	18918.5
109.0648	1296.2
111.0234	7868.0
115.0541	843.5
117.0571	1541.3
117.0701	3343.0
118.0651	3528.3
119.0603	1298.1
119.0734	9374.7
119.0856	1664.5
120.0811	11948.4
121.0887	1779.7
122.0716	1287.9
122.0966	24846.1
123.0807	1283.0
125.0027	1336.6
125.0389	1268.1
132.0809	1262.2
134.0966	26365.3
135.0805	17135.6
147.0683	9530.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578610
PEPMASS=180.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080506 LID_180.1018_12.9|Acetamide, N-(2,6-dimethylphenyl)-2-hydroxy-|N-(2,6-dimethylphenyl)-2-hydroxyacetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC=CC(C)=C1NC(=O)CO
INCHI=InChI=1S/C10H13NO2/c1-7-4-3-5-8(2)10(7)11-9(13)6-12/h3-5,12H,6H2,1-2H3,(H,11,13)
INCHIAUX=LUIJJBHAVXGCTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578610
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578610
SCANS=164
53.0386	1394.7
65.0387	4629.5
67.0544	1539.4
79.0543	16779.1
91.0544	20264.8
93.0699	1394.2
95.0493	6103.2
97.0077	10949.8
105.0701	20192.5
106.0654	5718.6
107.0732	35566.4
107.0851	8781.0
109.065	1031.0
111.0235	4426.7
115.0541	3153.0
117.0576	1716.2
117.0702	1324.6
118.065	8054.1
119.0605	1694.3
119.0732	10551.3
119.0856	1313.7
120.081	10190.0
122.0714	1618.0
122.0965	9795.6
134.0964	10395.0
135.0802	6408.1
147.0683	3571.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578611
PEPMASS=251.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080601 LID_251.1754_8.2 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578611
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578611
SCANS=165
57.0335	3943.8
59.0492	61059.1
73.0285	1817.3
86.0965	24872.3
87.0441	4083.7
89.0598	1607.4
101.0598	1425.5
107.0852	911.3
109.1014	1135.1
117.0911	34945.1
119.0853	932.3
133.1013	1157.7
137.0963	1202.0
150.0549	4086.2
191.1794	8702.7
206.117	1112.7
233.1658	68604.0
251.1763	54681.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578612
PEPMASS=251.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080602 LID_251.1754_8.2 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578612
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578612
SCANS=166
57.0335	4371.2
57.07	1249.1
58.0652	1282.4
59.0492	80613.8
69.0698	1227.2
73.0285	4105.0
81.0697	2762.0
84.081	6480.4
86.0965	77392.5
87.0441	5700.1
89.0597	1798.7
95.0857	2008.8
101.0599	1242.3
109.0648	809.3
109.1013	1162.0
117.0911	13560.9
119.0856	1199.1
121.1016	3251.4
123.081	949.1
135.117	1359.3
137.096	2128.5
145.1018	946.0
149.133	1119.9
150.055	7769.8
151.0585	12269.9209
152.0472	1817.9
191.1796	11844.6
206.118	1861.6
233.1657	50944.9
251.175	6976.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578613
PEPMASS=251.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080603 LID_251.1754_8.2 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578613
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578613
SCANS=167
55.0543	1565.7
57.0335	3591.1
57.0698	3631.0
58.0652	850.4
59.0492	62820.4
67.0542	1829.4
69.0701	1553.8
73.0284	3507.9
79.0544	956.4
81.07	3671.3
84.0809	5845.7
86.0965	107144.5
87.0442	1433.0
93.0698	1084.7
95.0495	1306.7
95.0856	6466.3
101.06	1092.7
107.0859	1914.0
109.0645	1227.1
109.1013	3954.9
121.0288	1268.8
121.1012	4649.6
123.0802	1708.4
135.1171	1207.2
145.101	1272.9
149.133	865.3
150.0551	7416.0
152.047	1555.6
191.1799	9771.0
233.1655	4783.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578614
PEPMASS=251.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080604 LID_251.1754_8.2 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578614
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578614
SCANS=168
53.0384	1158.2
55.0542	3909.0
57.0336	4021.1
57.0698	5540.7
58.065	5249.0
59.0492	43771.6
67.0543	4050.2
69.0698	3905.0
73.0283	1720.9
79.0542	3859.1
81.0699	4582.8
84.0809	1967.5
86.0965	104157.7
87.0439	1090.1
91.0543	1382.9
93.0701	1718.2
95.0491	3765.2
95.0855	6487.8
105.0699	4501.7
107.0855	4969.6
109.0651	1058.6
109.1012	4382.2
119.0607	1484.0
119.0852	1473.0
120.0641	1917.6
121.029	1288.0
121.1013	3601.7
133.1017	918.6
135.1171	977.1
149.133	1096.8
150.0551	1569.6
152.0471	884.2
191.18	1428.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578615
PEPMASS=251.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080605 LID_251.1754_8.2 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578615
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578615
SCANS=169
53.0024	846.3
53.0386	1277.8
55.0542	4777.3
57.0336	819.1
57.0699	1049.5
58.0652	10004.5
59.0492	32316.5
67.0544	6469.8
69.0699	2047.5
73.0285	1552.5
79.0542	4406.4
81.0699	4479.5
84.0807	1078.7
86.0965	79612.4
87.0441	1433.2
91.0542	5069.0
93.0702	3902.4
95.0492	4676.0
95.0857	6196.6
97.0077	1415.3
105.0449	1682.9
105.0698	3617.3
107.0854	1567.3
109.1015	1616.3
119.0606	1834.6
119.0858	3534.3
120.0642	3503.0
121.0282	1086.9
121.1015	3349.0
135.1172	1248.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578616
PEPMASS=251.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET080606 LID_251.1754_8.2 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578616
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578616
SCANS=170
53.0022	931.1
53.0386	2032.8
55.0543	4095.6
57.0699	1966.8
58.0652	14363.3
59.0492	23531.5
67.0543	6022.6
69.0698	1655.7
79.0542	7362.8
81.0699	4755.5
86.0965	57973.6
87.0439	842.1
91.0542	5507.7
93.07	3664.3
95.0493	4733.5
95.0854	3702.6
97.0077	4103.2
105.0448	1565.7
105.0701	5052.2
107.0854	1818.7
109.0649	970.8
109.1013	984.2
119.0604	3574.3
120.0642	3191.9
121.0288	1145.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578617
PEPMASS=180.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090001 MEX_180.1383_11.9|Mexiletine|1-(2,6-dimethylphenoxy)propan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(N)COc1c(C)cccc1C
INCHI=InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
INCHIAUX=VLPIATFUUWWMKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578617
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578617
SCANS=171
58.0654	15627584.0
105.0698	324940.6
107.0855	98322.0
121.0647	779977.8
123.0803	276180.6
133.0759	55185.3
135.0804	286606.2
135.1165	74900.0
145.1011	40549.2
163.1116	1744752.8
180.1381	3794976.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578618
PEPMASS=180.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090002 MEX_180.1383_11.9|Mexiletine|1-(2,6-dimethylphenoxy)propan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(N)COc1c(C)cccc1C
INCHI=InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
INCHIAUX=VLPIATFUUWWMKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578618
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578618
SCANS=172
58.0654	16044995.0
105.0698	453420.1
107.0854	130072.3
121.0647	999735.2
123.0803	367728.2
133.0762	73198.4
135.0802	355132.9
135.1164	86724.7
145.1011	65413.1
163.1116	1709421.6
180.1381	2491214.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578619
PEPMASS=180.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090003 MEX_180.1383_11.9|Mexiletine|1-(2,6-dimethylphenoxy)propan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(N)COc1c(C)cccc1C
INCHI=InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
INCHIAUX=VLPIATFUUWWMKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578619
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578619
SCANS=173
58.0654	13025095.0
79.0543	118453.2
91.0542	60469.3
93.0698	50828.4
95.049	69541.2
103.0541	88817.8
105.0698	2241323.8
107.0854	230944.2
121.0647	1742696.4
122.0725	39343.2
123.0803	582074.9
133.0758	133127.6
135.0804	502796.8
135.1164	44095.9
145.1012	20291.8
163.1116	459560.4
180.1383	122365.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578620
PEPMASS=180.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090004 MEX_180.1383_11.9|Mexiletine|1-(2,6-dimethylphenoxy)propan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(N)COc1c(C)cccc1C
INCHI=InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
INCHIAUX=VLPIATFUUWWMKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578620
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578620
SCANS=174
58.0655	8940551.0
77.0387	38856.0
79.0543	611424.4
91.0542	252672.0
93.0699	139590.8
95.0491	289957.0
103.0542	398464.2
105.0698	3405287.8
107.0855	178706.4
109.0649	13924.9
117.0698	10157.3
119.0857	9843.5
121.0647	1495070.5
122.0725	38797.3
123.0803	317044.3
133.0761	62140.5
135.0804	288529.7
163.1117	66084.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578621
PEPMASS=180.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090005 MEX_180.1383_11.9|Mexiletine|1-(2,6-dimethylphenoxy)propan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(N)COc1c(C)cccc1C
INCHI=InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
INCHIAUX=VLPIATFUUWWMKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578621
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578621
SCANS=175
58.0655	5677521.5
77.0386	100795.2
79.0543	1383533.8
91.0542	416968.5
93.0698	195621.7
95.0491	975865.9
103.0542	851329.1
105.0451	204843.2969
105.0698	2767326.2
107.0854	99821.3
109.0648	33096.6
117.07	12426.0
119.0858	14794.7
121.0647	881006.6
122.0727	15301.6
123.0802	98334.9
130.0772	9017.6
133.0756	11459.1
135.0803	144543.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578622
PEPMASS=222.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090101 MEX_222.1488_17.1|Mexiletine acetate|N-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(C)=O
INCHI=InChI=1S/C13H19NO2/c1-9-6-5-7-10(2)13(9)16-8-11(3)14-12(4)15/h5-7,11H,8H2,1-4H3,(H,14,15)
INCHIAUX=DNSFMKGQWLZMOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578622
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578622
SCANS=176
58.0651	1669489.8
100.0756	31057242.0
163.1117	85885.8
180.1381	342742.5
222.1487	2016335.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578623
PEPMASS=222.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090102 MEX_222.1488_17.1|Mexiletine acetate|N-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(C)=O
INCHI=InChI=1S/C13H19NO2/c1-9-6-5-7-10(2)13(9)16-8-11(3)14-12(4)15/h5-7,11H,8H2,1-4H3,(H,14,15)
INCHIAUX=DNSFMKGQWLZMOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578623
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578623
SCANS=177
58.0651	4231390.0
100.0756	31605122.0
163.1116	121218.4
180.1381	358644.4
222.1487	302243.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578624
PEPMASS=222.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090103 MEX_222.1488_17.1|Mexiletine acetate|N-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(C)=O
INCHI=InChI=1S/C13H19NO2/c1-9-6-5-7-10(2)13(9)16-8-11(3)14-12(4)15/h5-7,11H,8H2,1-4H3,(H,14,15)
INCHIAUX=DNSFMKGQWLZMOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578624
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578624
SCANS=178
58.0651	10251666.0
60.0444	26346.3
100.0756	19786554.0
105.0699	59007.5
121.0648	113614.9
123.0801	26032.1
135.0802	26814.5
163.1115	62307.5
180.1381	69496.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578625
PEPMASS=222.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090104 MEX_222.1488_17.1|Mexiletine acetate|N-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(C)=O
INCHI=InChI=1S/C13H19NO2/c1-9-6-5-7-10(2)13(9)16-8-11(3)14-12(4)15/h5-7,11H,8H2,1-4H3,(H,14,15)
INCHIAUX=DNSFMKGQWLZMOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578625
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578625
SCANS=179
53.0022	20969.1
58.0651	14756634.0
60.0444	58432.3
79.0541	25419.4
100.0756	10978723.0
105.0699	254892.3
107.0853	28610.1
121.0648	162630.7
133.076	21652.5
135.0802	38663.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578626
PEPMASS=222.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090105 MEX_222.1488_17.1|Mexiletine acetate|N-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(C)=O
INCHI=InChI=1S/C13H19NO2/c1-9-6-5-7-10(2)13(9)16-8-11(3)14-12(4)15/h5-7,11H,8H2,1-4H3,(H,14,15)
INCHIAUX=DNSFMKGQWLZMOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578626
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578626
SCANS=180
53.0023	52616.8
58.0651	14855257.0
60.0444	100483.3
79.0541	108403.6
91.0544	46310.3
93.0696	25703.8
95.0491	40442.1
100.0756	4336336.0
103.0541	62123.8
105.0446	21097.4
105.0698	327333.5
107.0855	18918.4
121.0647	146475.5
123.0803	19231.8
135.0801	32579.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578627
PEPMASS=222.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090106 MEX_222.1488_17.1|Mexiletine acetate|N-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(C)=O
INCHI=InChI=1S/C13H19NO2/c1-9-6-5-7-10(2)13(9)16-8-11(3)14-12(4)15/h5-7,11H,8H2,1-4H3,(H,14,15)
INCHIAUX=DNSFMKGQWLZMOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578627
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578627
SCANS=181
53.0022	70245.1
53.0386	51744.0
53.9975	21564.8
58.0651	12496463.0
60.0444	92364.5
77.0387	37772.9
79.0542	234538.2
91.0543	114495.1
93.0696	39622.2
95.0491	110085.6
100.0756	1665046.0
103.0542	134208.1
105.045	65845.1
105.0699	292944.0
107.0853	21063.6
121.0647	103362.5
135.0803	25251.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578628
PEPMASS=236.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090201 MEX_236.1645_17.7|N-propionylmexiletine|Mexiletine propionate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC(=O)NC(C)COc1c(C)cccc1C
INCHI=InChI=1S/C14H21NO2/c1-5-13(16)15-12(4)9-17-14-10(2)7-6-8-11(14)3/h6-8,12H,5,9H2,1-4H3,(H,15,16)
INCHIAUX=KQTNKAWCVIBWHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578628
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578628
SCANS=182
57.0338	5191.1
58.0651	43823.7
101.0598	4181.6
114.0914	1208961.1
163.111	6422.1
180.1383	54671.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578629
PEPMASS=236.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090202 MEX_236.1645_17.7|N-propionylmexiletine|Mexiletine propionate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC(=O)NC(C)COc1c(C)cccc1C
INCHI=InChI=1S/C14H21NO2/c1-5-13(16)15-12(4)9-17-14-10(2)7-6-8-11(14)3/h6-8,12H,5,9H2,1-4H3,(H,15,16)
INCHIAUX=KQTNKAWCVIBWHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578629
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578629
SCANS=183
57.0335	13623.0
58.0652	148322.7
101.0599	1196.3
114.0914	1152050.0
163.1121	8276.4
180.1384	47521.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578630
PEPMASS=236.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090203 MEX_236.1645_17.7|N-propionylmexiletine|Mexiletine propionate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC(=O)NC(C)COc1c(C)cccc1C
INCHI=InChI=1S/C14H21NO2/c1-5-13(16)15-12(4)9-17-14-10(2)7-6-8-11(14)3/h6-8,12H,5,9H2,1-4H3,(H,15,16)
INCHIAUX=KQTNKAWCVIBWHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578630
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578630
SCANS=184
57.0335	45615.7
57.0699	7127.7
58.0652	384064.2
59.0491	1895.0
101.0596	1080.5
105.0698	1889.0
114.0914	734888.9
121.0647	5294.3
135.0806	1125.4
180.138	9131.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578631
PEPMASS=236.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090204 MEX_236.1645_17.7|N-propionylmexiletine|Mexiletine propionate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC(=O)NC(C)COc1c(C)cccc1C
INCHI=InChI=1S/C14H21NO2/c1-5-13(16)15-12(4)9-17-14-10(2)7-6-8-11(14)3/h6-8,12H,5,9H2,1-4H3,(H,15,16)
INCHIAUX=KQTNKAWCVIBWHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578631
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578631
SCANS=185
53.0023	1235.3
56.0495	1993.8
57.0335	65772.9
57.07	7689.3
58.0652	435349.3
59.0491	1620.1
67.0541	784.8
79.0542	911.0
93.0697	883.9
105.0698	10255.7
114.0914	305039.0
121.0648	6146.6
135.0806	1207.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578632
PEPMASS=236.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090205 MEX_236.1645_17.7|N-propionylmexiletine|Mexiletine propionate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC(=O)NC(C)COc1c(C)cccc1C
INCHI=InChI=1S/C14H21NO2/c1-5-13(16)15-12(4)9-17-14-10(2)7-6-8-11(14)3/h6-8,12H,5,9H2,1-4H3,(H,15,16)
INCHIAUX=KQTNKAWCVIBWHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578632
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578632
SCANS=186
55.0543	885.6
56.0495	3913.8
57.0335	79733.9
57.0699	4697.8
58.0652	415404.8
59.0491	1215.2
67.0544	930.7
74.0597	2795.2
79.0544	4650.5
91.0544	1698.9
93.07	1387.7
95.0491	1614.5
103.054	1484.9
105.0699	18182.8
114.0914	108768.3
121.0648	9444.1
135.0808	1958.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578633
PEPMASS=236.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090206 MEX_236.1645_17.7|N-propionylmexiletine|Mexiletine propionate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC(=O)NC(C)COc1c(C)cccc1C
INCHI=InChI=1S/C14H21NO2/c1-5-13(16)15-12(4)9-17-14-10(2)7-6-8-11(14)3/h6-8,12H,5,9H2,1-4H3,(H,15,16)
INCHIAUX=KQTNKAWCVIBWHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578633
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578633
SCANS=187
53.0022	2063.1
55.0543	955.1
56.0495	3397.8
57.0335	52479.8
57.07	3048.9
58.0652	278282.9
59.0494	1173.2
74.0603	891.8
79.0543	7975.1
91.0543	6441.6
93.0701	2054.5
95.0495	4021.8
103.0545	5237.8
105.0699	14822.4
114.0915	27610.4
121.0652	5039.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578634
PEPMASS=178.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090601 MEX_178.1226_10.2 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578634
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578634
SCANS=188
56.0495	8118.0
57.0573	29298.3
58.0651	221004.0
59.0492	3476.9
100.0755	5229.9
101.0597	1957.9
102.0552	1207.0
119.0854	1089.5
121.0647	10840.3
133.1009	2136.4
151.0178	1747.3
160.1115	1739.1
161.0959	38534.8
178.1225	950955.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578635
PEPMASS=178.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090602 MEX_178.1226_10.2 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578635
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578635
SCANS=189
56.0495	9592.3
57.0573	33925.7
58.0651	263671.3
59.0491	4361.1
91.0542	1419.2
100.0755	6320.0
101.0596	1014.6
102.055	1461.5
121.0647	12800.0
133.065	1017.0
133.101	2197.1
160.1118	2179.6
161.0959	42159.4
178.1225	877642.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578636
PEPMASS=178.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090603 MEX_178.1226_10.2 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578636
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578636
SCANS=190
53.0024	1060.9
56.0495	12806.8
57.0573	59813.4
58.0651	451980.5
59.0491	4135.9
91.054	1761.3
96.0443	987.2
100.0755	4388.9
105.0698	4436.4
107.0491	876.4
119.086	832.2
121.0647	32006.7
123.0804	1319.0
132.0808	1318.2
133.0648	999.3
133.1011	16211.1
143.0859	1697.0
146.0723	5577.9
160.1121	3237.2
161.096	47279.1
163.099	3296.6
178.1225	214155.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578637
PEPMASS=178.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090604 MEX_178.1226_10.2 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578637
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578637
SCANS=191
53.0022	3353.4
53.0385	813.4
53.9975	1393.3
56.0495	9739.1
57.0573	58360.0
58.0651	416070.6
59.0492	1690.2
91.0544	6412.3
93.0702	1408.2
94.065	881.7
96.044	866.2
97.0074	1106.2
100.0756	5833.0
105.0697	8348.3
107.0496	903.2
121.0647	27884.2
123.0807	1037.2
128.0625	1242.3
132.0804	1110.0
133.0654	977.8
133.1012	12517.7
143.0857	3229.1
146.0728	9664.0
160.1123	1193.6
161.0959	15989.5
178.1222	25856.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578638
PEPMASS=178.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090605 MEX_178.1226_10.2 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578638
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578638
SCANS=192
53.0021	3231.9
53.0386	1321.4
56.0495	8554.4
57.0573	47228.1
58.0651	319878.9
59.0493	1230.6
65.0384	932.8
72.0441	1004.1
79.0543	1144.1
91.0542	13321.9
93.0699	6237.6
94.0654	1056.9
95.0491	1748.0
100.0758	3942.2
105.0698	9236.3
121.0647	19544.6
128.0622	1385.8
133.1013	5750.2
143.086	1051.6
146.0725	9650.8
161.0966	3677.8
163.0999	3700.6
178.1224	1487.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578639
PEPMASS=178.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090606 MEX_178.1226_10.2 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578639
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578639
SCANS=193
53.0022	4604.5
53.0386	4656.6
53.9974	834.3
56.0493	5632.3
57.0573	28871.6
58.0652	222558.4
59.049	688.9
65.0386	3240.6
72.0441	825.5
79.0543	3455.1
91.0542	15761.3
93.0701	3590.0
95.0491	6345.1
97.0075	1535.9
100.0758	3319.6
105.0699	6574.9
121.0647	8201.4
128.0623	1573.6
146.0731	3406.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578640
PEPMASS=208.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090701 MEX_208.1332_16.9|N-formylmexiletine|N-[1-(2,6-dimethylphenoxy)propan-2-yl]formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC=O
INCHI=InChI=1S/C12H17NO2/c1-9-5-4-6-10(2)12(9)15-7-11(3)13-8-14/h4-6,8,11H,7H2,1-3H3,(H,13,14)
INCHIAUX=XBXKOKJLEVOCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578640
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578640
SCANS=194
58.0651	47966.4
59.0491	8387.5
73.0648	7076.4
86.06	389426.7
87.0439	969.0
101.0597	1665.8
163.1121	3668.1
180.1384	13407.4
208.1341	15798.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578641
PEPMASS=208.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090702 MEX_208.1332_16.9|N-formylmexiletine|N-[1-(2,6-dimethylphenoxy)propan-2-yl]formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC=O
INCHI=InChI=1S/C12H17NO2/c1-9-5-4-6-10(2)12(9)15-7-11(3)13-8-14/h4-6,8,11H,7H2,1-3H3,(H,13,14)
INCHIAUX=XBXKOKJLEVOCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578641
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578641
SCANS=195
58.0651	74876.6
59.0491	10130.5
73.0648	8478.0
86.06	383822.3
87.0437	1407.0
101.0599	1845.8
121.0646	913.6
123.0807	1296.6
149.0596	1088.6
163.1118	4964.4
180.1379	6892.9
208.1339	7291.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578642
PEPMASS=208.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090703 MEX_208.1332_16.9|N-formylmexiletine|N-[1-(2,6-dimethylphenoxy)propan-2-yl]formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC=O
INCHI=InChI=1S/C12H17NO2/c1-9-5-4-6-10(2)12(9)15-7-11(3)13-8-14/h4-6,8,11H,7H2,1-3H3,(H,13,14)
INCHIAUX=XBXKOKJLEVOCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578642
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578642
SCANS=196
58.0651	114627.3
59.0491	7353.2
73.0647	6202.4
86.06	260368.8
91.0539	855.9
101.0597	1191.9
105.0699	5256.9
121.0648	4195.6
123.0806	1015.6
149.0599	4135.1
163.1115	4341.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578643
PEPMASS=208.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090704 MEX_208.1332_16.9|N-formylmexiletine|N-[1-(2,6-dimethylphenoxy)propan-2-yl]formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC=O
INCHI=InChI=1S/C12H17NO2/c1-9-5-4-6-10(2)12(9)15-7-11(3)13-8-14/h4-6,8,11H,7H2,1-3H3,(H,13,14)
INCHIAUX=XBXKOKJLEVOCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578643
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578643
SCANS=197
53.0021	1212.9
58.0651	142874.1
59.0491	6368.7
73.0647	4574.7
79.0544	1019.0
86.06	150078.5
91.0543	927.1
105.0698	11835.1
107.0493	1948.8
121.0647	6151.0
123.0803	1263.1
149.0592	1931.9
163.1117	940.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578644
PEPMASS=208.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090705 MEX_208.1332_16.9|N-formylmexiletine|N-[1-(2,6-dimethylphenoxy)propan-2-yl]formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC=O
INCHI=InChI=1S/C12H17NO2/c1-9-5-4-6-10(2)12(9)15-7-11(3)13-8-14/h4-6,8,11H,7H2,1-3H3,(H,13,14)
INCHIAUX=XBXKOKJLEVOCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578644
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578644
SCANS=198
53.0022	1677.9
58.0651	118105.5
59.0491	3668.1
71.0603	1742.7
73.0645	972.6
79.0542	5174.0
86.06	66433.5
91.0541	1149.2
95.0493	1015.1
103.0543	1836.1
105.0697	11845.5
107.049	1450.0
121.0649	3398.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578645
PEPMASS=208.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090706 MEX_208.1332_16.9|N-formylmexiletine|N-[1-(2,6-dimethylphenoxy)propan-2-yl]formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC=O
INCHI=InChI=1S/C12H17NO2/c1-9-5-4-6-10(2)12(9)15-7-11(3)13-8-14/h4-6,8,11H,7H2,1-3H3,(H,13,14)
INCHIAUX=XBXKOKJLEVOCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578645
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578645
SCANS=199
53.0022	3748.5
58.0651	92413.9
59.0491	5084.6
71.0603	4242.6
73.0648	981.6
79.0542	7414.0
86.06	28517.1
91.0542	3677.1
95.049	4515.9
103.0543	3932.5
105.0699	7900.8
107.0491	1816.6
121.0647	1335.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578646
PEPMASS=278.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090801 MEX_278.1387_17.3|N-fumarylmexiletine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(=O)\C=C\C(O)=O
INCHI=InChI=1S/C15H19NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-8,12H,9H2,1-3H3,(H,16,17)(H,18,19)/b8-7+
INCHIAUX=IHYIZOZHEMEBGX-BQYQJAHWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578646
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578646
SCANS=200
58.0651	5248.3
60.0808	1840.4
99.0082	1226.3
149.0233	3456.5
156.0655	451088.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578647
PEPMASS=278.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090802 MEX_278.1387_17.3|N-fumarylmexiletine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(=O)\C=C\C(O)=O
INCHI=InChI=1S/C15H19NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-8,12H,9H2,1-3H3,(H,16,17)(H,18,19)/b8-7+
INCHIAUX=IHYIZOZHEMEBGX-BQYQJAHWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578647
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578647
SCANS=201
58.0652	50782.9
59.049	1489.2
60.0807	3531.9
99.0076	15278.8
149.023	3724.7
156.0656	452402.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578648
PEPMASS=278.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090803 MEX_278.1387_17.3|N-fumarylmexiletine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(=O)\C=C\C(O)=O
INCHI=InChI=1S/C15H19NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-8,12H,9H2,1-3H3,(H,16,17)(H,18,19)/b8-7+
INCHIAUX=IHYIZOZHEMEBGX-BQYQJAHWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578648
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578648
SCANS=202
53.0022	6023.3
57.0699	2020.0
58.0652	123379.2
59.0492	1122.5
60.0807	3931.3
71.0127	1756.9
99.0077	81237.1
110.0599	897.1
121.0646	841.7
149.0238	3911.4
156.0655	209895.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578649
PEPMASS=278.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090804 MEX_278.1387_17.3|N-fumarylmexiletine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(=O)\C=C\C(O)=O
INCHI=InChI=1S/C15H19NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-8,12H,9H2,1-3H3,(H,16,17)(H,18,19)/b8-7+
INCHIAUX=IHYIZOZHEMEBGX-BQYQJAHWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578649
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578649
SCANS=203
53.0022	33816.9
57.0698	2072.0
58.0652	143187.2
59.0491	1430.4
60.0807	1609.5
71.0128	12492.8
98.0236	4136.9
99.0077	129960.4
105.0699	1858.4
110.0603	1942.7
121.065	872.1
149.0235	2009.3
156.0655	57011.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578650
PEPMASS=278.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090805 MEX_278.1387_17.3|N-fumarylmexiletine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(=O)\C=C\C(O)=O
INCHI=InChI=1S/C15H19NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-8,12H,9H2,1-3H3,(H,16,17)(H,18,19)/b8-7+
INCHIAUX=IHYIZOZHEMEBGX-BQYQJAHWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578650
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578650
SCANS=204
52.0181	1039.6
53.0022	62088.2
55.0543	1027.9
57.07	958.3
58.0652	97299.7
60.0807	1780.4
71.0128	17810.2
91.0543	1044.8
98.0236	1360.3
99.0077	96878.0
105.0698	960.6
110.0601	790.4
149.0233	1622.6
156.0653	9178.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578651
PEPMASS=278.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090806 MEX_278.1387_17.3|N-fumarylmexiletine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(=O)\C=C\C(O)=O
INCHI=InChI=1S/C15H19NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-8,12H,9H2,1-3H3,(H,16,17)(H,18,19)/b8-7+
INCHIAUX=IHYIZOZHEMEBGX-BQYQJAHWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578651
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578651
SCANS=205
52.0181	1679.3
53.0022	83476.8
55.0541	1096.8
57.0698	930.3
58.0652	68314.7
60.0806	908.3
71.0127	20514.5
91.0542	3402.7
98.024	1067.2
99.0077	47754.2
105.07	1176.5
156.0658	1044.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578652
PEPMASS=280.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090901 MEX_280.1544_16.8|N-succinylmexiletine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(=O)CCC(O)=O
INCHI=InChI=1S/C15H21NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-6,12H,7-9H2,1-3H3,(H,16,17)(H,18,19)
INCHIAUX=VLGUKBMOYDQZNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578652
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578652
SCANS=206
57.0699	8901.8
58.0651	4798.2
59.0491	1638.1
60.0808	1335.5
87.0438	1521.4
100.0393	1585.7
101.0596	7806.1
140.0706	22315.3
149.0234	79252.1
150.0268	76737.7
158.0813	261938.0
163.1118	16265.0
180.1383	10080.6
181.0496	1654.8
262.144	58576.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578653
PEPMASS=280.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090902 MEX_280.1544_16.8|N-succinylmexiletine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(=O)CCC(O)=O
INCHI=InChI=1S/C15H21NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-6,12H,7-9H2,1-3H3,(H,16,17)(H,18,19)
INCHIAUX=VLGUKBMOYDQZNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578653
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578653
SCANS=207
57.07	11173.7
58.0652	20301.1
59.0492	7607.6
60.0806	1473.7
69.0697	1206.2
72.0443	1369.4
87.044	1234.9
100.0393	21021.4
101.0233	5544.8
101.0597	7864.0
112.0757	11252.5
115.0392	828.7
121.0646	5745.4
135.0808	1046.1
140.0706	108883.5
149.0234	80731.5
150.0268	80572.8
158.0813	188000.4
163.1118	42527.2
180.1384	8963.5
262.1438	14434.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578654
PEPMASS=280.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090903 MEX_280.1544_16.8|N-succinylmexiletine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(=O)CCC(O)=O
INCHI=InChI=1S/C15H21NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-6,12H,7-9H2,1-3H3,(H,16,17)(H,18,19)
INCHIAUX=VLGUKBMOYDQZNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578654
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578654
SCANS=208
55.0178	2056.7
57.0699	10303.1
58.0652	54243.2
59.0492	15233.6
60.0809	1350.5
69.07	6245.5
72.0444	11329.4
73.0283	4109.3
82.0288	2100.0
84.0445	2179.5
87.0443	933.0
100.0394	33865.9
101.0236	9933.7
101.0597	4622.6
105.07	5458.5
107.0858	1303.0
112.0394	7967.7
112.0757	34738.8
115.0393	973.4
121.0649	17553.1
123.0806	3375.0
135.0801	6913.8
140.0706	99202.1
149.0234	82254.2
150.0268	79521.2
158.0813	53501.8
163.1117	12579.3
181.0503	1143.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578655
PEPMASS=280.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090904 MEX_280.1544_16.8|N-succinylmexiletine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(=O)CCC(O)=O
INCHI=InChI=1S/C15H21NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-6,12H,7-9H2,1-3H3,(H,16,17)(H,18,19)
INCHIAUX=VLGUKBMOYDQZNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578655
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578655
SCANS=209
55.0179	13622.9
55.0541	1400.3
56.0494	844.0
57.0699	7372.1
58.0652	79569.5
59.0492	12809.6
60.0808	974.5
65.0384	913.8
67.0543	1052.7
69.0699	8109.5
72.0444	15182.3
73.0285	7173.5
79.054	3298.9
82.0287	4276.5
84.0443	5344.7
84.081	1994.2
87.0442	811.0
91.0543	1623.4
93.0698	1647.6
95.049	1385.6
100.0393	20319.6
101.0233	8391.8
101.0601	1072.2
105.0699	19820.8
107.0855	3896.3
112.0392	3517.7
112.0758	26033.6
121.0286	6376.6
121.0395	1398.5
121.0648	16325.0
122.0321	6000.5
123.0805	1149.5
135.0806	3780.5
140.0705	28199.8
149.0234	65901.6
150.0268	65284.5
158.0815	7699.0
181.0498	1707.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578656
PEPMASS=280.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090905 MEX_280.1544_16.8|N-succinylmexiletine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(COc1c(C)cccc1C)NC(=O)CCC(O)=O
INCHI=InChI=1S/C15H21NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-6,12H,7-9H2,1-3H3,(H,16,17)(H,18,19)
INCHIAUX=VLGUKBMOYDQZNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578656
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578656
SCANS=210
55.0179	21132.8
56.0495	858.1
57.0699	5611.5
58.0652	75832.1
59.0491	8944.2
65.0386	11137.8
67.0543	903.7
69.0699	7443.8
70.0652	959.3
72.0444	14934.9
73.0285	11205.1
79.0542	6595.8
82.0288	3748.8
84.0444	1710.1
84.0806	1143.3
91.0543	5238.6
93.0335	1590.4
93.0702	919.9
94.0369	1244.7
95.0493	1040.2
100.0394	6850.6
101.0236	4371.0
103.0543	1932.9
105.0444	980.7
105.07	17813.9
107.0854	1081.9
111.0446	1496.9
112.0397	1439.0
112.0476	1573.6
112.0757	10016.2
121.0286	19621.3
121.0398	6459.0
121.0647	11671.3
122.032	11522.2
123.0804	963.2
140.0704	6262.9
149.0234	40487.5
150.0267	36082.8
181.0496	1050.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578657
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CHARGE=1
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET090906 MEX_280.1544_16.8|N-succinylmexiletine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
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SPECTRUMID=CCMSLIB00000578657
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578657
SCANS=211
55.0179	22952.9
55.0543	1312.3
56.0495	1599.8
57.0699	3794.0
58.0652	71972.2
59.0491	5523.1
60.0807	1727.2
65.0386	28019.4
67.0541	819.0
69.0699	1407.3
70.0652	1011.0
72.0443	9526.5
73.0284	10591.7
79.0541	8638.7
82.0286	2855.5
84.0444	2021.0
84.0811	945.4
91.0543	7624.4
93.0335	4243.8
94.0369	1642.4
95.0494	6640.4
100.0394	3332.5
103.0542	5296.4
105.0447	3082.8
105.0699	13510.4
111.0441	4818.1
112.0475	1770.8
112.0761	3103.0
121.0285	18406.7
121.0397	10764.3
121.0649	4108.5
122.0319	15247.5
149.0234	13467.1
150.0268	18169.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578658
PEPMASS=296.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET100001 NFL_296.1257_14.5|N-demethylfluoxetine (Norfluoxetine)|(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
INCHI=InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1
INCHIAUX=WIQRCHMSJFFONW-HNNXBMFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578658
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578658
SCANS=212
59.0494	8514.9
87.044	31224.6
101.0597	54296.2
105.0697	15071.1
134.0962	13785.5332
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578659
PEPMASS=296.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET100002 NFL_296.1257_14.5|N-demethylfluoxetine (Norfluoxetine)|(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
INCHI=InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1
INCHIAUX=WIQRCHMSJFFONW-HNNXBMFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578659
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578659
SCANS=213
87.044	28463.4
101.0596	29319.4
105.0698	16482.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578660
PEPMASS=296.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET100003 NFL_296.1257_14.5|N-demethylfluoxetine (Norfluoxetine)|(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
INCHI=InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1
INCHIAUX=WIQRCHMSJFFONW-HNNXBMFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578660
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578660
SCANS=214
87.0441	23317.7
101.0596	13024.5
105.0698	13117.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578661
PEPMASS=296.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET100004 NFL_296.1257_14.5|N-demethylfluoxetine (Norfluoxetine)|(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
INCHI=InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1
INCHIAUX=WIQRCHMSJFFONW-HNNXBMFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578661
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578661
SCANS=215
59.0493	3206.8
79.0542	1858.5
87.044	14709.7
91.054	2652.2
101.0595	3230.3
105.0697	13633.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578662
PEPMASS=296.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET100005 NFL_296.1257_14.5|N-demethylfluoxetine (Norfluoxetine)|(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
INCHI=InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1
INCHIAUX=WIQRCHMSJFFONW-HNNXBMFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578662
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578662
SCANS=216
79.0542	2320.8
87.0441	7762.1
91.0541	2587.7
105.0697	8553.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578663
PEPMASS=227.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110001 NPE_227.1543_9.6|N-desmethylpheniramine|N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3
INCHIAUX=GDCVFNAQLOMGMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578663
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578663
SCANS=217
91.0542	86564.9
167.0724	382480.3
168.0808	392284.4
196.1119	73789232.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578664
PEPMASS=227.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110002 NPE_227.1543_9.6|N-desmethylpheniramine|N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3
INCHIAUX=GDCVFNAQLOMGMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578664
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578664
SCANS=218
91.0541	373387.2
119.0731	81547.6
167.0728	1754686.5
168.0807	3636279.8
194.0972	105521.6
195.1047	146563.8
196.112	69964280.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578665
PEPMASS=227.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110003 NPE_227.1543_9.6|N-desmethylpheniramine|N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3
INCHIAUX=GDCVFNAQLOMGMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578665
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578665
SCANS=219
91.0542	1905927.8
110.0597	145332.7
117.0572	331646.7
118.0649	1640821.4
119.073	328691.9
129.0697	66799.3
166.0648	63557.3
167.0729	8522238.0
168.0806	16841810.0
180.0808	195636.9
181.0882	206370.2
194.0964	564685.4
195.1047	360915.6
196.112	47163724.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578666
PEPMASS=227.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110004 NPE_227.1543_9.6|N-desmethylpheniramine|N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3
INCHIAUX=GDCVFNAQLOMGMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578666
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578666
SCANS=220
65.0388	130135.7
79.0541	36488.2
80.0496	65700.3
91.0542	4646341.0
92.0492	115266.8
93.0572	93645.1
94.0651	38282.4
103.0541	82822.3
110.0599	431603.0
115.054	126539.2
117.0572	1153235.5
118.065	3508840.5
119.0729	810085.6
128.0617	32570.7
129.0699	81593.9
141.0698	80737.7
167.073	19713372.0
168.0807	26276868.0
180.0807	538021.2
181.0883	374166.7
193.0882	81965.4
194.0964	1158150.9
195.1041	432402.3
196.112	18421230.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578667
PEPMASS=227.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110005 NPE_227.1543_9.6|N-desmethylpheniramine|N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3
INCHIAUX=GDCVFNAQLOMGMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578667
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578667
SCANS=221
65.0388	502907.6
78.0341	67189.5
80.0496	71773.2
91.0542	5678774.5
92.0493	226634.6
93.0573	191392.6
94.0651	89133.9
96.0444	117147.9
103.0542	173805.2
110.06	499985.2
115.0539	250726.0
117.0572	2013397.1
118.065	4844486.5
119.0729	856854.0
128.0619	38074.6
129.0699	62942.4
141.0701	169149.7
166.065	346235.8
167.073	27687644.0
168.0806	17426546.0
180.0806	690234.1
181.0884	238798.4
193.0887	167601.3
194.0964	1467864.9
195.1037	191211.4
196.1121	3846017.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578669
PEPMASS=325.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110102 NPE_325.1547_12.8|N-furmarylnorpheniramine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(=O)\C=C\C(O)=O
INCHI=InChI=1S/C19H20N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-11,13,16H,12,14H2,1H3,(H,23,24)/b11-10+
INCHIAUX=NQGDWANJMZMGLN-ZHACJKMWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578669
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578669
SCANS=223
86.0964	8556.0
195.1038	2184.4
196.1119	1962551.9
233.1644	3914.9
325.1544	594298.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578670
PEPMASS=325.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110103 NPE_325.1547_12.8|N-furmarylnorpheniramine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(=O)\C=C\C(O)=O
INCHI=InChI=1S/C19H20N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-11,13,16H,12,14H2,1H3,(H,23,24)/b11-10+
INCHIAUX=NQGDWANJMZMGLN-ZHACJKMWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578670
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578670
SCANS=224
86.0962	7306.2
91.0541	15233.6
118.0646	10439.9
167.0728	46964.6
168.0807	102317.4
194.0963	4575.8
196.1119	2463665.2
325.1536	7361.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578671
PEPMASS=325.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110104 NPE_325.1547_12.8|N-furmarylnorpheniramine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(=O)\C=C\C(O)=O
INCHI=InChI=1S/C19H20N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-11,13,16H,12,14H2,1H3,(H,23,24)/b11-10+
INCHIAUX=NQGDWANJMZMGLN-ZHACJKMWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578671
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578671
SCANS=225
84.0808	1667.8
86.0963	6009.2
91.0542	74959.2
110.0597	5580.6
117.0573	9065.2
118.065	51166.4
119.0727	7843.0
167.0729	282787.1
168.0807	566846.6
180.0808	7112.7
181.0892	8436.1
194.0963	22617.7
195.1046	10102.8
196.112	1465857.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578672
PEPMASS=325.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110105 NPE_325.1547_12.8|N-furmarylnorpheniramine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(=O)\C=C\C(O)=O
INCHI=InChI=1S/C19H20N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-11,13,16H,12,14H2,1H3,(H,23,24)/b11-10+
INCHIAUX=NQGDWANJMZMGLN-ZHACJKMWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578672
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578672
SCANS=226
53.0022	1232.0
58.0651	1237.8
65.0384	6979.6
84.0807	1468.5
86.0962	5500.4
91.0542	167529.8
92.0494	4250.4
94.0651	1971.8
103.054	2006.3
110.06	12424.0
115.0541	1590.6
117.0572	40202.6
117.0696	2266.7
118.065	100666.0
119.0728	24059.2
129.0693	2055.7
141.0696	3981.5
167.0729	654387.2
168.0807	853650.9
169.0881	1177.7
180.0806	14841.9
181.0886	13807.6
193.0882	1729.3
194.0963	40476.0
195.1043	12595.7
196.1119	529979.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578673
PEPMASS=325.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110106 NPE_325.1547_12.8|N-furmarylnorpheniramine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(=O)\C=C\C(O)=O
INCHI=InChI=1S/C19H20N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-11,13,16H,12,14H2,1H3,(H,23,24)/b11-10+
INCHIAUX=NQGDWANJMZMGLN-ZHACJKMWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578673
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578673
SCANS=227
53.0022	1790.8
58.0654	1130.6
65.0386	19219.7
86.0962	2102.9
91.0542	227009.0
92.0494	8022.6
94.065	1788.2
103.0542	7836.0
110.06	16125.4
115.0542	9815.5
117.0572	74580.4
117.0702	4044.7
118.065	135153.2
119.0731	20689.8
129.0697	2034.9
141.0694	9011.6
167.0729	1005610.4
168.0807	594752.1
180.0805	27810.1
181.0882	9422.2
193.0886	7719.2
194.0963	47635.1
195.1039	6066.2
196.1119	105974.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578674
PEPMASS=327.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110201 NPE_327.1704_12.2|N-succinylnorpheniramine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(=O)CCC(O)=O
INCHI=InChI=1S/C19H22N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-9,13,16H,10-12,14H2,1H3,(H,23,24)
INCHIAUX=WVBWTLRAHFVIAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578674
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578674
SCANS=228
196.1118	222233.6
227.1541	151080.2
251.0	358422.8
309.1593	10387.9
327.1701	3249024.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578675
PEPMASS=327.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110202 NPE_327.1704_12.2|N-succinylnorpheniramine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(=O)CCC(O)=O
INCHI=InChI=1S/C19H22N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-9,13,16H,10-12,14H2,1H3,(H,23,24)
INCHIAUX=WVBWTLRAHFVIAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578675
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578675
SCANS=229
167.0732	7555.2
196.112	3028215.2
227.154	156178.5
251.0005	4785.3
309.1588	5875.9
327.1701	584200.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578676
PEPMASS=327.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110203 NPE_327.1704_12.2|N-succinylnorpheniramine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(=O)CCC(O)=O
INCHI=InChI=1S/C19H22N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-9,13,16H,10-12,14H2,1H3,(H,23,24)
INCHIAUX=WVBWTLRAHFVIAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578676
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578676
SCANS=230
91.0544	5868.4
101.0235	6765.2
167.0727	43318.7
168.0806	85733.4
196.1119	3743940.0
327.1697	7267.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578677
PEPMASS=327.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110204 NPE_327.1704_12.2|N-succinylnorpheniramine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(=O)CCC(O)=O
INCHI=InChI=1S/C19H22N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-9,13,16H,10-12,14H2,1H3,(H,23,24)
INCHIAUX=WVBWTLRAHFVIAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578677
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578677
SCANS=231
55.0178	7231.0
73.0283	8753.4
91.0542	67920.4
101.0232	10809.9
110.0598	5513.0
117.0573	8525.8
118.065	52847.5
119.073	8741.3
167.0728	306045.6
168.0807	618229.6
180.0806	7442.2
181.0884	10524.6
194.0966	18092.1
195.1041	11606.7
196.112	2478542.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578678
PEPMASS=327.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110205 NPE_327.1704_12.2|N-succinylnorpheniramine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(=O)CCC(O)=O
INCHI=InChI=1S/C19H22N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-9,13,16H,10-12,14H2,1H3,(H,23,24)
INCHIAUX=WVBWTLRAHFVIAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578678
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578678
SCANS=232
55.0178	12259.5
65.0385	6534.2
73.0284	19212.6
79.0542	2057.7
80.0496	1369.2
91.0542	215596.7
92.0493	5771.0
93.0572	2197.6
94.0651	1409.4
101.0234	6192.8
103.0539	4629.2
105.0448	1357.7
110.0599	17672.9
115.0541	4545.1
117.0572	50406.3
118.065	142040.2
119.0729	25456.0
129.0699	2691.1
152.062	2040.8
166.0645	2010.3
167.0729	850296.8
168.0807	1207448.4
180.0805	21186.6
181.0884	18081.2
194.0963	51441.9
195.1041	17057.8
196.1119	1036062.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578679
PEPMASS=327.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110206 NPE_327.1704_12.2|N-succinylnorpheniramine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(=O)CCC(O)=O
INCHI=InChI=1S/C19H22N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-9,13,16H,10-12,14H2,1H3,(H,23,24)
INCHIAUX=WVBWTLRAHFVIAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578679
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578679
SCANS=233
55.0179	16924.8
65.0386	21853.0
73.0283	17844.6
79.054	1517.2
80.0494	4887.9
91.0542	299428.5
92.0493	9943.6
93.0572	7385.1
94.0652	2514.2
101.0234	2396.5
103.0544	6318.0
105.0449	2265.4
110.06	25043.3
115.0542	9389.7
117.0572	99349.9
118.065	188636.9
119.0729	36506.9
129.0701	2540.7
152.0622	6297.1
166.0651	12342.5
167.0729	1376426.2
168.0807	983243.2
180.0807	36083.8
181.0883	15009.4
194.0962	68374.6
195.1046	13481.5
196.1119	248476.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578680
PEPMASS=269.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110501 NPE_269.1647_12.5|Norpheniramine acetate|N-methyl-N-(3-phenyl-3-pyridin-2-ylpropyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(C)=O
INCHI=InChI=1S/C17H20N2O/c1-14(20)19(2)13-11-16(15-8-4-3-5-9-15)17-10-6-7-12-18-17/h3-10,12,16H,11,13H2,1-2H3
INCHIAUX=VLRZUFDFIGKGCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578680
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578680
SCANS=234
57.0697	876.6
196.1122	35644.9
269.1647	295427.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578681
PEPMASS=269.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110502 NPE_269.1647_12.5|Norpheniramine acetate|N-methyl-N-(3-phenyl-3-pyridin-2-ylpropyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(C)=O
INCHI=InChI=1S/C17H20N2O/c1-14(20)19(2)13-11-16(15-8-4-3-5-9-15)17-10-6-7-12-18-17/h3-10,12,16H,11,13H2,1-2H3
INCHIAUX=VLRZUFDFIGKGCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578681
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578681
SCANS=235
69.0697	1339.2
71.0855	1439.8
81.0697	1742.8
93.0701	1208.4
95.0855	2049.8
109.1008	908.7
125.0601	939.4
196.1121	236434.5
269.1647	108579.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578682
PEPMASS=269.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110503 NPE_269.1647_12.5|Norpheniramine acetate|N-methyl-N-(3-phenyl-3-pyridin-2-ylpropyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(C)=O
INCHI=InChI=1S/C17H20N2O/c1-14(20)19(2)13-11-16(15-8-4-3-5-9-15)17-10-6-7-12-18-17/h3-10,12,16H,11,13H2,1-2H3
INCHIAUX=VLRZUFDFIGKGCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578682
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578682
SCANS=236
55.0541	1593.6
57.0697	4623.1
69.0697	4158.1
71.0853	984.2
81.0698	4215.2
93.07	1323.0
95.0854	4107.8
107.0853	1329.8
109.1009	1055.8
125.0599	991.9
135.0801	865.4
167.0725	4032.0
168.0811	7077.2
196.112	337277.3
269.1644	1608.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578683
PEPMASS=269.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110504 NPE_269.1647_12.5|Norpheniramine acetate|N-methyl-N-(3-phenyl-3-pyridin-2-ylpropyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(C)=O
INCHI=InChI=1S/C17H20N2O/c1-14(20)19(2)13-11-16(15-8-4-3-5-9-15)17-10-6-7-12-18-17/h3-10,12,16H,11,13H2,1-2H3
INCHIAUX=VLRZUFDFIGKGCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578683
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578683
SCANS=237
55.0541	3646.7
67.0542	1490.8
69.0697	4002.4
81.0697	3678.1
91.0538	7076.3
93.0697	1159.7
95.0852	3770.4
105.0698	815.6
109.1012	876.3
118.065	5092.1
135.0802	908.3
167.0728	27962.5
168.0807	53636.4
194.0963	1235.8
196.112	242032.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578684
PEPMASS=269.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110505 NPE_269.1647_12.5|Norpheniramine acetate|N-methyl-N-(3-phenyl-3-pyridin-2-ylpropyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(C)=O
INCHI=InChI=1S/C17H20N2O/c1-14(20)19(2)13-11-16(15-8-4-3-5-9-15)17-10-6-7-12-18-17/h3-10,12,16H,11,13H2,1-2H3
INCHIAUX=VLRZUFDFIGKGCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578684
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578684
SCANS=238
55.0543	1315.0
57.0697	1582.6
67.0541	1645.8
69.0699	2021.8
79.0542	1676.4
81.0698	2069.5
91.0543	20443.8
93.0701	1292.9
95.0853	765.4
105.07	1182.8
107.0854	1450.0
110.06	1525.5
117.0571	3327.9
118.0651	12364.0
119.0728	1145.0
167.0729	77594.1
168.0808	114625.1
194.0969	4289.1
196.112	97156.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578685
PEPMASS=269.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110506 NPE_269.1647_12.5|Norpheniramine acetate|N-methyl-N-(3-phenyl-3-pyridin-2-ylpropyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(C)=O
INCHI=InChI=1S/C17H20N2O/c1-14(20)19(2)13-11-16(15-8-4-3-5-9-15)17-10-6-7-12-18-17/h3-10,12,16H,11,13H2,1-2H3
INCHIAUX=VLRZUFDFIGKGCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578685
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578685
SCANS=239
55.0542	3331.6
67.0543	1629.4
79.054	1800.8
81.0698	936.4
91.0542	34236.2
105.0696	1130.3
110.0602	1726.4
117.0572	9095.7
118.0651	18843.3
119.0728	3882.9
167.0729	123257.9
168.0807	87260.3
194.0971	6501.0
196.112	25485.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578686
PEPMASS=255.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110601 NPE_255.1491_11.6|Pheniramine formamide|PHE_255.1497_11.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C=O
INCHI=InChI=1S/C16H18N2O/c1-18(13-19)12-10-15(14-7-3-2-4-8-14)16-9-5-6-11-17-16/h2-9,11,13,15H,10,12H2,1H3
INCHIAUX=SXXHPCVDFDABHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578686
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578686
SCANS=240
71.0857	1051.9
83.0855	1300.9
97.1011	1426.5
135.1171	1201.3
196.112	102192.8
227.1544	23815.9
255.1491	387339.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578687
PEPMASS=255.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110602 NPE_255.1491_11.6|Pheniramine formamide|PHE_255.1497_11.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C=O
INCHI=InChI=1S/C16H18N2O/c1-18(13-19)12-10-15(14-7-3-2-4-8-14)16-9-5-6-11-17-16/h2-9,11,13,15H,10,12H2,1H3
INCHIAUX=SXXHPCVDFDABHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578687
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578687
SCANS=241
55.0542	1348.1
57.0698	3326.0
69.0697	3753.9
71.0854	1687.3
83.0853	3370.7
85.1009	914.4
95.0854	1366.7
97.1009	1460.5
121.101	1337.0
135.1169	3051.3
196.112	385221.2
227.1548	17927.0
255.1491	119325.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578688
PEPMASS=255.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110603 NPE_255.1491_11.6|Pheniramine formamide|PHE_255.1497_11.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C=O
INCHI=InChI=1S/C16H18N2O/c1-18(13-19)12-10-15(14-7-3-2-4-8-14)16-9-5-6-11-17-16/h2-9,11,13,15H,10,12H2,1H3
INCHIAUX=SXXHPCVDFDABHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578688
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578688
SCANS=242
55.054	1349.9
57.0698	4915.5
69.0696	4087.7
81.0697	4379.8
83.0854	3892.3
85.1009	903.9
93.0696	1535.4
95.0854	4437.0
121.1014	1849.6
167.0725	3543.3
168.081	7058.9
196.1121	497069.7
255.15	4677.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578689
PEPMASS=255.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110604 NPE_255.1491_11.6|Pheniramine formamide|PHE_255.1497_11.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C=O
INCHI=InChI=1S/C16H18N2O/c1-18(13-19)12-10-15(14-7-3-2-4-8-14)16-9-5-6-11-17-16/h2-9,11,13,15H,10,12H2,1H3
INCHIAUX=SXXHPCVDFDABHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578689
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578689
SCANS=243
55.0541	3676.7
57.0697	3929.7
67.0541	989.6
69.0697	5584.6
79.0542	1203.2
81.0696	4096.4
83.0854	1383.7
91.0542	6583.7
93.0699	4433.0
95.0854	4149.8
107.0855	1516.5
118.0651	7102.3
121.1009	1528.9
167.0729	34181.2
168.0809	74079.9
181.089	1041.4
194.0962	1826.2
195.1045	1014.4
196.1121	356155.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578690
PEPMASS=255.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110605 NPE_255.1491_11.6|Pheniramine formamide|PHE_255.1497_11.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C=O
INCHI=InChI=1S/C16H18N2O/c1-18(13-19)12-10-15(14-7-3-2-4-8-14)16-9-5-6-11-17-16/h2-9,11,13,15H,10,12H2,1H3
INCHIAUX=SXXHPCVDFDABHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578690
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578690
SCANS=244
55.0542	5678.6
57.0697	3556.3
67.0542	1104.4
69.07	2930.4
79.0546	972.2
81.0697	2918.9
91.0541	27731.5
93.07	1811.8
105.0694	1465.0
107.0854	1074.2
110.0602	1021.7
117.0576	4208.5
118.065	16075.5
119.0731	3958.2
167.0729	99071.9
168.0807	158424.9
181.0884	1122.4
194.097	6007.8
196.1121	162072.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578691
PEPMASS=255.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110606 NPE_255.1491_11.6|Pheniramine formamide|PHE_255.1497_11.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C=O
INCHI=InChI=1S/C16H18N2O/c1-18(13-19)12-10-15(14-7-3-2-4-8-14)16-9-5-6-11-17-16/h2-9,11,13,15H,10,12H2,1H3
INCHIAUX=SXXHPCVDFDABHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578691
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578691
SCANS=245
55.0541	5115.8
57.0698	1040.4
67.054	3782.5
69.0698	1868.2
79.054	3514.6
81.0696	1767.3
91.0542	45957.3
95.0853	1715.1
105.0701	1631.8
110.0601	2057.4
117.0572	13643.8
118.065	27842.6
119.0727	6487.2
167.0729	190692.8
168.0807	145723.2
194.0965	6872.9
195.1046	3682.3
196.1121	42410.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578692
PEPMASS=255.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110701 NPE_255.1491_11.0|N-acetyl-N-didemethylpheniramine|N-(3-phenyl-3-pyridin-2-ylpropyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)NCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C16H18N2O/c1-13(19)17-12-10-15(14-7-3-2-4-8-14)16-9-5-6-11-18-16/h2-9,11,15H,10,12H2,1H3,(H,17,19)
INCHIAUX=ZMNXZIWMJCGGHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578692
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578692
SCANS=246
71.0857	1051.9
83.0855	1300.9
97.1011	1426.5
135.1171	1201.3
196.112	102192.8
227.1544	23815.9
255.1491	387339.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578693
PEPMASS=255.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110702 NPE_255.1491_11.0|N-acetyl-N-didemethylpheniramine|N-(3-phenyl-3-pyridin-2-ylpropyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)NCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C16H18N2O/c1-13(19)17-12-10-15(14-7-3-2-4-8-14)16-9-5-6-11-18-16/h2-9,11,15H,10,12H2,1H3,(H,17,19)
INCHIAUX=ZMNXZIWMJCGGHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578693
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578693
SCANS=247
55.0542	1348.1
57.0698	3326.0
69.0697	3753.9
71.0854	1687.3
83.0853	3370.7
85.1009	914.4
95.0854	1366.7
97.1009	1460.5
121.101	1337.0
135.1169	3051.3
196.112	385221.2
227.1548	17927.0
255.1491	119325.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578694
PEPMASS=255.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110703 NPE_255.1491_11.0|N-acetyl-N-didemethylpheniramine|N-(3-phenyl-3-pyridin-2-ylpropyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)NCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C16H18N2O/c1-13(19)17-12-10-15(14-7-3-2-4-8-14)16-9-5-6-11-18-16/h2-9,11,15H,10,12H2,1H3,(H,17,19)
INCHIAUX=ZMNXZIWMJCGGHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578694
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578694
SCANS=248
55.054	1349.9
57.0698	4915.5
69.0696	4087.7
81.0697	4379.8
83.0854	3892.3
85.1009	903.9
93.0696	1535.4
95.0854	4437.0
121.1014	1849.6
167.0725	3543.3
168.081	7058.9
196.1121	497069.7
255.15	4677.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578695
PEPMASS=255.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110704 NPE_255.1491_11.0|N-acetyl-N-didemethylpheniramine|N-(3-phenyl-3-pyridin-2-ylpropyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)NCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C16H18N2O/c1-13(19)17-12-10-15(14-7-3-2-4-8-14)16-9-5-6-11-18-16/h2-9,11,15H,10,12H2,1H3,(H,17,19)
INCHIAUX=ZMNXZIWMJCGGHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578695
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578695
SCANS=249
55.0541	3676.7
57.0697	3929.7
67.0541	989.6
69.0697	5584.6
79.0542	1203.2
81.0696	4096.4
83.0854	1383.7
91.0542	6583.7
93.0699	4433.0
95.0854	4149.8
107.0855	1516.5
118.0651	7102.3
121.1009	1528.9
167.0729	34181.2
168.0809	74079.9
181.089	1041.4
194.0962	1826.2
195.1045	1014.4
196.1121	356155.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578696
PEPMASS=255.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110705 NPE_255.1491_11.0|N-acetyl-N-didemethylpheniramine|N-(3-phenyl-3-pyridin-2-ylpropyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)NCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C16H18N2O/c1-13(19)17-12-10-15(14-7-3-2-4-8-14)16-9-5-6-11-18-16/h2-9,11,15H,10,12H2,1H3,(H,17,19)
INCHIAUX=ZMNXZIWMJCGGHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578696
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578696
SCANS=250
55.0542	5678.6
57.0697	3556.3
67.0542	1104.4
69.07	2930.4
79.0546	972.2
81.0697	2918.9
91.0541	27731.5
93.07	1811.8
105.0694	1465.0
107.0854	1074.2
110.0602	1021.7
117.0576	4208.5
118.065	16075.5
119.0731	3958.2
167.0729	99071.9
168.0807	158424.9
181.0884	1122.4
194.097	6007.8
196.1121	162072.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578697
PEPMASS=255.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110706 NPE_255.1491_11.0|N-acetyl-N-didemethylpheniramine|N-(3-phenyl-3-pyridin-2-ylpropyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)NCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C16H18N2O/c1-13(19)17-12-10-15(14-7-3-2-4-8-14)16-9-5-6-11-18-16/h2-9,11,15H,10,12H2,1H3,(H,17,19)
INCHIAUX=ZMNXZIWMJCGGHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578697
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578697
SCANS=251
55.0541	5115.8
57.0698	1040.4
67.054	3782.5
69.0698	1868.2
79.054	3514.6
81.0696	1767.3
91.0542	45957.3
95.0853	1715.1
105.0701	1631.8
110.0601	2057.4
117.0572	13643.8
118.065	27842.6
119.0727	6487.2
167.0729	190692.8
168.0807	145723.2
194.0965	6872.9
195.1046	3682.3
196.1121	42410.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578698
PEPMASS=241.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110801 NPE_241.1335_10.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H16N2O/c1-16-15(18)11-13(12-7-3-2-4-8-12)14-9-5-6-10-17-14/h2-10,13H,11H2,1H3,(H,16,18)
INCHIAUX=CKQJTGWITOTSIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578698
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578698
SCANS=252
57.0696	1105.2
83.0854	1067.5
105.0335	13911.1
121.1009	1285.3
135.1166	1227.5
167.073	1146.7
181.1223	2025.4
196.112	71896.4
210.0912	1844.0
213.1385	6717.9
241.1334	377188.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578699
PEPMASS=241.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110802 NPE_241.1335_10.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H16N2O/c1-16-15(18)11-13(12-7-3-2-4-8-12)14-9-5-6-10-17-14/h2-10,13H,11H2,1H3,(H,16,18)
INCHIAUX=CKQJTGWITOTSIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578699
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578699
SCANS=253
55.054	1414.7
57.0697	3463.6
69.0696	1519.2
71.0492	928.0
83.0852	1026.1
95.0856	1759.8
105.0334	16775.9
121.1011	2990.9
135.1171	853.9
181.1223	2043.7
196.112	262688.3
210.0913	1764.0
213.1393	4869.6
223.1227	6018.6
241.1335	162604.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578700
PEPMASS=241.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110803 NPE_241.1335_10.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H16N2O/c1-16-15(18)11-13(12-7-3-2-4-8-12)14-9-5-6-10-17-14/h2-10,13H,11H2,1H3,(H,16,18)
INCHIAUX=CKQJTGWITOTSIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578700
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578700
SCANS=254
55.0542	1655.0
57.0698	3449.2
67.0539	1097.0
69.0698	4890.3
71.0491	1257.5
79.054	1510.9
80.0494	1751.3
81.0697	3685.5
83.0855	1800.6
91.0542	1044.6
93.0697	1479.5
95.0854	3377.9
105.0336	14134.6
107.0852	1949.4
121.1009	1534.6
135.1171	818.0
167.0724	5329.8
168.0812	8320.1
194.0958	1032.7
196.112	404890.1
210.0917	1151.0
223.1229	4771.0
241.1331	10125.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578701
PEPMASS=241.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110804 NPE_241.1335_10.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H16N2O/c1-16-15(18)11-13(12-7-3-2-4-8-12)14-9-5-6-10-17-14/h2-10,13H,11H2,1H3,(H,16,18)
INCHIAUX=CKQJTGWITOTSIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578701
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578701
SCANS=255
53.0384	930.9
55.0541	3716.9
57.0698	3204.3
69.0696	5688.5
79.0543	947.1
80.0494	1514.9
81.0698	4406.2
83.0852	1995.6
91.0542	10236.2
93.07	1991.4
95.049	1800.4
95.0853	1400.9
105.0336	11576.4
105.0449	1376.9
107.0855	1278.3
118.0649	7749.1
167.0729	33380.0
168.0807	76538.2
181.0884	1085.5
194.0965	1020.2
196.1121	306346.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578702
PEPMASS=241.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110805 NPE_241.1335_10.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H16N2O/c1-16-15(18)11-13(12-7-3-2-4-8-12)14-9-5-6-10-17-14/h2-10,13H,11H2,1H3,(H,16,18)
INCHIAUX=CKQJTGWITOTSIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578702
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578702
SCANS=256
53.0387	1817.5
55.0541	4994.3
57.0697	1324.7
67.0541	2047.4
69.0697	4123.1
79.0543	1933.6
80.0493	4272.4
81.0697	3888.2
91.0541	22686.3
93.0697	1800.6
95.049	3492.3
103.0543	1094.5
105.0333	4067.4
105.0446	1103.5
110.0602	1895.4
117.0575	1826.3
118.065	13763.9
119.073	1776.7
141.0699	1222.4
167.0729	87735.6
168.0807	132951.4
180.0814	1796.7
181.0889	1315.4
194.0965	5553.8
196.112	107718.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578703
PEPMASS=241.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110806 NPE_241.1335_10.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H16N2O/c1-16-15(18)11-13(12-7-3-2-4-8-12)14-9-5-6-10-17-14/h2-10,13H,11H2,1H3,(H,16,18)
INCHIAUX=CKQJTGWITOTSIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578703
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578703
SCANS=257
53.0385	4815.2
55.0541	5642.7
57.0699	1300.8
67.0542	3572.0
69.0697	869.3
79.0539	1743.7
80.0494	1479.3
81.0698	1450.9
91.0542	40647.8
93.0698	1222.8
95.049	4653.1
103.054	852.2
105.0332	1399.4
105.0445	3412.1
110.0601	4090.9
117.0573	11357.4
118.0651	22405.2
119.0728	6059.4
141.0696	933.6
167.0729	163154.6
168.0807	121557.1
180.081	4318.6
194.0968	9400.7
196.112	27043.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578704
PEPMASS=212.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET110903 NPE_212.1070_9.8|3-phenyl-3-pyridin-2-ylpropanal [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=CCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C14H13NO/c16-11-9-13(12-6-2-1-3-7-12)14-8-4-5-10-15-14/h1-8,10-11,13H,9H2
INCHIAUX=NIUINLYXRYRLBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578704
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578704
SCANS=258
106.0648	1960.0
167.0728	56055.7
168.0806	135124.7
169.0883	13375.5
193.0886	2350.8
194.0966	10633.3
212.1066	1570.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578705
PEPMASS=228.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET111201 NPE_228.1019_12.4|3-phenyl-3-pyridin-2-ylpropanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C14H13NO2/c16-14(17)10-12(11-6-2-1-3-7-11)13-8-4-5-9-15-13/h1-9,12H,10H2,(H,16,17)
INCHIAUX=XTQOUVPIWQGVEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578705
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578705
SCANS=259
168.0805	822.9
210.0914	78173.1
228.102	91925.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578706
PEPMASS=228.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET111202 NPE_228.1019_12.4|3-phenyl-3-pyridin-2-ylpropanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C14H13NO2/c16-14(17)10-12(11-6-2-1-3-7-11)13-8-4-5-9-15-13/h1-9,12H,10H2,(H,16,17)
INCHIAUX=XTQOUVPIWQGVEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578706
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578706
SCANS=260
93.0696	744.7
168.0803	7593.9
182.0967	1475.2
210.0914	117812.3
228.102	36710.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578707
PEPMASS=228.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET111203 NPE_228.1019_12.4|3-phenyl-3-pyridin-2-ylpropanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C14H13NO2/c16-14(17)10-12(11-6-2-1-3-7-11)13-8-4-5-9-15-13/h1-9,12H,10H2,(H,16,17)
INCHIAUX=XTQOUVPIWQGVEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578707
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578707
SCANS=261
57.0699	921.3
168.0808	63934.8
182.0964	21437.0
210.0914	84451.2
228.1013	2977.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578708
PEPMASS=228.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET111204 NPE_228.1019_12.4|3-phenyl-3-pyridin-2-ylpropanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C14H13NO2/c16-14(17)10-12(11-6-2-1-3-7-11)13-8-4-5-9-15-13/h1-9,12H,10H2,(H,16,17)
INCHIAUX=XTQOUVPIWQGVEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578708
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578708
SCANS=262
55.0542	1025.1
57.0698	4009.2
81.0699	912.7
93.0701	1160.5
95.049	1309.3
105.0336	1837.1
167.0726	11010.5
168.0808	98252.0
169.0851	1524.2
180.0814	1521.5
182.0966	25517.6
195.0687	1026.6
210.0912	17854.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578709
PEPMASS=228.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET111205 NPE_228.1019_12.4|3-phenyl-3-pyridin-2-ylpropanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C14H13NO2/c16-14(17)10-12(11-6-2-1-3-7-11)13-8-4-5-9-15-13/h1-9,12H,10H2,(H,16,17)
INCHIAUX=XTQOUVPIWQGVEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578709
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578709
SCANS=263
55.0541	1290.9
57.0699	3243.3
81.0699	1145.7
91.0543	1801.7
95.0489	968.6
105.0335	1967.9
105.0447	983.8
167.073	46948.8
168.0808	84923.9
169.0843	1275.6
180.0812	4238.9
182.0962	12259.1
195.0683	1607.6
210.0914	1008.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578710
PEPMASS=228.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET111206 NPE_228.1019_12.4|3-phenyl-3-pyridin-2-ylpropanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C14H13NO2/c16-14(17)10-12(11-6-2-1-3-7-11)13-8-4-5-9-15-13/h1-9,12H,10H2,(H,16,17)
INCHIAUX=XTQOUVPIWQGVEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578710
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578710
SCANS=264
55.0542	1753.7
57.0701	1183.1
91.0542	3735.8
95.0491	839.6
105.0448	941.6
167.0729	76208.7
168.0807	43693.9
180.0803	5537.9
182.0968	961.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578711
PEPMASS=241.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET111301 NPE_241.1335_10.8|N-[3-phenyl-3-(pyridin-2-yl)propyl]formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=CNCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H16N2O/c18-12-16-11-9-14(13-6-2-1-3-7-13)15-8-4-5-10-17-15/h1-8,10,12,14H,9,11H2,(H,16,18)
INCHIAUX=BRZLPCQEKPAETF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578711
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578711
SCANS=265
57.0696	1105.2
83.0854	1067.5
105.0335	13911.1
121.1009	1285.3
135.1166	1227.5
167.073	1146.7
181.1223	2025.4
196.112	71896.4
210.0912	1844.0
213.1385	6717.9
241.1334	377188.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578712
PEPMASS=241.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET111302 NPE_241.1335_10.8|N-[3-phenyl-3-(pyridin-2-yl)propyl]formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=CNCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H16N2O/c18-12-16-11-9-14(13-6-2-1-3-7-13)15-8-4-5-10-17-15/h1-8,10,12,14H,9,11H2,(H,16,18)
INCHIAUX=BRZLPCQEKPAETF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578712
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578712
SCANS=266
55.054	1414.7
57.0697	3463.6
69.0696	1519.2
71.0492	928.0
83.0852	1026.1
95.0856	1759.8
105.0334	16775.9
121.1011	2990.9
135.1171	853.9
181.1223	2043.7
196.112	262688.3
210.0913	1764.0
213.1393	4869.6
223.1227	6018.6
241.1335	162604.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578713
PEPMASS=241.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET111303 NPE_241.1335_10.8|N-[3-phenyl-3-(pyridin-2-yl)propyl]formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=CNCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H16N2O/c18-12-16-11-9-14(13-6-2-1-3-7-13)15-8-4-5-10-17-15/h1-8,10,12,14H,9,11H2,(H,16,18)
INCHIAUX=BRZLPCQEKPAETF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578713
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578713
SCANS=267
55.0542	1655.0
57.0698	3449.2
67.0539	1097.0
69.0698	4890.3
71.0491	1257.5
79.054	1510.9
80.0494	1751.3
81.0697	3685.5
83.0855	1800.6
91.0542	1044.6
93.0697	1479.5
95.0854	3377.9
105.0336	14134.6
107.0852	1949.4
121.1009	1534.6
135.1171	818.0
167.0724	5329.8
168.0812	8320.1
194.0958	1032.7
196.112	404890.1
210.0917	1151.0
223.1229	4771.0
241.1331	10125.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578714
PEPMASS=241.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET111304 NPE_241.1335_10.8|N-[3-phenyl-3-(pyridin-2-yl)propyl]formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=CNCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H16N2O/c18-12-16-11-9-14(13-6-2-1-3-7-13)15-8-4-5-10-17-15/h1-8,10,12,14H,9,11H2,(H,16,18)
INCHIAUX=BRZLPCQEKPAETF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578714
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578714
SCANS=268
53.0384	930.9
55.0541	3716.9
57.0698	3204.3
69.0696	5688.5
79.0543	947.1
80.0494	1514.9
81.0698	4406.2
83.0852	1995.6
91.0542	10236.2
93.07	1991.4
95.049	1800.4
95.0853	1400.9
105.0336	11576.4
105.0449	1376.9
107.0855	1278.3
118.0649	7749.1
167.0729	33380.0
168.0807	76538.2
181.0884	1085.5
194.0965	1020.2
196.1121	306346.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578715
PEPMASS=241.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET111305 NPE_241.1335_10.8|N-[3-phenyl-3-(pyridin-2-yl)propyl]formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=CNCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H16N2O/c18-12-16-11-9-14(13-6-2-1-3-7-13)15-8-4-5-10-17-15/h1-8,10,12,14H,9,11H2,(H,16,18)
INCHIAUX=BRZLPCQEKPAETF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578715
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578715
SCANS=269
53.0387	1817.5
55.0541	4994.3
57.0697	1324.7
67.0541	2047.4
69.0697	4123.1
79.0543	1933.6
80.0493	4272.4
81.0697	3888.2
91.0541	22686.3
93.0697	1800.6
95.049	3492.3
103.0543	1094.5
105.0333	4067.4
105.0446	1103.5
110.0602	1895.4
117.0575	1826.3
118.065	13763.9
119.073	1776.7
141.0699	1222.4
167.0729	87735.6
168.0807	132951.4
180.0814	1796.7
181.0889	1315.4
194.0965	5553.8
196.112	107718.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578716
PEPMASS=241.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET111306 NPE_241.1335_10.8|N-[3-phenyl-3-(pyridin-2-yl)propyl]formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=CNCCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C15H16N2O/c18-12-16-11-9-14(13-6-2-1-3-7-13)15-8-4-5-10-17-15/h1-8,10,12,14H,9,11H2,(H,16,18)
INCHIAUX=BRZLPCQEKPAETF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578716
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578716
SCANS=270
53.0385	4815.2
55.0541	5642.7
57.0699	1300.8
67.0542	3572.0
69.0697	869.3
79.0539	1743.7
80.0494	1479.3
81.0698	1450.9
91.0542	40647.8
93.0698	1222.8
95.049	4653.1
103.054	852.2
105.0332	1399.4
105.0445	3412.1
110.0601	4090.9
117.0573	11357.4
118.0651	22405.2
119.0728	6059.4
141.0696	933.6
167.0729	163154.6
168.0807	121557.1
180.081	4318.6
194.0968	9400.7
196.112	27043.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578717
PEPMASS=264.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120001 NVE_264.1959_12.6|N-desmethylvenlafaxine|1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCC(C1=CC=C(OC)C=C1)C1(O)CCCCC1
INCHI=InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIAUX=MKAFOJAJJMUXLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578717
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578717
SCANS=271
65.0388	400221.8
67.0544	161485.7
69.0701	134677.9
77.0386	119352.125
78.0464	682039.8
79.0543	1134815.5
81.0699	698654.1
91.0542	5516576.0
93.0697	220677.9
95.0491	1247746.8
103.0542	177699.0938
104.0621	154713.3281
105.0447	264506.9
105.0699	315008.0
106.0414	214599.0
107.0491	510567.9
107.0853	27393.9
109.0647	258454.5
115.0541	1002615.4
116.0618	279951.6
117.0698	412526.5
119.0492	59192.3
119.0604	84705.0
119.0856	176881.1
121.0647	6725512.5
123.0809	16932.0
128.062	308966.6
129.0698	247604.2
131.0491	318323.1
132.0569	680880.9
133.065	76835.3
134.06	277206.5
135.0804	311018.9
141.0698	227468.9
143.0852	20732.2
144.0569	393630.8
145.0647	281662.9
146.0728	89473.7
147.0804	825681.6
148.0754	216115.5
149.0839	132309.8
155.06	120248.5391
155.0851	20379.1
158.0726	639424.4
159.0805	355727.8
160.088	16136.1
161.0957	25058.7
172.0882	21526.9
173.096	237246.7
174.1033	24537.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578718
PEPMASS=264.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120002 NVE_264.1959_12.6|N-desmethylvenlafaxine|1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCC(C1=CC=C(OC)C=C1)C1(O)CCCCC1
INCHI=InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIAUX=MKAFOJAJJMUXLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578718
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578718
SCANS=272
81.07	38974.5
107.0851	51189.6
121.0645	1380087.9
135.0799	28603.3
138.1281	182770.5
147.0804	442623.2
159.08	122298.4
173.0956	122572.7
215.1431	6192042.0
246.1852	27956414.0
264.1957	24184350.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578719
PEPMASS=264.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120003 NVE_264.1959_12.6|N-desmethylvenlafaxine|1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCC(C1=CC=C(OC)C=C1)C1(O)CCCCC1
INCHI=InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIAUX=MKAFOJAJJMUXLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578719
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578719
SCANS=273
67.0544	22919.0
69.07	30808.6
79.0543	83980.8
81.07	121894.5
91.054	33740.6
93.0696	36612.7
107.0854	282208.6
121.0647	4394120.0
123.0803	23290.0
132.0566	22784.0
135.0804	190247.5
138.1276	273992.5
145.0648	27501.8
147.0804	2339157.0
159.0805	577355.1
164.1071	165193.3
173.0961	779381.2
183.1165	27617.8
187.111	33877.4
215.143	8082004.0
246.1852	5421984.5
264.1957	1296913.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578720
PEPMASS=264.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120004 NVE_264.1959_12.6|N-desmethylvenlafaxine|1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCC(C1=CC=C(OC)C=C1)C1(O)CCCCC1
INCHI=InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIAUX=MKAFOJAJJMUXLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578720
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578720
SCANS=274
67.0545	79938.6
69.07	323874.2
78.0464	38567.4
79.0543	356562.8
81.0699	545059.2
83.0854	36326.6
91.0542	356032.5
93.07	208723.9
107.0492	47290.7
107.0855	555796.8
109.0646	96575.4
119.0854	38166.7
121.0647	8604248.0
132.0572	197017.6
133.0651	27027.5
135.0804	556576.6
138.1281	210470.9
145.0644	92022.0
147.0804	5533962.5
149.0844	154916.0156
158.0725	120693.9
159.0804	1452195.2
161.0957	127337.0
163.0989	106058.2
164.107	334372.8
173.096	1889849.1
174.1042	29424.3
183.1171	161067.5
187.112	138012.7
215.143	2193832.2
246.1851	310773.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578721
PEPMASS=264.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120005 NVE_264.1959_12.6|N-desmethylvenlafaxine|1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCC(C1=CC=C(OC)C=C1)C1(O)CCCCC1
INCHI=InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIAUX=MKAFOJAJJMUXLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578721
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578721
SCANS=275
65.0387	32750.5
67.0545	158293.7
69.07	373239.2
78.0465	45620.8
79.0543	718296.7
81.0699	959961.8
83.0856	39267.2
91.0542	1625742.0
93.0699	384663.8
95.0493	141565.7
105.0448	20278.7
105.0701	103356.1
106.0411	25166.7
107.0492	227113.2
107.0854	325257.0
109.0648	361420.8
115.0543	177675.8
116.062	23469.1
117.0696	176299.4
119.0489	33861.5
119.0605	92388.8
119.0853	217467.6
121.0647	10015476.0
123.081	33146.5
128.0618	35419.7
129.07	95564.6
131.0492	102539.4
132.0569	551358.4
133.065	86571.0
135.0804	656422.5
138.1276	82643.8
141.0698	120803.0
143.0849	22028.7
144.0569	218879.3
145.0651	166304.3
146.0729	32155.9
147.0804	4599347.5
148.0755	75017.0
149.0833	323570.6
155.0853	71698.9
158.0725	426162.8
159.0805	1329279.6
160.0885	35427.3
161.0962	198163.1
163.0992	103592.5
164.1066	202908.4
172.0878	41304.4
173.096	1646147.1
183.1168	40919.7
187.1126	37367.0
215.1427	217301.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578722
PEPMASS=250.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120101 NVE_250.1804_10.8|N,O-didesmethylvenlafaxine|4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCC(C1=CC=C(O)C=C1)C1(O)CCCCC1
INCHI=InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIAUX=MMSWXJSQCAEDLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578722
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578722
SCANS=276
67.0543	78962.7
69.07	204509.0
77.0385	14887.0
79.0542	331534.7
81.0698	545506.2
91.054	106527.2
93.0697	44827.0
95.049	77027.8
95.0854	40052.4
105.0697	355298.7
107.049	3952448.2
109.0645	17135.5
115.054	31107.8
117.0695	35466.4
119.0491	64483.1
121.0646	206353.9
131.0491	92611.1
131.0855	99857.2
133.0645	2673668.5
135.068	124495.2
141.0696	44610.8
144.0568	45495.9
145.0646	659865.1
147.0802	47498.3
149.0836	56965.5
150.0911	103405.7
155.0607	14421.4
159.0802	919699.2
169.0756	34878.7
173.0957	18726.4
201.1275	105325.6
232.1697	13715.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578723
PEPMASS=250.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120102 NVE_250.1804_10.8|N,O-didesmethylvenlafaxine|4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCC(C1=CC=C(O)C=C1)C1(O)CCCCC1
INCHI=InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIAUX=MMSWXJSQCAEDLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578723
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578723
SCANS=277
67.0544	83306.7
69.07	151138.7
77.0387	40619.7
79.0542	691703.9
81.0698	556491.2
91.0542	297318.2
93.0697	21394.2
95.049	299952.3
95.0854	36430.5
103.0541	78692.0
105.045	63785.8
105.0697	1026420.5
107.049	4613464.0
109.0648	10920.7
115.0538	101135.9
117.0697	93258.3
119.0489	47370.1
121.0647	188576.3
129.0693	13911.7
131.0493	110614.4
131.0855	153533.0
132.057	14865.4
133.0646	2059831.9
135.0677	177571.1
141.0695	94281.6
144.0567	204019.8
145.0646	475884.0
147.0801	55442.3
149.0832	47674.1
150.0913	34285.8
155.0601	42707.2
159.0802	450783.1
169.076	37983.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578724
PEPMASS=250.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120103 NVE_250.1804_10.8|N,O-didesmethylvenlafaxine|4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCC(C1=CC=C(O)C=C1)C1(O)CCCCC1
INCHI=InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIAUX=MMSWXJSQCAEDLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578724
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578724
SCANS=278
67.0543	108992.4
69.07	81466.1
77.0384	94046.5
79.0542	1128546.0
81.0698	433629.8
91.0541	367211.3
93.0697	46600.1
95.049	753992.1
103.054	221349.6
105.0446	212422.7
105.0697	1345880.6
107.049	4154541.2
109.0644	13397.9
115.0539	235371.3
117.0696	114325.3
121.0646	118998.3
129.0696	55822.5
131.0487	128359.2
131.0856	92779.0
132.0569	12890.1
133.0645	883286.9
135.0676	155867.3
141.0698	92230.6
144.0568	257563.5
145.0647	309244.0
147.081	19362.5
149.0837	11172.1
155.0603	75997.7
159.0803	172228.5
169.0758	19634.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578725
PEPMASS=250.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120104 NVE_250.1804_10.8|N,O-didesmethylvenlafaxine|4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCC(C1=CC=C(O)C=C1)C1(O)CCCCC1
INCHI=InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIAUX=MMSWXJSQCAEDLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578725
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578725
SCANS=279
79.0542	21442.2
81.0698	39617.5
107.0486	399541.6875
133.0645	294093.0
145.0644	69228.1
159.08	68864.8
173.0958	40650.0
201.1271	1716588.4
219.1376	21569.8
232.1693	14428864.0
250.1798	13421084.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578726
PEPMASS=250.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120105 NVE_250.1804_10.8|N,O-didesmethylvenlafaxine|4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCC(C1=CC=C(O)C=C1)C1(O)CCCCC1
INCHI=InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIAUX=MMSWXJSQCAEDLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578726
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578726
SCANS=280
69.07	36314.5
79.0545	15747.5
81.0698	111744.4
93.0697	14218.5
95.0856	37892.0
107.0489	1063700.0
119.0494	15319.9
121.0643	21321.9
131.0488	14347.4
133.0645	1252060.4
138.1277	39964.7
145.0646	258816.6
150.0913	76001.1
159.0803	295134.6
173.096	90299.2
201.1271	2657817.2
219.1381	11316.6
232.1693	4024219.8
250.1798	1385181.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578727
PEPMASS=280.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120401 NVE_280.1909_11.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578727
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578727
SCANS=281
57.0699	9104.0
60.0808	1977.7
87.044	2109.7
88.0755	1693.9
101.0598	7711.6
121.0646	9872.2
149.0233	99358.6
167.0334	1380.6
201.1281	10378.3
213.1275	7117.3
231.1381	28254.3
244.1701	5735.9
262.1805	18073.4
280.1907	455543.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578728
PEPMASS=280.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120402 NVE_280.1909_11.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578728
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578728
SCANS=282
57.0698	14630.7
60.0807	1344.2
87.0439	2149.1
88.0757	1593.4
101.0596	6713.3
115.0751	1219.1
121.0647	83530.1
123.0805	4007.0
135.0438	5872.8
145.0644	1188.9
147.0807	1374.9
149.0233	108495.6
164.1066	6619.2
167.0342	1179.0
171.0801	3982.1
201.1273	31169.5
205.1215	1273.7
213.1275	58779.3
231.1379	63025.1
244.1694	24782.2
262.1794	16598.8
280.1905	100444.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578729
PEPMASS=280.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120403 NVE_280.1909_11.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578729
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578729
SCANS=283
55.0542	907.9
57.0699	11175.8
59.0491	1135.9
60.0807	1297.0
67.0543	805.0
73.0646	1045.9
79.0541	3485.6
81.07	1706.5
87.0437	1187.2
88.0756	3481.8
91.0542	913.7
95.0857	1741.2
97.0652	958.3
101.0595	4322.3
105.07	1406.2
115.0757	1596.5
121.0648	168744.7
123.0804	7346.3
135.0441	18057.7
135.0803	1078.4
145.0651	2158.1
147.0804	4948.8
149.0234	103763.4
159.0804	6368.3
164.1074	8866.0
171.0804	20687.4
198.1037	6748.9
201.1272	16185.4
205.1233	1380.7
213.1275	39318.8
231.1383	9907.0
244.17	11789.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578730
PEPMASS=280.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120404 NVE_280.1909_11.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578730
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578730
SCANS=284
55.0542	1190.4
57.0699	12683.8
59.0491	1260.1
60.0808	1796.8
65.0387	1449.7
67.0541	3729.7
69.0699	1953.5
73.0648	1097.8
79.0542	6513.7
81.0699	3954.9
88.0758	988.1
91.0542	5627.7
93.0699	1225.2
95.0492	1335.7
95.0854	4310.2
97.0648	4146.0
101.0598	1236.0
105.0699	4024.2
119.0494	962.9
121.0285	12726.5
121.0648	177205.3
122.032	8520.7
123.0806	6128.2
135.0442	18475.7
135.0801	3315.7
145.0649	5090.8
147.081	6487.1
148.0753	1684.0
149.0234	91833.2
159.0801	6511.7
164.1077	4414.6
170.0723	1397.6
171.0805	27746.9
198.1045	5069.7
201.1268	3480.3
213.1273	8447.9
244.1693	2053.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578731
PEPMASS=280.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120405 NVE_280.1909_11.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578731
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578731
SCANS=285
53.0383	1174.6
55.0179	1342.9
55.0541	1046.1
57.0699	7368.5
59.0491	1191.7
65.0385	10675.1
67.0541	4788.3
69.0697	2029.4
78.0462	1243.2
79.0542	10827.7
81.0696	2908.1
91.0543	17628.9
93.0334	1870.1
93.07	1176.4
95.0492	5545.6
95.0857	3694.7
97.0649	1878.8
103.0545	1153.3
105.0448	1925.8
105.0698	4338.9
111.0443	2069.4
115.0754	910.0
121.0287	21954.6
121.0648	162765.3
122.0318	19985.2
123.0803	1406.5
128.0621	1542.5
135.044	10654.1
135.0803	1079.4
144.0566	801.2
145.0649	4978.2
147.0807	5185.9
148.0757	3276.3
149.0234	45634.4
159.0805	4107.0
171.0806	17588.8
198.1042	1573.4
213.1276	1268.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578732
PEPMASS=280.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120406 NVE_280.1909_11.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578732
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578732
SCANS=286
53.0385	3639.1
55.0177	1930.9
55.0541	1626.2
57.0698	1083.3
65.0386	32756.5
67.0541	5062.1
69.07	3241.7
78.0463	8974.3
79.0542	10258.4
81.0699	2102.2
91.0543	28960.8
93.0335	3521.8
93.0696	1336.1
95.0492	11060.7
95.0856	1634.7
97.065	1047.7
103.054	1210.7
105.0445	8244.3
105.07	3461.7
111.0443	4402.2
119.049	870.5
121.0284	19639.3
121.0648	129999.3
122.032	13789.3
128.0621	5569.4
135.044	3650.2
144.0567	1196.1
145.0655	1528.6
148.0756	1172.9
149.0235	18029.3
159.0802	2033.5
170.0723	1035.2
171.0796	6560.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578733
PEPMASS=278.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120501 NVE_278.1753_9.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578733
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578733
SCANS=287
121.0647	1451.1
149.0232	3788.6
217.1229	20547.2
235.1333	13657.5
260.1649	24123.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578734
PEPMASS=278.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120502 NVE_278.1753_9.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578734
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578734
SCANS=288
121.065	6812.6
134.0966	1016.1
149.024	3467.7
211.1123	1830.8
217.1228	15379.2
235.1335	1385.8
236.1721	5641.7
260.1649	4056.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578735
PEPMASS=278.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120503 NVE_278.1753_9.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578735
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578735
SCANS=289
57.0698	3338.9
58.065	1202.9
121.0647	14456.4
149.0233	3722.7
171.0806	3459.9
180.1104	911.4
211.1109	1484.5
217.1229	3862.5
236.1729	5616.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578736
PEPMASS=278.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120504 NVE_278.1753_9.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578736
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578736
SCANS=290
57.0698	4740.1
58.0651	1576.2
91.0545	1129.0
121.0648	18720.6
134.096	854.7
149.0232	1824.7
171.0804	1240.0
180.11	1045.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578737
PEPMASS=278.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120505 NVE_278.1753_9.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578737
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578737
SCANS=291
57.0698	1925.3
58.0651	1188.0
79.0542	978.3
91.0544	4431.7
95.0491	1088.2
121.0648	22226.1
149.0237	895.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578738
PEPMASS=278.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120506 NVE_278.1753_9.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578738
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578738
SCANS=292
57.0699	1742.2
58.0648	737.4
79.0542	1669.5
91.0542	5813.1
95.0494	1944.2
121.0648	18488.5
134.0963	776.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578739
PEPMASS=247.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120601 NVE_247.1330_17.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(C(O)=O)C1=CCCCC1
INCHI=InChI=1S/C15H18O3/c1-18-13-9-7-12(8-10-13)14(15(16)17)11-5-3-2-4-6-11/h5,7-10,14H,2-4,6H2,1H3,(H,16,17)
INCHIAUX=QSIOKMFRNDBUFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578739
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578739
SCANS=293
57.0699	1079.6
59.0491	3379.4
85.1012	1821.4
89.0598	3538.8
93.0695	1059.0
99.0806	1492.5
101.0596	1031.6
115.0752	6268.6
121.0647	14926.1
121.1014	780.9
135.0801	968.7
137.0597	1097.6
139.0753	24327.6
165.0547	38031.3
173.0966	1666.0
187.149	1190.4
201.1274	50975.4
219.138	8923.9
229.1223	10560.7
247.1331	28539.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578740
PEPMASS=247.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120602 NVE_247.1330_17.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(C(O)=O)C1=CCCCC1
INCHI=InChI=1S/C15H18O3/c1-18-13-9-7-12(8-10-13)14(15(16)17)11-5-3-2-4-6-11/h5,7-10,14H,2-4,6H2,1H3,(H,16,17)
INCHIAUX=QSIOKMFRNDBUFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578740
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578740
SCANS=294
57.0697	4034.0
59.049	4302.6
69.0697	1312.0
71.0489	872.3
71.0854	1849.6
81.0699	1300.8
83.0854	1808.7
85.1011	1558.9
89.0599	1575.6
93.07	3791.8
95.0854	1971.4
98.0961	1194.4
99.0803	1657.0
101.0598	1911.3
107.0854	1049.1
109.065	1794.3
115.0751	1796.0
121.0649	22903.5
133.1013	1622.8
135.0805	1786.2
135.1167	1504.2
137.0595	4209.9
139.0754	20690.1
147.1173	992.1
159.1174	1391.9
165.0547	42953.3
173.0962	4826.2
173.1325	1301.2
187.1482	4563.1
201.1274	38612.1
219.1383	4895.2
229.123	5041.1
247.1336	11234.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578741
PEPMASS=247.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120603 NVE_247.1330_17.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(C(O)=O)C1=CCCCC1
INCHI=InChI=1S/C15H18O3/c1-18-13-9-7-12(8-10-13)14(15(16)17)11-5-3-2-4-6-11/h5,7-10,14H,2-4,6H2,1H3,(H,16,17)
INCHIAUX=QSIOKMFRNDBUFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578741
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578741
SCANS=295
55.0543	1631.0
57.0699	3803.3
59.0492	6621.6
67.0541	1763.8
69.0698	3799.5
71.0492	864.3
79.0541	1531.7
81.07	5046.4
83.0492	1214.8
83.0854	1962.5
91.0544	1377.1
93.07	8921.9
95.0495	1018.8
95.0855	3565.4
97.0647	1289.5
98.0963	923.8
99.0806	1727.6
101.0598	1377.3
105.07	1506.1
107.0855	1595.0
109.0649	4769.7
115.0757	832.7
119.0853	1432.8
121.0648	30759.6
121.1011	1857.4
131.0859	1771.0
133.1011	1707.0
135.0803	1569.2
135.1165	1237.6
137.0598	17928.4
139.0754	8627.1
145.1011	3500.9
147.0807	994.0
147.1168	1384.5
159.0805	8493.5
159.1171	3546.9
165.0547	28144.5
173.0955	5965.7
173.1322	1712.7
187.1479	3788.8
201.1276	17968.2
229.1232	1089.0
247.1325	1170.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578742
PEPMASS=247.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120604 NVE_247.1330_17.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(C(O)=O)C1=CCCCC1
INCHI=InChI=1S/C15H18O3/c1-18-13-9-7-12(8-10-13)14(15(16)17)11-5-3-2-4-6-11/h5,7-10,14H,2-4,6H2,1H3,(H,16,17)
INCHIAUX=QSIOKMFRNDBUFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578742
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578742
SCANS=296
53.0386	789.9
55.018	1823.8
55.0542	4268.5
57.0335	909.8
57.0699	1755.8
59.0492	6194.8
67.0542	4458.3
69.0699	3122.5
71.0858	892.8
79.0541	4106.8
81.0698	7683.8
83.0495	1306.7
83.0855	887.9
91.0543	7321.0
93.0699	11658.6
94.0415	1544.6
95.0491	2959.7
95.0857	4301.6
97.065	1541.9
98.0962	920.9
101.0598	1108.2
103.0543	1755.3
105.0337	826.3
105.0699	3796.2
107.0857	1532.1
109.0647	15242.8
117.0698	916.2
119.0858	3469.4
121.0647	25198.5
121.1012	1516.4
131.0856	4192.2
133.0646	1347.6
135.0806	4230.5
137.0598	23293.8
139.0755	1636.0
145.1013	3175.9
159.0802	7562.5
159.1169	1383.2
165.0548	7365.3
173.0962	5818.9
173.1333	1040.0
201.1269	5818.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578743
PEPMASS=247.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120605 NVE_247.1330_17.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(C(O)=O)C1=CCCCC1
INCHI=InChI=1S/C15H18O3/c1-18-13-9-7-12(8-10-13)14(15(16)17)11-5-3-2-4-6-11/h5,7-10,14H,2-4,6H2,1H3,(H,16,17)
INCHIAUX=QSIOKMFRNDBUFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578743
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578743
SCANS=297
55.018	1228.3
55.0542	6964.6
57.0699	4062.8
59.0492	3465.6
67.0542	5369.4
69.0697	1354.5
79.0541	7862.7
81.0699	7466.6
91.0543	15527.9
93.0699	9560.1
94.0412	7771.6
95.0491	6706.5
95.0854	1059.7
99.0807	787.8
103.0542	3614.9
105.0338	982.0
105.0449	4643.7
105.0698	5294.5
107.0854	1176.7
109.0649	17096.5
115.0547	1206.2
117.07	1996.5
119.0858	3794.1
121.0648	20267.5
129.0696	990.0
131.0858	4463.8
133.0652	1495.0
133.1009	832.1
137.0597	13073.8
143.0858	1267.3
144.0569	894.1
145.1012	1958.9
147.0809	1295.7
159.0806	6686.5
173.0966	1983.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578744
PEPMASS=247.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120606 NVE_247.1330_17.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(C(O)=O)C1=CCCCC1
INCHI=InChI=1S/C15H18O3/c1-18-13-9-7-12(8-10-13)14(15(16)17)11-5-3-2-4-6-11/h5,7-10,14H,2-4,6H2,1H3,(H,16,17)
INCHIAUX=QSIOKMFRNDBUFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578744
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578744
SCANS=298
53.0386	4525.0
55.0179	1619.5
55.0543	6000.3
57.0336	776.7
57.0698	1245.2
59.0491	3330.3
67.0543	5985.4
69.0697	1470.5
79.0541	6562.0
81.0699	4239.4
91.0543	21052.0
93.0699	5915.2
94.0413	11411.2
95.0492	7930.5
95.0856	1442.7
98.0968	970.0
103.054	1974.3
105.0333	935.0
105.0449	5028.6
105.0699	7040.0
107.0853	1154.1
109.0648	9119.6
115.0542	1448.7
117.0702	3662.1
119.0858	1066.2
121.0647	12200.6
129.07	1997.8
131.0858	1319.1
133.0646	1022.5
137.0595	4626.0
143.0857	1199.5
144.0571	1417.9
159.0805	3582.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578745
PEPMASS=274.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120701 NVE_274.1802_16.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(CNC(C)=O)C1=CCCCC1
INCHI=InChI=1S/C17H23NO2/c1-13(19)18-12-17(14-6-4-3-5-7-14)15-8-10-16(20-2)11-9-15/h6,8-11,17H,3-5,7,12H2,1-2H3,(H,18,19)
INCHIAUX=KBTRXOVQHFGXMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578745
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578745
SCANS=299
60.0444	1131.7
60.0808	18535.4
61.0396	5020.9
72.0442	1072.0
121.065	1498.3
166.1226	24808.1
192.1025	3257.9
215.1432	68543.8
232.1695	8388.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578746
PEPMASS=274.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120702 NVE_274.1802_16.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(CNC(C)=O)C1=CCCCC1
INCHI=InChI=1S/C17H23NO2/c1-13(19)18-12-17(14-6-4-3-5-7-14)15-8-10-16(20-2)11-9-15/h6,8-11,17H,3-5,7,12H2,1-2H3,(H,18,19)
INCHIAUX=KBTRXOVQHFGXMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578746
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578746
SCANS=300
60.0442	4486.1
60.0808	16536.1
72.0443	5486.3
81.0698	1003.4
95.0854	1171.5
107.0857	7001.1
121.0648	7562.2
124.112	4276.0
135.0802	1433.8
147.0801	3844.2
150.0917	1933.6
159.0805	1478.3
166.1227	15320.7
173.0962	1519.5
192.1018	1174.0
215.1431	90465.7
232.1697	14972.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578747
PEPMASS=274.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120703 NVE_274.1802_16.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(CNC(C)=O)C1=CCCCC1
INCHI=InChI=1S/C17H23NO2/c1-13(19)18-12-17(14-6-4-3-5-7-14)15-8-10-16(20-2)11-9-15/h6,8-11,17H,3-5,7,12H2,1-2H3,(H,18,19)
INCHIAUX=KBTRXOVQHFGXMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578747
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578747
SCANS=301
55.0542	795.0
57.0699	4726.2
60.0446	6514.7
60.0808	20981.0
61.0396	3980.0
69.0699	954.7
70.0651	3797.6
71.0856	1435.1
72.0444	4800.1
79.0542	946.1
81.0699	3473.9
88.0757	9048.4
91.0545	1079.5
95.0859	1293.7
102.091	3223.5
106.0862	6862.0
107.0856	8212.1
109.1009	1077.0
121.0648	23665.0
124.1123	14670.5
133.0649	891.1
135.0804	1882.7
147.0806	10809.8
150.0914	6141.8
155.0855	961.9
159.0805	8351.4
166.1227	1204.4
173.0965	8498.8
183.1173	3453.2
215.1431	36283.9
232.1698	7386.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578748
PEPMASS=274.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120704 NVE_274.1802_16.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(CNC(C)=O)C1=CCCCC1
INCHI=InChI=1S/C17H23NO2/c1-13(19)18-12-17(14-6-4-3-5-7-14)15-8-10-16(20-2)11-9-15/h6,8-11,17H,3-5,7,12H2,1-2H3,(H,18,19)
INCHIAUX=KBTRXOVQHFGXMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578748
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578748
SCANS=302
55.0543	1173.8
57.0699	7917.7
60.0444	5283.6
60.0808	14566.6
61.0395	1581.9
67.0541	3431.9
69.0697	1255.1
70.0651	10664.9
71.0856	1502.4
72.0444	887.1
79.0542	4580.2
81.0699	6770.8
88.0757	10457.6
91.0543	4121.4
93.0699	1452.9
95.0855	3326.3
102.0911	1638.6
105.0699	3755.3
106.0863	3690.6
107.0855	5643.7
109.1014	1181.6
117.0704	1531.6
121.0648	30908.7
124.1122	11688.4
133.0646	2074.8
135.0805	3749.6
141.0702	865.6
143.0859	1006.3
147.0805	12928.2
150.0912	3685.5
158.0724	1030.6
159.0805	6198.6
173.0962	8027.1
183.1169	3520.1
215.1429	7220.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578749
PEPMASS=274.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120705 NVE_274.1802_16.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(CNC(C)=O)C1=CCCCC1
INCHI=InChI=1S/C17H23NO2/c1-13(19)18-12-17(14-6-4-3-5-7-14)15-8-10-16(20-2)11-9-15/h6,8-11,17H,3-5,7,12H2,1-2H3,(H,18,19)
INCHIAUX=KBTRXOVQHFGXMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578749
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578749
SCANS=303
53.0386	813.0
55.0541	1656.4
56.0495	1370.0
57.0698	4053.2
60.0443	3786.3
60.0808	14461.6
61.0396	1891.0
67.0542	3418.4
69.07	2893.3
70.065	5647.1
71.0857	936.7
79.0541	7485.8
81.0698	6942.6
88.0756	2071.7
91.0544	12416.7
93.0698	2021.2
95.0493	1377.3
95.0853	1417.2
105.0448	1033.9
105.0697	4671.0
107.0858	1441.2
109.0645	957.1
115.0547	1425.4
117.0697	1294.2
118.0651	1297.5
121.0648	26858.4
124.112	6262.2
129.0698	1285.1
133.065	3407.8
135.0801	1440.0
143.0853	1447.0
144.0574	1030.2
147.0802	5748.4
150.0921	1349.2
155.0851	888.0
158.0727	3624.4
159.0805	3365.0
173.0966	1848.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578750
PEPMASS=274.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET120706 NVE_274.1802_16.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(CNC(C)=O)C1=CCCCC1
INCHI=InChI=1S/C17H23NO2/c1-13(19)18-12-17(14-6-4-3-5-7-14)15-8-10-16(20-2)11-9-15/h6,8-11,17H,3-5,7,12H2,1-2H3,(H,18,19)
INCHIAUX=KBTRXOVQHFGXMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578750
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578750
SCANS=304
53.0385	1156.5
55.0542	3889.1
56.0496	1536.1
57.0698	4258.8
60.0444	1422.9
60.0808	11044.0
61.0396	1400.4
67.0542	3408.9
70.0651	4446.7
79.0544	8906.1
81.0699	8200.9
88.0757	1049.1
91.0542	17388.9
93.07	822.6
95.0493	3147.3
95.0853	805.0
105.0448	1687.2
105.07	3975.4
109.065	869.5
115.0542	1986.4
117.0699	1761.1
118.0649	1221.6
121.0648	18583.9
129.0699	1024.8
133.0649	3369.2
135.0807	1038.7
141.07	1763.3
144.0566	1635.2
147.0804	1501.0
158.0728	1963.2
159.0809	1113.1
173.096	903.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578751
PEPMASS=278.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET121001 NVE_278.1753_8.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578751
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578751
SCANS=305
121.0648	12074.0
149.0234	3807.3
171.0804	51099.1
211.1122	1129.2
229.1227	9704.2
260.1646	213274.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578752
PEPMASS=278.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET121002 NVE_278.1753_8.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578752
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578752
SCANS=306
95.0488	912.1
121.0648	54997.7
149.0234	5178.9
164.1072	4480.9
171.0805	145179.0
185.0961	905.9
211.1123	3633.1
229.122	7258.2
236.1721	4105.1
260.1646	47953.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578753
PEPMASS=278.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET121003 NVE_278.1753_8.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578753
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578753
SCANS=307
55.0178	1010.3
57.0698	1548.4
58.0651	1753.9
79.0543	1291.7
95.0494	1012.2
121.0649	136952.8
135.0807	1749.4
149.0234	4836.6
159.0805	3559.8
164.107	5092.5
171.0805	127960.4
185.0964	3327.8
211.112	1269.2
236.1728	5814.8
260.1636	3242.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578754
PEPMASS=278.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET121004 NVE_278.1753_8.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578754
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578754
SCANS=308
57.0699	1073.6
58.0652	1361.1
79.0543	1662.7
91.0543	4274.9
95.0493	3416.0
105.0699	1306.3
121.0649	159260.0
128.062	3208.7
135.0807	1740.2
149.0237	3741.8
149.0838	1324.8
156.0574	3217.1
159.0805	5424.0
164.1065	1707.1
171.0805	85949.8
185.0965	1857.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578755
PEPMASS=278.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET121005 NVE_278.1753_8.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578755
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578755
SCANS=309
53.0386	2005.7
57.0698	1773.2
58.065	1005.2
78.0466	1404.5
79.0543	4330.3
91.0545	11633.7
93.0699	3506.2
95.0491	6959.4
103.0545	1536.7
105.0449	3523.3
105.0699	1431.7
115.0547	1610.9
121.0649	170640.2
128.0621	16505.3
141.0701	3809.1
144.0573	1122.3
149.0842	1200.1
156.0573	6722.7
159.0804	3436.5
164.107	1004.0
171.0806	47792.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578756
PEPMASS=278.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET121006 NVE_278.1753_8.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578756
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578756
SCANS=310
53.0386	5235.3
55.0177	898.2
57.0698	1818.4
78.0465	11732.4
79.0542	3979.0
91.0543	22970.7
93.07	1609.7
95.0492	12822.5
103.0543	2002.4
105.0448	9562.4
105.0699	1164.7
115.0542	4174.1
121.0649	121445.6
128.0622	29178.5
141.07	4160.5
144.0574	1806.5
156.0574	4729.1
171.0804	13354.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578757
PEPMASS=278.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET121103 NVE_278.1753_15.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578757
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578757
SCANS=311
57.0335	1402.5
72.0445	28104.9
81.0701	4377.1
85.0644	1356.9
97.0649	11388.0
99.0805	7780.1
109.0649	5286.8
115.0755	3147.6
121.0647	9301.9
123.0805	1680.1
127.0752	1501.1
131.0731	10051.7
141.0906	3003.3
147.068	27877.8
148.0758	6163.7
162.0915	34538.4
163.0991	39787.0
180.1021	8362.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578758
PEPMASS=197.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130001 OCP_197.0840_11.1|o-Chlorophenylpiperarzine|1-(3-chlorophenyl)piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc1cccc(c1)N1CCNCC1
INCHI=InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIAUX=VHFVKMTVMIZMIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578758
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578758
SCANS=312
58.0654	96507.4
65.0386	52080.1
68.0497	29148.8
70.0652	671905.8
75.0228	14593.5
77.0383	62969.3
91.054	994574.2
92.0492	14937.9
92.0618	287791.0
93.0571	49795.1
95.049	272063.1
98.9994	58141.9
104.0493	160722.4
105.0446	72515.0
105.0569	12486.7
106.0649	11068.6
112.0074	48082.4
117.0571	427908.8
118.0649	7247489.0
119.0726	8172079.5
120.0805	301327.6
126.0101	205239.2
127.0181	218931.9
129.0096	14661.1
130.065	14772.0
132.068	14210.2
137.0151	30379.3
138.0103	236329.3
139.0057	34277.8
140.0258	888937.2
144.081	10727.5
152.0262	51867.7
154.0415	10382484.0
162.1149	15151.9
166.0414	179477.4
168.0568	14242.3
195.068	175472.6
197.0836	366869.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578759
PEPMASS=197.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130002 OCP_197.0840_11.1|o-Chlorophenylpiperarzine|1-(3-chlorophenyl)piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc1cccc(c1)N1CCNCC1
INCHI=InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIAUX=VHFVKMTVMIZMIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578759
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578759
SCANS=313
58.0653	70085.1
65.0387	166297.5
68.0497	36803.7
70.0652	412592.5
75.0229	28895.5
77.0385	117554.5
90.0336	14079.7
91.054	2188066.0
92.0493	44847.5
92.0618	618932.2
93.057	105270.4
95.049	747381.2
98.9994	194165.7
104.0493	386677.6
105.0446	175802.6
105.0568	59321.1
106.0648	15194.5
112.0073	88811.8
117.0571	820268.4
118.0649	11645743.0
119.0726	6210984.0
120.0804	283469.4
126.0101	224561.3
127.018	432886.2
129.0096	52929.0
130.0648	29529.6
132.0681	14645.3
137.0151	18469.9
138.0102	280672.3
139.0055	77396.6
140.0258	939962.1
152.0261	62580.3
154.0415	3878253.2
166.0414	83387.7
195.0683	14238.7
197.0835	17279.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578760
PEPMASS=197.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130003 OCP_197.0840_11.1|o-Chlorophenylpiperarzine|1-(3-chlorophenyl)piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc1cccc(c1)N1CCNCC1
INCHI=InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIAUX=VHFVKMTVMIZMIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578760
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578760
SCANS=314
70.0651	105740.8
119.0727	181416.5
154.0414	2451891.0
195.0687	168884.9
197.0835	39320280.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578761
PEPMASS=197.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130004 OCP_197.0840_11.1|o-Chlorophenylpiperarzine|1-(3-chlorophenyl)piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc1cccc(c1)N1CCNCC1
INCHI=InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIAUX=VHFVKMTVMIZMIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578761
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578761
SCANS=315
70.0652	190825.1
77.0389	35157.3
118.0646	170213.3
119.0727	363188.0
140.026	63761.3
152.0261	39652.3
154.0415	4563623.5
161.1067	36236.1
162.1151	72895.6
195.0684	290244.2
197.0835	34960084.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578762
PEPMASS=197.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130005 OCP_197.0840_11.1|o-Chlorophenylpiperarzine|1-(3-chlorophenyl)piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc1cccc(c1)N1CCNCC1
INCHI=InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIAUX=VHFVKMTVMIZMIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578762
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578762
SCANS=316
70.0652	735344.1
77.0388	36343.5
91.0541	72329.0
117.0571	56310.3
118.0648	797587.8
119.0727	2271979.0
120.0803	100716.0
127.0184	19025.0
138.0102	32942.0
140.0259	262902.6
152.026	97559.1
154.0416	15757001.0
161.1074	60188.4
162.115	185663.0
166.0412	46038.1
195.0683	880495.1
197.0836	15912201.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578763
PEPMASS=239.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130101 OCP_239.0946_17.0|N-acetyl-o-Chloropiperarzine|1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C12H15ClN2O/c1-10(16)14-6-8-15(9-7-14)12-5-3-2-4-11(12)13/h2-5H,6-9H2,1H3
INCHIAUX=LBSHKCUTMCYUOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578763
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578763
SCANS=317
89.0598	1978.2
112.0757	41754.0
123.0801	3005.9
154.0416	3045.3
196.0522	51217.2
197.0838	44598.0
239.0947	213647.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578764
PEPMASS=239.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130102 OCP_239.0946_17.0|N-acetyl-o-Chloropiperarzine|1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C12H15ClN2O/c1-10(16)14-6-8-15(9-7-14)12-5-3-2-4-11(12)13/h2-5H,6-9H2,1H3
INCHIAUX=LBSHKCUTMCYUOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578764
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578764
SCANS=318
70.065	1626.0
89.0595	3142.1
112.0757	78987.9
123.0804	4846.3
154.0419	17907.3
196.0525	84673.3
197.084	110655.5
239.0948	81464.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578765
PEPMASS=239.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130103 OCP_239.0946_17.0|N-acetyl-o-Chloropiperarzine|1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C12H15ClN2O/c1-10(16)14-6-8-15(9-7-14)12-5-3-2-4-11(12)13/h2-5H,6-9H2,1H3
INCHIAUX=LBSHKCUTMCYUOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578765
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578765
SCANS=319
70.0651	7888.0
93.0702	1301.7
112.0758	74160.3
118.0648	1518.0
119.073	6107.2
119.0854	1616.3
123.0804	2623.7
154.0419	69669.3
195.068	1604.4
196.0525	53297.9
197.0842	117588.3
239.0953	2741.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578766
PEPMASS=239.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130104 OCP_239.0946_17.0|N-acetyl-o-Chloropiperarzine|1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C12H15ClN2O/c1-10(16)14-6-8-15(9-7-14)12-5-3-2-4-11(12)13/h2-5H,6-9H2,1H3
INCHIAUX=LBSHKCUTMCYUOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578766
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578766
SCANS=320
67.0544	2236.6
70.0652	17192.0
91.0544	2635.7
105.0697	1390.6
112.0758	38597.2
118.0652	10539.0
119.0732	24606.9
119.0855	1998.6
123.0804	2100.4
140.0255	1263.7
154.042	122879.8
195.0682	5370.9
196.0527	16013.0
197.0842	38675.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578767
PEPMASS=239.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130105 OCP_239.0946_17.0|N-acetyl-o-Chloropiperarzine|1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C12H15ClN2O/c1-10(16)14-6-8-15(9-7-14)12-5-3-2-4-11(12)13/h2-5H,6-9H2,1H3
INCHIAUX=LBSHKCUTMCYUOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578767
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578767
SCANS=321
67.0543	1932.8
70.0651	17685.2
79.0541	1541.6
91.0542	7576.9
93.0699	2154.6
105.0698	2147.0
112.0758	14636.6
117.0571	2210.8
118.0651	32173.0
119.0731	54733.8
154.0419	99635.5
196.0533	1332.3
197.0837	7332.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578768
PEPMASS=239.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130106 OCP_239.0946_17.0|N-acetyl-o-Chloropiperarzine|1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C12H15ClN2O/c1-10(16)14-6-8-15(9-7-14)12-5-3-2-4-11(12)13/h2-5H,6-9H2,1H3
INCHIAUX=LBSHKCUTMCYUOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578768
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578768
SCANS=322
67.0541	1593.8
70.0652	10851.2
79.0543	2176.7
91.0542	11576.5
112.0755	2495.8
117.0572	1659.2
118.0652	60063.8
119.073	45178.9
123.0807	1454.7
140.0257	2702.9
154.0419	44283.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578769
PEPMASS=297.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130201 OCP_297.1002_16.5|N-succinyl-o-Chloropiperarzine|4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CCC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C14H17ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)
INCHIAUX=FMKKWAHJJLLAOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578769
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578769
SCANS=323
101.0238	6159.2
126.0548	6164.7
170.0809	6745.1
195.0681	2041.8
197.084	110475.7
254.0586	12408.5
279.0895	585139.9
297.1001	1015530.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578770
PEPMASS=297.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130202 OCP_297.1002_16.5|N-succinyl-o-Chloropiperarzine|4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CCC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C14H17ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)
INCHIAUX=FMKKWAHJJLLAOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578770
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578770
SCANS=324
101.0233	28961.3
124.0761	2408.2
126.055	79234.9
154.0421	23099.2
170.0814	19464.6
194.061	15828.1
195.0684	86956.0
197.084	203020.3
223.0639	1904.5
251.0945	49545.2
254.0579	27945.7
261.0784	3369.0
279.0896	1086749.6
297.1001	108687.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578771
PEPMASS=297.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130203 OCP_297.1002_16.5|N-succinyl-o-Chloropiperarzine|4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CCC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C14H17ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)
INCHIAUX=FMKKWAHJJLLAOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578771
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578771
SCANS=325
55.0179	12509.3
55.0543	2867.9
56.0496	3490.0
70.0651	9962.3
73.0284	19642.1
85.0284	21737.0
98.0601	60230.7
101.0234	72267.8
118.0653	3268.1
119.0729	14956.1
124.0757	25817.9
126.0549	176134.0
138.0105	6648.5
140.0262	18288.5
154.0419	102281.9
166.0417	10281.7
167.0366	2027.6
170.0812	19601.5
178.0418	2789.8
180.0573	6951.2
181.0531	22093.7
194.0607	47475.8
195.0685	240604.6
197.084	207680.0
208.0526	47602.7
209.0831	1643.7
220.0762	8171.4
221.0845	2430.8
223.0633	27088.0
251.0947	110533.8
254.0573	16369.5
261.0778	2645.5
279.0896	264822.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578772
PEPMASS=297.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130204 OCP_297.1002_16.5|N-succinyl-o-Chloropiperarzine|4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CCC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C14H17ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)
INCHIAUX=FMKKWAHJJLLAOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578772
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578772
SCANS=326
55.018	32958.9
55.0543	7435.6
56.0496	14564.4
67.0542	1603.5
68.0495	2550.0
70.0288	12487.0
70.0651	19629.0
73.0284	52068.7
79.0543	1697.6
82.0649	6348.1
85.0285	21642.0
91.0539	1977.5
95.0493	1678.4
98.0601	63848.7
101.0234	49878.6
117.0568	2443.5
118.0653	17765.7
119.073	47652.7
124.0758	22497.7
126.055	77846.9
132.0803	1666.1
138.0107	19653.0
140.0261	31515.9
144.0813	1785.7
154.0419	216851.3
160.0999	2930.8
166.0418	33799.1
167.0371	12197.2
170.0813	8419.9
178.0419	9474.7
181.0529	29733.0
194.0608	29418.5
195.0685	95040.4
197.0841	108064.5
208.0524	39707.6
209.0829	1746.5
220.0759	9661.0
221.0843	6453.4
223.0633	38653.1
251.0944	27516.1
279.0894	16874.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578773
PEPMASS=297.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130205 OCP_297.1002_16.5|N-succinyl-o-Chloropiperarzine|4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CCC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C14H17ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)
INCHIAUX=FMKKWAHJJLLAOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578773
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578773
SCANS=327
55.018	47980.3
55.0543	7079.9
56.0496	14893.6
68.0495	3097.5
70.0288	25777.0
70.0651	20290.9
73.0284	62887.2
82.065	3121.2
85.0284	8381.2
91.0541	9828.1
92.0619	2543.4
98.0601	22350.9
101.0233	22768.3
117.0572	9502.9
118.0652	70006.3
119.073	101852.0
124.0755	9314.6
126.055	15817.1
130.0651	2480.4
132.0809	3017.7
138.0104	48733.7
139.0057	8201.0
140.0261	27628.8
143.0729	3488.8
144.0807	5774.7
152.0259	2824.0
154.0419	211403.2
160.0995	2114.9
166.0418	30933.0
167.0375	11774.3
178.0426	10132.2
180.0573	2636.6
181.0528	27448.7
194.0601	12994.2
195.068	17976.0
197.0839	27883.0
220.076	2927.5
223.0635	14702.3
251.0955	1602.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578774
PEPMASS=297.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130206 OCP_297.1002_16.5|N-succinyl-o-Chloropiperarzine|4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CCC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C14H17ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)
INCHIAUX=FMKKWAHJJLLAOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578774
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578774
SCANS=328
55.018	46463.4
55.0543	2884.6
56.0497	14818.8
67.0542	2154.4
68.0494	1840.8
70.0288	22763.7
70.065	9858.4
73.0284	41719.0
79.0546	2618.7
85.0281	1272.7
91.0541	20857.6
92.0621	3410.6
95.0491	3418.6
98.06	6538.5
101.0235	11810.5
117.0573	14714.9
118.0651	132904.2
119.073	102072.4
126.0552	1521.8
130.0652	5895.2
132.0809	2871.1
138.0105	48732.5
139.0058	14812.0
140.0262	21224.9
143.0729	3379.9
144.0808	2233.7
152.0261	2444.4
154.0419	110781.0
166.0417	9024.1
167.0367	2865.2
181.0525	9981.9
194.0607	2350.0
195.0683	2548.3
197.0845	2930.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578775
PEPMASS=295.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130301 OCP_295.0845_17.0|N-fumaryl-o-Chloropiperarzine|(E)-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)\C=C\C(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C14H15ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+
INCHIAUX=AXXAWJZEEQXNHQ-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578775
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578775
SCANS=329
122.06	8640.7
140.0707	2200.4
142.0499	1735.1
168.0656	45007.5
197.0839	6009.0
252.0422	77720.6
295.0844	687754.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578776
PEPMASS=295.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130302 OCP_295.0845_17.0|N-fumaryl-o-Chloropiperarzine|(E)-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)\C=C\C(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C14H15ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+
INCHIAUX=AXXAWJZEEQXNHQ-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578776
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578776
SCANS=330
70.065	1272.4
99.0075	13396.2
119.073	1453.9
122.0601	91614.9
140.0706	43962.2
142.0502	15670.9
150.055	11751.4
154.042	28776.1
168.0655	121202.1
195.0681	9895.0
197.0841	40692.7
252.0423	254418.6
295.0844	156430.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578777
PEPMASS=295.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130303 OCP_295.0845_17.0|N-fumaryl-o-Chloropiperarzine|(E)-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)\C=C\C(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C14H15ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+
INCHIAUX=AXXAWJZEEQXNHQ-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578777
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578777
SCANS=331
53.0023	9199.1
70.0652	2295.5
71.0126	3390.9
94.065	2723.6
96.0443	6608.4
98.0601	2080.0
99.0078	62403.5
118.0652	5966.2
119.0732	20412.8
122.06	189436.9
132.0681	2661.0
140.0706	44632.1
142.0499	15358.8
150.0551	26058.7
154.0419	107183.0
161.1071	5242.8
168.0656	33978.6
195.0686	7754.6
197.084	35313.6
252.0423	132018.5
295.0839	2310.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578778
PEPMASS=295.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130304 OCP_295.0845_17.0|N-fumaryl-o-Chloropiperarzine|(E)-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)\C=C\C(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C14H15ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+
INCHIAUX=AXXAWJZEEQXNHQ-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578778
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578778
SCANS=332
53.0024	27717.2
56.0496	1309.4
70.0652	3180.5
71.0127	12232.1
78.0341	1480.7
80.0496	1687.9
91.0543	1704.1
94.0652	7306.4
96.0445	12829.1
98.0598	1638.4
99.0077	92296.1
118.0651	22876.2
119.073	37082.2
122.06	171339.7
132.068	1772.5
140.0258	3009.8
142.0496	2867.7
150.0551	21461.8
154.0418	135688.3
161.1071	3082.8
168.0653	1744.3
195.0687	2228.6
252.0413	16996.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578779
PEPMASS=295.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130305 OCP_295.0845_17.0|N-fumaryl-o-Chloropiperarzine|(E)-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)\C=C\C(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C14H15ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+
INCHIAUX=AXXAWJZEEQXNHQ-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578779
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578779
SCANS=333
53.0024	51918.8
56.0494	2402.7
70.0648	2715.5
71.0128	15684.2
80.0495	2370.3
91.0542	14258.3
92.062	1938.5
94.065	9075.4
96.0444	23990.7
99.0077	54183.7
104.0493	3044.1
117.0569	2022.2
118.0652	53708.6
119.073	52396.5
122.06	118809.9
132.068	3119.8
138.0101	5541.8
150.0547	6966.1
154.0419	85553.4
161.1071	2613.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578780
PEPMASS=295.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130306 OCP_295.0845_17.0|N-fumaryl-o-Chloropiperarzine|(E)-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)\C=C\C(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C14H15ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+
INCHIAUX=AXXAWJZEEQXNHQ-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578780
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578780
SCANS=334
53.0024	48924.8
71.0128	17384.6
78.0337	3151.2
80.0492	2011.6
91.0542	18963.5
92.0621	2669.3
94.065	8457.5
96.0444	24665.0
99.0076	22306.0
104.0495	6035.9
117.0572	6101.0
118.0652	78730.1
119.073	37736.9
122.06	65129.2
132.0679	1982.1
138.0103	3388.6
140.0259	1760.0
154.0418	49896.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578781
PEPMASS=225.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130401 OCP_225.0789_16.6|N-formyl-o-Chloropiperarzine|4-(3-chlorophenyl)piperazine-1-carbaldehyde [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc1cccc(c1)N1CCN(CC1)C=O
INCHI=InChI=1S/C11H13ClN2O/c12-10-2-1-3-11(8-10)14-6-4-13(9-15)5-7-14/h1-3,8-9H,4-7H2
INCHIAUX=IGIBHEMNRYAZQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578781
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578781
SCANS=335
154.0417	2488.2
197.0841	165964.2
225.0786	103715.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578782
PEPMASS=225.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130402 OCP_225.0789_16.6|N-formyl-o-Chloropiperarzine|4-(3-chlorophenyl)piperazine-1-carbaldehyde [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc1cccc(c1)N1CCN(CC1)C=O
INCHI=InChI=1S/C11H13ClN2O/c12-10-2-1-3-11(8-10)14-6-4-13(9-15)5-7-14/h1-3,8-9H,4-7H2
INCHIAUX=IGIBHEMNRYAZQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578782
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578782
SCANS=336
98.06	3102.5
123.0799	1545.3
154.042	18314.7
197.084	206578.0
225.0782	34078.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578783
PEPMASS=225.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130403 OCP_225.0789_16.6|N-formyl-o-Chloropiperarzine|4-(3-chlorophenyl)piperazine-1-carbaldehyde [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc1cccc(c1)N1CCN(CC1)C=O
INCHI=InChI=1S/C11H13ClN2O/c12-10-2-1-3-11(8-10)14-6-4-13(9-15)5-7-14/h1-3,8-9H,4-7H2
INCHIAUX=IGIBHEMNRYAZQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578783
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578783
SCANS=337
70.0652	4820.4
98.0601	10827.1
118.0651	2839.1
119.0731	10097.7
123.0807	1817.2
133.101	2197.6
154.0418	81224.0
195.0691	2199.1
197.084	117901.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578784
PEPMASS=225.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130404 OCP_225.0789_16.6|N-formyl-o-Chloropiperarzine|4-(3-chlorophenyl)piperazine-1-carbaldehyde [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc1cccc(c1)N1CCN(CC1)C=O
INCHI=InChI=1S/C11H13ClN2O/c12-10-2-1-3-11(8-10)14-6-4-13(9-15)5-7-14/h1-3,8-9H,4-7H2
INCHIAUX=IGIBHEMNRYAZQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578784
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578784
SCANS=338
70.0651	7177.1
79.0541	1249.0
81.0697	1421.7
91.054	1624.0
98.0599	6879.5
105.0702	1476.8
118.0652	14461.9
119.073	33131.6
133.1013	1620.8
154.0419	103840.1
195.0682	2521.7
197.084	31432.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578785
PEPMASS=225.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130405 OCP_225.0789_16.6|N-formyl-o-Chloropiperarzine|4-(3-chlorophenyl)piperazine-1-carbaldehyde [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc1cccc(c1)N1CCN(CC1)C=O
INCHI=InChI=1S/C11H13ClN2O/c12-10-2-1-3-11(8-10)14-6-4-13(9-15)5-7-14/h1-3,8-9H,4-7H2
INCHIAUX=IGIBHEMNRYAZQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578785
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578785
SCANS=339
67.0542	1495.0
70.0651	2502.3
79.0541	2097.6
81.07	4855.6
91.0541	9632.0
98.0599	3027.0
105.0701	2881.3
117.0572	2420.6
118.0651	43125.0
119.0731	45541.3
140.026	2702.4
154.0419	68221.8
197.084	5448.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578786
PEPMASS=225.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130406 OCP_225.0789_16.6|N-formyl-o-Chloropiperarzine|4-(3-chlorophenyl)piperazine-1-carbaldehyde [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc1cccc(c1)N1CCN(CC1)C=O
INCHI=InChI=1S/C11H13ClN2O/c12-10-2-1-3-11(8-10)14-6-4-13(9-15)5-7-14/h1-3,8-9H,4-7H2
INCHIAUX=IGIBHEMNRYAZQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578786
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578786
SCANS=340
67.0544	2530.6
70.0651	1924.7
79.0544	1792.8
91.0542	15954.6
98.0603	1592.7
117.0573	5139.3
118.0652	64470.4
119.0729	31481.4
140.0262	5138.8
154.0419	24669.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578787
PEPMASS=283.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130601 OCP_283.0845_16.2|N-malonyl-o-Chloropiperarzine|3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C13H15ClN2O3/c14-10-3-1-2-4-11(10)15-5-7-16(8-6-15)12(17)9-13(18)19/h1-4H,5-9H2,(H,18,19)
INCHIAUX=XHCNVUPFYLKTEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578787
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578787
SCANS=341
196.0523	2771.4
197.084	145442.7
223.0629	6260.6
239.0948	23002.8
265.0734	2337.1
283.0844	60328.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578788
PEPMASS=283.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130602 OCP_283.0845_16.2|N-malonyl-o-Chloropiperarzine|3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C13H15ClN2O3/c14-10-3-1-2-4-11(10)15-5-7-16(8-6-15)12(17)9-13(18)19/h1-4H,5-9H2,(H,18,19)
INCHIAUX=XHCNVUPFYLKTEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578788
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578788
SCANS=342
112.0756	6741.9
196.0523	7637.5
197.084	181907.2
223.0638	25496.1
239.0939	9219.0
265.0745	2648.4
283.0842	1924.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578789
PEPMASS=283.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130603 OCP_283.0845_16.2|N-malonyl-o-Chloropiperarzine|3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C13H15ClN2O3/c14-10-3-1-2-4-11(10)15-5-7-16(8-6-15)12(17)9-13(18)19/h1-4H,5-9H2,(H,18,19)
INCHIAUX=XHCNVUPFYLKTEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578789
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578789
SCANS=343
70.0649	2416.6
112.0756	6420.3
119.0731	2356.7
154.0418	37803.6
181.0521	1849.2
194.0605	1853.2
196.0528	5802.4
197.0841	126975.8
223.0633	38138.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578790
PEPMASS=283.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130604 OCP_283.0845_16.2|N-malonyl-o-Chloropiperarzine|3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C13H15ClN2O3/c14-10-3-1-2-4-11(10)15-5-7-16(8-6-15)12(17)9-13(18)19/h1-4H,5-9H2,(H,18,19)
INCHIAUX=XHCNVUPFYLKTEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578790
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578790
SCANS=344
70.0287	3136.6
70.0651	3140.7
112.0756	5343.9
118.0648	3197.0
119.073	14646.6
154.0418	72209.9
181.0523	8081.7
194.0603	5575.0
197.084	45835.6
223.0637	11523.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578791
PEPMASS=283.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130605 OCP_283.0845_16.2|N-malonyl-o-Chloropiperarzine|3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C13H15ClN2O3/c14-10-3-1-2-4-11(10)15-5-7-16(8-6-15)12(17)9-13(18)19/h1-4H,5-9H2,(H,18,19)
INCHIAUX=XHCNVUPFYLKTEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578791
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578791
SCANS=345
70.0288	7101.5
70.0651	3102.5
118.0652	16512.7
119.073	27806.1
138.0105	3110.9
140.0257	1830.0
154.0419	62974.0
181.0523	2760.8
197.0839	9889.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578792
PEPMASS=283.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130606 OCP_283.0845_16.2|N-malonyl-o-Chloropiperarzine|3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CC(=O)N1CCN(CC1)c1ccccc1Cl
INCHI=InChI=1S/C13H15ClN2O3/c14-10-3-1-2-4-11(10)15-5-7-16(8-6-15)12(17)9-13(18)19/h1-4H,5-9H2,(H,18,19)
INCHIAUX=XHCNVUPFYLKTEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578792
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578792
SCANS=346
70.0287	7906.7
70.0649	2088.3
118.065	33708.7
119.073	25980.7
138.0105	5724.3
140.0258	1861.7
154.0418	25622.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578796
PEPMASS=186.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130704 OCP_186.0317_15.9|D-(2-Chlorophenyl)glycine|2-(2-chloroanilino)acetic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CNc1ccccc1Cl
INCHI=InChI=1S/C8H8ClNO2/c9-6-3-1-2-4-7(6)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
INCHIAUX=NSDVLRONTCKCPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578796
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578796
SCANS=350
95.0488	1352.3
105.0449	1144.6
127.0182	4606.0
140.0262	82250.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578797
PEPMASS=186.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130705 OCP_186.0317_15.9|D-(2-Chlorophenyl)glycine|2-(2-chloroanilino)acetic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CNc1ccccc1Cl
INCHI=InChI=1S/C8H8ClNO2/c9-6-3-1-2-4-7(6)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
INCHIAUX=NSDVLRONTCKCPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578797
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578797
SCANS=351
95.0493	10535.4
104.0496	1290.4
105.045	1930.0
105.0569	1523.6
127.018	5559.7
140.0261	55876.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578798
PEPMASS=186.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130706 OCP_186.0317_15.9|D-(2-Chlorophenyl)glycine|2-(2-chloroanilino)acetic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CNc1ccccc1Cl
INCHI=InChI=1S/C8H8ClNO2/c9-6-3-1-2-4-7(6)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
INCHIAUX=NSDVLRONTCKCPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578798
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578798
SCANS=352
95.0492	15532.3
104.0493	4880.5
105.0447	10910.2
105.0571	2338.3
127.0181	6546.9
140.0261	29911.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578799
PEPMASS=211.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130801 OCP_211.0633_15.3|1-(2-Chlorophenyl)piperazin-2-one|1-(2-chlorophenyl)piperazin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578799
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578799
SCANS=353
72.0444	20615.9
105.07	1359.1
123.08	1974.8
140.0261	22174.6
154.0417	6887.4
182.0367	2459.4
183.0684	38862.0
211.0634	159000.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578800
PEPMASS=211.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130802 OCP_211.0633_15.3|1-(2-Chlorophenyl)piperazin-2-one|1-(2-chlorophenyl)piperazin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578800
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578800
SCANS=354
72.0444	27287.7
95.0856	2054.3
107.0856	1890.0
123.0803	1862.2
140.0261	38538.3
154.0419	9882.8
182.037	6296.6
183.0685	35965.7
211.0634	98220.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578801
PEPMASS=211.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130803 OCP_211.0633_15.3|1-(2-Chlorophenyl)piperazin-2-one|1-(2-chlorophenyl)piperazin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578801
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578801
SCANS=355
67.0543	1154.8
72.0444	36956.3
81.0699	1678.7
91.0545	1663.4
93.0701	1933.5
95.0856	2810.1
105.0696	1398.9
107.0858	1938.3
109.0644	1646.7
119.0728	2854.6
123.0804	1395.2
138.0103	1112.6
140.0262	74708.3
154.0417	17760.2
182.0367	11930.9
183.0685	9187.6
211.0634	17297.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578802
PEPMASS=211.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130804 OCP_211.0633_15.3|1-(2-Chlorophenyl)piperazin-2-one|1-(2-chlorophenyl)piperazin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578802
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578802
SCANS=356
72.0443	24322.4
79.0543	1109.9
81.07	2415.4
91.0541	1706.9
95.0854	1920.7
105.07	1700.0
107.0852	1565.7
117.0575	1557.2
118.0652	2262.0
119.0729	7572.2
125.0153	1407.3
138.0103	2350.0
140.0261	69692.0
154.0419	22859.0
182.0364	5472.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578803
PEPMASS=211.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130805 OCP_211.0633_15.3|1-(2-Chlorophenyl)piperazin-2-one|1-(2-chlorophenyl)piperazin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578803
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578803
SCANS=357
72.0445	11288.5
79.054	1285.6
81.07	5051.6
91.0543	2752.9
93.0698	1803.7
95.0491	4733.2
95.0853	1978.8
105.0448	1242.9
107.0853	1654.4
109.0645	1411.5
118.0653	14011.3
119.073	10861.1
123.0805	1465.4
125.015	2192.8
138.0106	2493.0
140.0262	49719.1
154.0417	13523.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578804
PEPMASS=211.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET130806 OCP_211.0633_15.3|1-(2-Chlorophenyl)piperazin-2-one|1-(2-chlorophenyl)piperazin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578804
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578804
SCANS=358
67.0544	2914.0
72.0444	5960.4
79.0543	2839.3
81.07	2259.7
91.0542	6761.6
95.0492	8355.0
95.0858	1377.1
105.0449	2744.7
105.0699	1879.3
117.0569	1800.9
118.0652	20090.4
119.073	8475.7
125.0151	4645.0
140.0262	34544.6
154.0419	6403.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578805
PEPMASS=213.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET131002 OCP_213.0790_13.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578805
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578805
SCANS=359
53.0386	1191.1
55.0544	6480.0
57.0699	2442.2
59.049	1163.1
65.0386	2367.9
67.0544	12318.3
69.0699	5836.8
70.0652	2684.1
79.0543	15879.5
81.0699	7581.5
83.0491	2993.2
83.0855	2319.7
85.0286	1540.9
88.0757	13095.8
91.0543	21808.7
93.0699	13896.6
95.0491	11786.3
95.0857	2428.4
97.0075	1898.1
97.0287	1563.7
97.0647	4975.5
105.0696	6113.1
107.0854	12603.0
109.0649	8546.2
111.0441	2497.3
111.08	2741.5
118.0647	2334.0
119.073	1953.7
121.0647	1667.1
123.08	2774.9
128.0618	1425.6
132.0679	6449.3
135.0803	1917.2
137.059	1745.4
138.0102	5206.2
154.0418	134208.9
161.1075	9706.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578806
PEPMASS=211.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET131201 OCP_211.0633_14.3|4-(2-chlorophenyl)piperazin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578806
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578806
SCANS=360
95.0493	1244.0
95.0856	2557.5
99.044	1488.2
109.0651	1932.5
119.085	1082.3
123.0809	1396.6
135.0806	1870.7
151.0759	1949.5
193.0524	2782.4
211.0632	9348.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578807
PEPMASS=211.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET131202 OCP_211.0633_14.3|4-(2-chlorophenyl)piperazin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578807
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578807
SCANS=361
93.0697	1631.8
95.0494	1249.7
99.044	1709.4
105.0697	1328.0
107.0854	2132.8
109.0644	1921.3
111.0801	1209.6
123.0809	1498.1
135.0804	1488.0
151.075	1893.7
166.0426	1255.5
193.0522	6339.8
211.0629	6388.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578808
PEPMASS=211.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET131203 OCP_211.0633_14.3|4-(2-chlorophenyl)piperazin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578808
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578808
SCANS=362
67.0542	2212.3
71.0491	1320.6
81.07	2440.7
83.0492	1118.3
91.0541	2359.6
93.0699	2024.4
95.0491	2123.6
95.0857	2309.8
105.0697	2300.8
107.0853	2614.2
109.0649	4264.6
111.0806	1803.9
119.086	1194.1
123.0806	4494.5
166.0416	2508.4
193.053	4529.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578809
PEPMASS=211.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET131204 OCP_211.0633_14.3|4-(2-chlorophenyl)piperazin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578809
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578809
SCANS=363
67.0541	2911.5
71.0491	1649.3
79.0543	4807.1
81.0697	5489.5
91.0541	5050.1
93.0697	1727.2
95.0491	2539.4
95.0856	4667.6
105.0697	1579.6
107.086	4182.4
109.0647	4450.6
119.0855	2067.9
138.0104	2872.9
193.0524	1854.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578810
PEPMASS=211.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET131205 OCP_211.0633_14.3|4-(2-chlorophenyl)piperazin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578810
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578810
SCANS=364
67.0542	6028.1
79.0542	5996.6
81.0698	5380.9
83.0493	1903.1
91.0542	5259.6
93.0697	1935.2
95.049	2178.0
95.0856	1212.0
105.0697	2534.1
107.0855	2032.9
109.0649	1839.0
138.0106	5497.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578811
PEPMASS=211.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET131206 OCP_211.0633_14.3|4-(2-chlorophenyl)piperazin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578811
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578811
SCANS=365
67.0542	2649.4
79.0541	7035.2
81.0699	2220.9
83.049	1361.2
91.0539	7437.0
95.0489	2755.9
105.0698	2161.6
138.0106	2341.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578812
PEPMASS=160.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140001 PAR_160.1122_8.5|Pargyline|N-benzyl-N-methylprop-2-yn-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CC#C)CC1=CC=CC=C1
INCHI=InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
INCHIAUX=DPWPWRLQFGFJFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578812
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578812
SCANS=366
63.0232	274952.8
65.0389	8858260.0
68.0497	357985.5
91.0543	95007448.0
128.0622	779952.3
129.0698	163516.8
144.0812	267777.1
145.065	99155.4
155.0606	106734.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578813
PEPMASS=160.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140002 PAR_160.1122_8.5|Pargyline|N-benzyl-N-methylprop-2-yn-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CC#C)CC1=CC=CC=C1
INCHI=InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
INCHIAUX=DPWPWRLQFGFJFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578813
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578813
SCANS=367
65.0388	322913.2
68.0498	2000744.6
91.0543	80002608.0
120.0807	152332.2
128.0621	231250.8
129.07	3155928.5
131.0856	830516.4
132.0805	120807.4
145.0892	367798.6
160.1122	19359542.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578814
PEPMASS=160.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140003 PAR_160.1122_8.5|Pargyline|N-benzyl-N-methylprop-2-yn-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CC#C)CC1=CC=CC=C1
INCHI=InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
INCHIAUX=DPWPWRLQFGFJFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578814
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578814
SCANS=368
65.0388	417156.2
68.0498	2198218.2
91.0543	87574592.0
117.0702	111014.9
120.0809	210860.4
128.0624	271087.1
129.0699	3701319.2
131.0856	904529.9
144.0809	121281.0
145.089	500099.1
160.1123	21837252.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578815
PEPMASS=160.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140004 PAR_160.1122_8.5|Pargyline|N-benzyl-N-methylprop-2-yn-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CC#C)CC1=CC=CC=C1
INCHI=InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
INCHIAUX=DPWPWRLQFGFJFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578815
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578815
SCANS=369
65.0388	694120.6
68.0498	1474511.0
91.0543	99175888.0
128.0624	552328.8
129.0699	1911132.0
131.0856	418820.9
144.0814	221661.3
145.089	350646.0
160.1122	2824448.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578816
PEPMASS=160.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140005 PAR_160.1122_8.5|Pargyline|N-benzyl-N-methylprop-2-yn-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CC#C)CC1=CC=CC=C1
INCHI=InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
INCHIAUX=DPWPWRLQFGFJFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578816
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578816
SCANS=370
63.0232	139762.2
65.0389	1599920.1
68.0498	1018004.2
91.0543	105656776.0
128.0622	834229.4
129.0699	942086.1
130.0656	123033.3
144.0813	345801.0
145.065	144095.7
145.0889	167079.2
160.1127	226244.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578817
PEPMASS=176.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140101 PAR_176.1070_9.1|Pargyline N-oxide|N-benzyl-N-methylprop-2-yn-1-amine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C[N+]([O-])(CC#C)CC1=CC=CC=C1
INCHI=InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
INCHIAUX=NZCJCBZLNHDNCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578817
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578817
SCANS=371
60.0449	2853922.5
65.0388	620443.3
79.0545	646901.6
82.0655	607726.4
84.0446	1100302.6
90.0466	219666.3
91.0544	164918880.0
107.0494	873969.1
117.0701	702912.9
118.078	232556.4
129.0701	1436922.9
131.0859	432800.7
143.0732	631209.7
158.0968	838653.3
159.1048	2915512.2
176.1074	25987850.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578818
PEPMASS=176.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140102 PAR_176.1070_9.1|Pargyline N-oxide|N-benzyl-N-methylprop-2-yn-1-amine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C[N+]([O-])(CC#C)CC1=CC=CC=C1
INCHI=InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
INCHIAUX=NZCJCBZLNHDNCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578818
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578818
SCANS=372
65.0389	1653154.5
79.0545	874642.2
82.0654	755488.2
84.0447	652995.5
91.0544	208894608.0
107.0495	403509.6
115.0546	367732.0
117.07	351903.4
128.0624	245127.5
129.0699	792208.8
131.0856	271845.7
143.0736	470326.0
144.0814	434070.3
158.0968	664531.4
159.1047	857211.5
176.1072	1757237.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578819
PEPMASS=176.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140103 PAR_176.1070_9.1|Pargyline N-oxide|N-benzyl-N-methylprop-2-yn-1-amine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C[N+]([O-])(CC#C)CC1=CC=CC=C1
INCHI=InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
INCHIAUX=NZCJCBZLNHDNCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578819
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578819
SCANS=373
65.039	2496501.75
79.0544	491388.4
84.0446	273616.6
91.0544	168561104.0
115.0543	261144.9
117.0702	207321.8
128.0625	310107.4
129.07	404103.1
143.0735	323011.5
158.0966	460062.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578820
PEPMASS=176.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140104 PAR_176.1070_9.1|Pargyline N-oxide|N-benzyl-N-methylprop-2-yn-1-amine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C[N+]([O-])(CC#C)CC1=CC=CC=C1
INCHI=InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
INCHIAUX=NZCJCBZLNHDNCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578820
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578820
SCANS=374
65.039	6678363.0
79.0546	567852.6
82.0655	433621.8
91.0544	180434064.0
115.0547	384787.5
117.0701	203203.4
128.0624	341769.2
143.0736	256665.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578821
PEPMASS=176.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140105 PAR_176.1070_9.1|Pargyline N-oxide|N-benzyl-N-methylprop-2-yn-1-amine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C[N+]([O-])(CC#C)CC1=CC=CC=C1
INCHI=InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
INCHIAUX=NZCJCBZLNHDNCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578821
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578821
SCANS=375
65.039	16377211.0
79.0545	346303.6
82.0654	357844.4
89.0386	189793.5
91.0544	160623264.0
95.0492	223034.6
115.0548	398916.9
128.0626	377981.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578822
PEPMASS=174.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140201 PAR_174.09141_15.0|Pargyline formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=CN(CC#C)CC1=CC=CC=C1
INCHI=InChI=1S/C11H11NO/c1-2-8-12(10-13)9-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2
INCHIAUX=MOSRXMRJDACECK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578822
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578822
SCANS=376
65.0387	2201.5
68.0496	4938.7
91.0543	675704.9
95.0854	1583.6
96.0446	15399.9
96.089	12679.5
104.0498	1394.6
128.0622	4776.5
129.0701	56835.6
174.0915	51841.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578823
PEPMASS=174.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140202 PAR_174.09141_15.0|Pargyline formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=CN(CC#C)CC1=CC=CC=C1
INCHI=InChI=1S/C11H11NO/c1-2-8-12(10-13)9-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2
INCHIAUX=MOSRXMRJDACECK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578823
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578823
SCANS=377
65.0387	2863.0
68.0496	6648.8
91.0543	697734.1
95.0857	5242.7
96.0444	16075.1
96.0889	17599.2
104.0492	1579.0
128.0622	5196.0
129.07	60328.1
174.0915	49022.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578824
PEPMASS=174.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140203 PAR_174.09141_15.0|Pargyline formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=CN(CC#C)CC1=CC=CC=C1
INCHI=InChI=1S/C11H11NO/c1-2-8-12(10-13)9-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2
INCHIAUX=MOSRXMRJDACECK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578824
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578824
SCANS=378
65.0387	4833.2
67.0544	1727.3
68.0496	5305.9
91.0543	783903.4
95.0857	2416.9
96.0446	1917.9
96.089	14751.7
104.05	1778.5
128.0619	12536.1
129.0699	27083.7
174.0908	2309.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578825
PEPMASS=174.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140204 PAR_174.09141_15.0|Pargyline formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=CN(CC#C)CC1=CC=CC=C1
INCHI=InChI=1S/C11H11NO/c1-2-8-12(10-13)9-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2
INCHIAUX=MOSRXMRJDACECK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578825
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578825
SCANS=379
65.0387	8651.3
67.0545	2160.1
68.0498	1250.0
91.0543	756789.4
95.0858	4553.5
128.0621	17313.6
129.0701	11024.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578826
PEPMASS=174.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140205 PAR_174.09141_15.0|Pargyline formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=CN(CC#C)CC1=CC=CC=C1
INCHI=InChI=1S/C11H11NO/c1-2-8-12(10-13)9-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2
INCHIAUX=MOSRXMRJDACECK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578826
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578826
SCANS=380
65.0387	29152.0
67.0542	4947.4
91.0543	760782.4
96.0889	4902.6
128.0622	18834.7
129.0703	2295.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578827
PEPMASS=174.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140206 PAR_174.09141_15.0|Pargyline formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=CN(CC#C)CC1=CC=CC=C1
INCHI=InChI=1S/C11H11NO/c1-2-8-12(10-13)9-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2
INCHIAUX=MOSRXMRJDACECK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578827
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578827
SCANS=381
65.0387	78610.9
67.0544	2407.9
91.0543	681995.3
96.0889	1275.1
128.0623	16950.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578828
PEPMASS=146.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140301 PAR_146.0966_8.3|N-propargylbenzylamine|N-benzylprop-2-yn-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C#CCNCC1=CC=CC=C1
INCHI=InChI=1S/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2
INCHIAUX=LDYBFSGEBHSTOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578828
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578828
SCANS=382
65.0387	1688.3
72.0811	1024.2
86.0599	2450.4
91.0543	678140.3
100.0758	5643.1
118.0652	4848.1
128.0621	6923.7
129.0699	52817.5
146.0968	35136.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578829
PEPMASS=146.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140302 PAR_146.0966_8.3|N-propargylbenzylamine|N-benzylprop-2-yn-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C#CCNCC1=CC=CC=C1
INCHI=InChI=1S/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2
INCHIAUX=LDYBFSGEBHSTOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578829
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578829
SCANS=383
58.0652	1080.1
65.0387	1616.2
72.0807	4065.1
86.0601	5252.3
91.0543	709043.8
100.0758	15799.3
118.0653	2520.7
129.0699	51350.9
146.0966	35263.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578830
PEPMASS=146.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140303 PAR_146.0966_8.3|N-propargylbenzylamine|N-benzylprop-2-yn-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C#CCNCC1=CC=CC=C1
INCHI=InChI=1S/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2
INCHIAUX=LDYBFSGEBHSTOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578830
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578830
SCANS=384
65.0387	4967.2
72.0809	1529.5
86.0602	2779.2
91.0543	681087.9
100.0756	8216.8
118.065	7749.5
128.0622	10839.4
129.07	34840.7
145.0654	1517.0
146.0966	10787.5
155.0608	1584.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578831
PEPMASS=146.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140304 PAR_146.0966_8.3|N-propargylbenzylamine|N-benzylprop-2-yn-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C#CCNCC1=CC=CC=C1
INCHI=InChI=1S/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2
INCHIAUX=LDYBFSGEBHSTOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578831
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578831
SCANS=385
55.0544	1610.8
58.0652	1266.6
65.0386	10548.5
72.0807	1496.3
86.0602	5131.9
91.0543	667402.2
100.0759	6712.6
103.054	1343.5
118.0652	5922.8
128.05	1730.1
128.0622	19661.5
129.0701	22294.1
145.0652	1609.8
155.0607	2482.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578832
PEPMASS=146.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140305 PAR_146.0966_8.3|N-propargylbenzylamine|N-benzylprop-2-yn-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C#CCNCC1=CC=CC=C1
INCHI=InChI=1S/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2
INCHIAUX=LDYBFSGEBHSTOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578832
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578832
SCANS=386
65.0387	24317.1
69.0699	1198.2
72.0444	1715.3
72.0809	1484.5
82.0655	1822.9
86.0602	2691.5
91.0543	630680.6
100.0756	1489.9
103.0541	1563.5
117.0573	1474.6
118.0653	4517.0
128.0498	2779.5
128.0623	20884.9
129.0699	11509.5
145.0652	1268.9
155.0609	4807.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578833
PEPMASS=146.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140306 PAR_146.0966_8.3|N-propargylbenzylamine|N-benzylprop-2-yn-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C#CCNCC1=CC=CC=C1
INCHI=InChI=1S/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2
INCHIAUX=LDYBFSGEBHSTOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578833
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578833
SCANS=387
55.0545	1907.3
58.0652	1936.4
65.0387	72109.6
69.0696	1288.8
72.0446	1778.0
72.0809	4665.4
82.0653	8299.7
86.0601	7399.8
91.0543	613867.3
100.0755	8032.2
117.0572	1629.6
118.0651	1751.7
128.0623	26357.9
129.0701	4614.9
155.0608	5431.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578838
PEPMASS=162.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET140405 PAR_162.0915_14.7|N-benzyl-N-prop-2-ynylhydroxylamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578838
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578838
SCANS=392
65.0387	1177.7
84.0443	1566.0
91.0543	34995.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578840
PEPMASS=241.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET150001 PHE_241.1699_9.7|Pheniramine|N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)CCC(c1ccccc1)c1ccccn1
INCHI=InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
INCHIAUX=IJHNSHDBIRRJRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578840
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578840
SCANS=394
168.0805	205038.0
196.1122	95431496.0
241.1701	20308362.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578841
PEPMASS=241.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET150002 PHE_241.1699_9.7|Pheniramine|N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)CCC(c1ccccc1)c1ccccn1
INCHI=InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
INCHIAUX=IJHNSHDBIRRJRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578841
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578841
SCANS=395
167.0725	471199.5
168.0813	454021.0
195.1046	112508.7
196.1122	107390544.0
241.1701	2026243.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578842
PEPMASS=241.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET150003 PHE_241.1699_9.7|Pheniramine|N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)CCC(c1ccccc1)c1ccccn1
INCHI=InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
INCHIAUX=IJHNSHDBIRRJRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578842
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578842
SCANS=396
91.0543	371466.7
118.0647	516011.3
167.073	1977485.0
168.081	3411041.2
194.0968	132988.5
195.1046	182072.8
196.1123	104316808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578843
PEPMASS=241.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET150004 PHE_241.1699_9.7|Pheniramine|N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)CCC(c1ccccc1)c1ccccn1
INCHI=InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
INCHIAUX=IJHNSHDBIRRJRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578843
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578843
SCANS=397
91.0543	2171268.2
110.0601	194134.0
117.0574	339147.9
118.0651	1886055.5
119.0731	335027.5
167.0732	9960222.0
168.0809	20107052.0
180.0812	259003.3
181.0892	248774.5
194.0969	697741.2
195.105	383902.6
196.1122	73139448.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578844
PEPMASS=241.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET150005 PHE_241.1699_9.7|Pheniramine|N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)CCC(c1ccccc1)c1ccccn1
INCHI=InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
INCHIAUX=IJHNSHDBIRRJRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578844
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578844
SCANS=398
91.0543	5617378.0
94.0652	93309.7
110.0601	509503.3
115.0544	140461.3
117.0574	1371057.6
118.0652	4457072.5
119.0731	1056839.2
129.07	107073.1
166.0656	157441.6
167.0733	24168398.0
168.0809	33894344.0
180.0811	641552.6
181.0888	563936.1
194.0967	1425157.0
195.1047	506580.0
196.1123	29172994.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578845
PEPMASS=257.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET150201 PHE_257.1648_10.4|Pheniramine N-Oxide|N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C[N+](C)([O-])CCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
INCHIAUX=OBBDJQMNZLQVAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578845
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578845
SCANS=399
168.0813	267521.2
196.1124	137183824.0
257.1653	7642677.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578846
PEPMASS=257.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET150202 PHE_257.1648_10.4|Pheniramine N-Oxide|N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C[N+](C)([O-])CCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
INCHIAUX=OBBDJQMNZLQVAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578846
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578846
SCANS=400
167.0729	710906.5
168.0813	626546.0
196.1124	148729392.0
257.1636	253717.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578847
PEPMASS=257.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET150203 PHE_257.1648_10.4|Pheniramine N-Oxide|N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C[N+](C)([O-])CCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
INCHIAUX=OBBDJQMNZLQVAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578847
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578847
SCANS=401
91.0542	471577.7
118.0649	617534.4
167.0731	2805221.5
168.0811	5038841.5
196.1124	137111296.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578848
PEPMASS=257.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET150204 PHE_257.1648_10.4|Pheniramine N-Oxide|N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C[N+](C)([O-])CCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
INCHIAUX=OBBDJQMNZLQVAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578848
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578848
SCANS=402
91.0544	3044352.2
110.0599	230924.2
117.0574	526592.6
118.0652	2525853.5
119.0732	459071.6
167.0733	13020799.0
168.0811	26621306.0
180.0809	248300.9
181.0887	302561.0
194.0972	817463.4
195.105	469728.9
196.1124	94916256.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578849
PEPMASS=257.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET150205 PHE_257.1648_10.4|Pheniramine N-Oxide|N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C[N+](C)([O-])CCC(C1=CC=CC=C1)C1=NC=CC=C1
INCHI=InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
INCHIAUX=OBBDJQMNZLQVAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578849
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578849
SCANS=403
91.0544	8310387.0
103.0545	124394.2
110.0602	757836.8
115.0545	202414.6
117.0575	2141672.2
118.0653	6498808.0
119.0731	1573219.1
129.0705	137728.0
166.065	260416.8
167.0734	33523914.0
168.0811	48004888.0
179.0863	54786.1
180.0812	873569.6
181.0887	686625.9
194.0969	2109000.2
195.105	721181.4
196.1124	41118004.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578850
PEPMASS=260.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160001 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1
INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578850
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578850
SCANS=404
67.0544	30410.3
69.07	795810.0
84.0805	2795.3
86.0964	555906.1
130.0651	43039.4
131.0603	376561.9
132.068	2163389.0
134.0596	26288.6
143.0602	49194.6
144.068	589666.1
145.0759	297137.7
157.0764	28815.8
159.0676	31919.9
160.0629	507406.5
161.071	5083.8
172.063	85070.5
173.0706	33726.4
174.0785	84673.0
175.0863	444264.8
185.0707	18223.1
186.0783	38915.3
187.0864	121775.3
198.1146	15228.8
199.0865	21086.9
226.1103	9661.5
241.1333	11258.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578851
PEPMASS=260.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160002 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1
INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578851
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578851
SCANS=405
69.07	98829.0
86.0963	4531242.5
174.0781	6574.5
175.0863	2640817.2
176.0934	12856.6
241.1334	52199.0
243.1489	5681819.0
260.1754	3908600.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578852
PEPMASS=260.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1
INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578852
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578852
SCANS=406
69.07	452117.0
86.0963	6630666.5
160.0625	7087.8
174.0788	28233.1
175.0864	2837770.2
187.0863	144091.1
241.1333	387442.1
243.149	4606661.0
260.1756	273062.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578853
PEPMASS=260.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1
INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578853
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578853
SCANS=407
67.0544	28588.5
69.07	1282582.6
86.0963	5084400.0
131.0603	5838.8
132.068	44852.6
144.0678	18762.1
145.0757	5660.5
160.063	64677.3
174.0786	187545.2
175.0863	3178622.0
186.0785	13182.1
187.0863	593762.8
201.1017	28186.2
227.1174	15296.0
241.1332	826533.4
243.1489	1428369.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578854
PEPMASS=260.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160005 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1
INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578854
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578854
SCANS=408
67.0543	35257.4
69.07	1521969.9
84.0806	3789.1
86.0963	2656943.5
130.0647	10794.5
131.0598	20540.7
132.068	335112.3
143.0599	12493.5
144.068	129238.7
145.0759	78677.9
157.0759	14487.5
159.0677	13622.0
160.0629	371817.7
161.0703	6096.7
172.0628	26528.7
173.0709	16291.9
174.0786	377851.7
175.0864	2755731.5
185.0711	3109.4
186.0782	50938.1
187.0863	589061.6
188.0952	4536.5
198.1153	4553.2
199.0865	6400.8
201.1018	30248.1
215.1178	3405.4
226.1095	29338.4
227.1177	5893.7
241.1332	422165.5
243.149	149347.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578855
PEPMASS=275.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160101 PRI_275.1391_17.2|8-(3-carboxy-1-methylpropylamino)-6-methoxyquinoline|4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)CCC(O)=O)=C1
INCHI=InChI=1S/C15H18N2O3/c1-10(5-6-14(18)19)17-13-9-12(20-2)8-11-4-3-7-16-15(11)13/h3-4,7-10,17H,5-6H2,1-2H3,(H,18,19)
INCHIAUX=KIMKJIXTIWKABF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578855
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578855
SCANS=409
55.0544	817.1
57.0699	3531.3
60.0808	5649.6
69.0698	1257.2
83.0855	4097.3
89.0596	1614.8
101.0595	1347.9
111.0802	1345.1
175.0864	1739.3
187.0962	7606.2
257.1284	210154.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578856
PEPMASS=275.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160102 PRI_275.1391_17.2|8-(3-carboxy-1-methylpropylamino)-6-methoxyquinoline|4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)CCC(O)=O)=C1
INCHI=InChI=1S/C15H18N2O3/c1-10(5-6-14(18)19)17-13-9-12(20-2)8-11-4-3-7-16-15(11)13/h3-4,7-10,17H,5-6H2,1-2H3,(H,18,19)
INCHIAUX=KIMKJIXTIWKABF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578856
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578856
SCANS=410
55.0542	5191.0
57.0699	8525.4
60.0808	4282.7
69.0698	1946.5
71.0854	1301.6
83.049	1566.8
83.0856	7729.3
85.1012	1998.5
89.0598	1112.8
101.0598	11353.2
111.0805	4370.3
175.0866	16297.9
187.0966	1148.2
257.1284	158706.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578857
PEPMASS=275.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160103 PRI_275.1391_17.2|8-(3-carboxy-1-methylpropylamino)-6-methoxyquinoline|4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)CCC(O)=O)=C1
INCHI=InChI=1S/C15H18N2O3/c1-10(5-6-14(18)19)17-13-9-12(20-2)8-11-4-3-7-16-15(11)13/h3-4,7-10,17H,5-6H2,1-2H3,(H,18,19)
INCHIAUX=KIMKJIXTIWKABF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578857
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578857
SCANS=411
55.0542	18360.4
57.0699	11140.5
59.0492	3631.1
60.0808	5088.4
69.07	6927.5
81.0699	1049.1
83.049	11624.1
83.0854	7366.6
85.1014	1972.7
95.0854	3567.0
101.0596	11095.7
107.0856	1336.1
111.0803	1687.2
175.0866	55974.9
239.1179	7736.3
257.1284	72631.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578858
PEPMASS=275.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160104 PRI_275.1391_17.2|8-(3-carboxy-1-methylpropylamino)-6-methoxyquinoline|4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)CCC(O)=O)=C1
INCHI=InChI=1S/C15H18N2O3/c1-10(5-6-14(18)19)17-13-9-12(20-2)8-11-4-3-7-16-15(11)13/h3-4,7-10,17H,5-6H2,1-2H3,(H,18,19)
INCHIAUX=KIMKJIXTIWKABF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578858
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578858
SCANS=412
55.0542	28843.4
57.0333	1226.6
57.0699	10280.1
59.0491	3198.7
60.0806	4118.6
69.0698	4989.5
71.0856	933.4
81.0699	1194.6
83.0491	11063.0
83.0854	5090.8
95.0853	812.9
101.0597	3570.5
105.0699	983.7
107.0858	896.0
132.0679	7311.9
160.0629	7576.4
174.0787	993.7
175.0866	56813.2
239.1183	4589.4
257.1285	11684.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578859
PEPMASS=275.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160105 PRI_275.1391_17.2|8-(3-carboxy-1-methylpropylamino)-6-methoxyquinoline|4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)CCC(O)=O)=C1
INCHI=InChI=1S/C15H18N2O3/c1-10(5-6-14(18)19)17-13-9-12(20-2)8-11-4-3-7-16-15(11)13/h3-4,7-10,17H,5-6H2,1-2H3,(H,18,19)
INCHIAUX=KIMKJIXTIWKABF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578859
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578859
SCANS=413
55.0542	28679.2
57.0699	6116.5
59.049	5298.2
60.0807	4200.2
67.0542	1465.1
69.0697	4197.3
79.0542	1536.9
81.0703	989.7
83.0491	8601.2
83.0854	1487.6
91.0541	1264.5
105.0697	965.1
131.0602	1002.7
132.0682	22439.0
144.0681	3267.6
145.076	3480.8
160.0631	12792.6
174.0793	1509.9
175.0865	28010.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578860
PEPMASS=275.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160106 PRI_275.1391_17.2|8-(3-carboxy-1-methylpropylamino)-6-methoxyquinoline|4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)CCC(O)=O)=C1
INCHI=InChI=1S/C15H18N2O3/c1-10(5-6-14(18)19)17-13-9-12(20-2)8-11-4-3-7-16-15(11)13/h3-4,7-10,17H,5-6H2,1-2H3,(H,18,19)
INCHIAUX=KIMKJIXTIWKABF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578860
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578860
SCANS=414
55.0543	25485.7
57.0334	1167.9
57.0698	3339.4
59.0491	3887.4
60.0805	1408.8
67.0542	1365.9
69.0699	1522.4
79.0542	1429.7
81.0701	1728.6
83.0491	4294.9
91.0542	3132.2
105.0699	1254.4
131.0603	6589.6
132.0681	46695.0
144.0682	4258.2
145.0762	4226.4
160.063	8897.3
175.0863	7474.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578861
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160201 PRI_247.1079_16.2|2-[(6-methoxyquinolin-8-yl)amino]propanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)C(O)=O)=C1
INCHI=InChI=1S/C13H14N2O3/c1-8(13(16)17)15-11-7-10(18-2)6-9-4-3-5-14-12(9)11/h3-8,15H,1-2H3,(H,16,17)
INCHIAUX=KCYRVQQKJYMPAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578861
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578861
SCANS=415
174.0784	68272.9
175.0863	20573.2
189.0655	9284.9
201.1021	1269081.6
229.0972	56112.1
247.1075	4639977.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578862
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160202 PRI_247.1079_16.2|2-[(6-methoxyquinolin-8-yl)amino]propanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)C(O)=O)=C1
INCHI=InChI=1S/C13H14N2O3/c1-8(13(16)17)15-11-7-10(18-2)6-9-4-3-5-14-12(9)11/h3-8,15H,1-2H3,(H,16,17)
INCHIAUX=KCYRVQQKJYMPAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578862
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578862
SCANS=416
59.049	5162.9
174.0787	393006.2
175.0864	74437.3
189.0654	6034.9
201.102	4121374.0
203.1184	9657.0
205.0971	17431.1
229.0974	58581.7
247.1076	1921537.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578863
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160203 PRI_247.1079_16.2|2-[(6-methoxyquinolin-8-yl)amino]propanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)C(O)=O)=C1
INCHI=InChI=1S/C13H14N2O3/c1-8(13(16)17)15-11-7-10(18-2)6-9-4-3-5-14-12(9)11/h3-8,15H,1-2H3,(H,16,17)
INCHIAUX=KCYRVQQKJYMPAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578863
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578863
SCANS=417
59.0491	9672.3
144.0681	8169.7
145.0759	70045.4
158.0838	15601.8
160.0749	11550.7
173.0712	13012.9
174.0787	1018333.0
175.0864	129236.5
185.071	5420.7
186.0787	200943.5
190.0733	5857.8
199.0866	5776.0
201.102	4622235.5
203.1176	7786.8
205.0969	14541.6
214.0746	9949.2
229.0979	14928.3
247.1075	81534.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578864
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160204 PRI_247.1079_16.2|2-[(6-methoxyquinolin-8-yl)amino]propanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)C(O)=O)=C1
INCHI=InChI=1S/C13H14N2O3/c1-8(13(16)17)15-11-7-10(18-2)6-9-4-3-5-14-12(9)11/h3-8,15H,1-2H3,(H,16,17)
INCHIAUX=KCYRVQQKJYMPAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578864
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578864
SCANS=418
59.0491	8683.0
93.0571	5921.9
117.0571	16195.2
119.0604	5277.3
130.0652	2885.5
131.0604	14005.4
132.0679	7601.2
144.0681	114843.4
145.076	514019.5
147.0551	5663.1
157.0759	20938.2
158.0838	304913.5
159.0679	24354.7
160.0629	11585.6
160.0756	44827.2
161.0711	5948.4
169.0762	7225.4
170.084	5820.3
171.0554	18407.6
171.0918	4974.8
173.0468	4592.7
173.0709	74144.9
174.0787	896290.1
175.0865	124748.7
176.0577	5597.2
184.0759	10017.2
185.0709	32209.1
186.0787	1188529.1
189.0662	6018.4
190.0737	15556.0
199.0864	31127.4
200.0941	12416.9
201.1021	2739778.0
205.0973	5329.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578865
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160205 PRI_247.1079_16.2|2-[(6-methoxyquinolin-8-yl)amino]propanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)C(O)=O)=C1
INCHI=InChI=1S/C13H14N2O3/c1-8(13(16)17)15-11-7-10(18-2)6-9-4-3-5-14-12(9)11/h3-8,15H,1-2H3,(H,16,17)
INCHIAUX=KCYRVQQKJYMPAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578865
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578865
SCANS=419
55.0542	2083.9
57.0696	1482.9
59.049	6848.6
67.0542	1302.0
79.054	1562.9
81.07	1915.6
91.0542	5085.6
93.0573	25799.6
95.049	1698.5
103.0542	1547.9
105.0447	2494.4
105.0699	1653.2
115.0548	1313.3
116.0492	1904.0
117.0572	126009.1
118.0651	7928.7
119.0609	4177.6
120.0439	8601.0
128.0491	12086.5
129.0571	11227.5
130.0526	13572.6
130.0651	36058.2
131.0603	48606.0
131.0728	36925.4
132.0681	37446.5
133.0524	1549.4
133.0646	1637.5
134.0599	6477.5
135.0807	1310.7
141.0573	6766.4
143.0607	18920.7
144.0681	354084.4
145.076	1034556.8
146.06	4848.9
147.0555	5052.1
155.0601	12052.3
156.0443	11722.8
156.0677	4294.6
157.076	136291.5
158.0838	914928.1
159.0678	93034.8
160.04	13548.5
160.0629	27292.1
160.0757	35598.2
161.0709	6885.7
162.0424	8692.0
162.0554	4170.7
169.0756	16460.6
170.0604	4117.3
170.0839	8054.6
171.0552	57753.5
171.0916	8539.6
172.0386	1664.9
173.0472	5759.8
173.0709	88286.5
174.0554	178137.5
174.0786	373649.3
175.0865	85165.3
176.0586	6980.1
184.0629	17376.0
184.0763	7907.7
185.0709	63085.6
186.0787	1286373.4
189.0654	8924.1
199.0864	49861.0
200.0944	13462.2
201.1021	740426.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578866
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160206 PRI_247.1079_16.2|2-[(6-methoxyquinolin-8-yl)amino]propanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)C(O)=O)=C1
INCHI=InChI=1S/C13H14N2O3/c1-8(13(16)17)15-11-7-10(18-2)6-9-4-3-5-14-12(9)11/h3-8,15H,1-2H3,(H,16,17)
INCHIAUX=KCYRVQQKJYMPAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578866
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578866
SCANS=420
55.0542	2104.4
59.0491	2571.4
67.0541	2133.2
79.0542	2093.5
81.0697	1471.2
89.0387	5731.2
91.0542	10673.2
93.0572	46276.6
95.0492	1709.6
103.0541	6009.0
105.0448	2463.6
105.07	4776.1
115.0543	2204.5
116.0494	6610.1
117.0572	384617.1
118.065	33070.0
120.0443	11043.9
128.0494	76170.1
129.0572	37363.1
130.0525	51534.5
130.065	131291.8
131.0603	188415.8
131.0728	97405.0
132.0681	87290.9
133.0525	1464.9
133.0645	1836.1
134.0598	38071.7
141.057	12096.4
143.0604	95824.3
144.0681	512901.9
145.076	1176419.1
146.0596	12497.9
147.0552	6933.5
155.0603	26390.4
156.0444	16393.5
156.0676	13987.5
157.076	372843.3
158.0838	931896.6
159.0677	154193.0
160.0395	17336.9
160.0628	24531.5
160.0757	18011.6
161.0706	5332.9
162.0422	58355.6
162.055	14489.4
169.076	12495.3
170.0597	4506.0
170.0838	5463.1
171.0552	80461.7
171.0914	6823.8
172.0395	1954.8
173.0709	47916.7
174.0549	297581.3
175.0866	40609.1
176.0577	5129.1
184.063	16512.7
184.0752	2310.8
185.0709	92218.3
186.0787	576616.2
187.0863	1412.5
189.0656	6843.3
199.0866	28962.3
200.0946	6883.3
201.102	124978.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578867
PEPMASS=175.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160301 PRI_175.0866_12.2|8-Amino-6-methoxyquinoline|6-methoxyquinolin-8-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(N)=C1
INCHI=InChI=1S/C10H10N2O/c1-13-8-5-7-3-2-4-12-10(7)9(11)6-8/h2-6H,11H2,1H3
INCHIAUX=YGGTVPCTAKYCSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578867
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578867
SCANS=421
59.0492	6634.6
73.0648	7802.0
79.0415	11989.2
80.0498	2848.3
91.0542	7762.7
95.049	3415.4
103.0543	2869.3
104.0494	16892.2
105.0573	36630.2
108.0443	2660.6
111.0315	9534.9
117.057	21649.5
119.0606	2391.8
128.0496	2294.7
130.0652	12507.3
131.0604	746735.8
132.0682	2283011.8
133.0519	3033.4
134.06	10388.9
143.0602	18828.0
144.0448	11580.0
144.0682	75605.5
145.0759	15069.0
159.0555	2717.0
160.0631	156244.3
175.0865	113392.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578868
PEPMASS=302.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160401 PRI_302.1864_17.0|N-acetylprimaquine|N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(NC(C)CCCNC(C)=O)=C1
INCHI=InChI=1S/C17H23N3O2/c1-12(6-4-8-18-13(2)21)20-16-11-15(22-3)10-14-7-5-9-19-17(14)16/h5,7,9-12,20H,4,6,8H2,1-3H3,(H,18,21)
INCHIAUX=YVURERLGLAYCCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578868
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578868
SCANS=422
60.0446	45389.5
60.081	2646.3
69.0699	58240.6
70.065	1347.5
72.0444	89731.3
86.0964	393499.4
88.0759	1721.0
97.0645	2347.3
128.107	1163873.2
132.0679	2471.9
160.0631	3445.6
175.0866	896872.2
201.1016	8290.3
202.1053	14597.2
241.1339	1984.1
243.1492	24790.3
284.1723	1795.3
302.1862	185405.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578870
PEPMASS=273.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160502 PRI_273.1234_9.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578870
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578870
SCANS=424
99.0439	17347.2
175.0864	24094.6
227.1179	7233.8
237.102	23609.3
255.1124	7449.2
273.1231	3759770.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578871
PEPMASS=273.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160503 PRI_273.1234_9.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578871
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578871
SCANS=425
71.0491	95874.9
81.0334	13528.2
99.044	381215.3
174.0787	52760.3
175.0865	339571.3
194.0839	4959.8
199.0862	23472.4
200.0943	19876.8
201.1024	5894.3
211.0859	15442.9
212.0943	24484.4
213.1025	16610.6
222.0785	7325.9
227.1177	185017.5
229.1334	19424.8
230.1049	6740.9
236.0935	4985.7
237.1021	279225.5
255.1123	30395.9
258.099	5503.7
273.1232	2246998.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578872
PEPMASS=273.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160504 PRI_273.1234_9.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578872
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578872
SCANS=426
53.0386	5922.9
55.0542	4393.4
57.0335	1247.7
69.07	1379.0
71.0491	293214.9
80.0494	4584.6
81.0335	29404.5
99.044	490803.2
131.0605	4447.2
132.0682	17431.4
143.0605	1376.8
144.0681	11776.6
145.076	31318.1
157.0752	1717.8
158.0478	7712.3
158.0604	1052.4
159.068	5742.4
160.0632	30794.5
171.0919	5517.6
173.0713	5556.3
173.0843	1359.4
174.0788	96654.0
175.0866	400520.2
183.0923	5678.0
184.0634	1641.8
184.0995	11481.8
185.071	11769.7
186.0783	13463.8
186.1158	2486.3
193.0761	12425.9
194.0837	57446.3
195.0677	2299.6
195.0919	6477.5
196.0996	5861.0
197.0704	46760.2
198.0779	12880.6
199.0865	85250.4
200.0943	52983.8
201.1022	14308.5
206.0844	2273.7
207.0923	1848.6
210.0917	8276.4
211.0865	165346.5
212.0942	102394.6
213.1023	33596.7
214.1106	8198.1
222.0788	37174.9
225.1027	4930.8
227.1179	253967.2
229.1334	15383.8
230.105	29723.9
236.0942	31672.9
237.1022	238496.0
255.1128	9820.0
273.1233	342574.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578873
PEPMASS=273.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160505 PRI_273.1234_9.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578873
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578873
SCANS=427
53.0387	9112.3
55.0542	2142.7
57.0335	2154.2
69.0698	1874.9
71.0491	264764.1
79.0542	1522.5
80.0493	6269.1
81.0335	27703.6
91.0545	1615.7
99.044	183422.0
117.057	7240.4
129.0571	1139.9
130.0528	4755.9
130.0653	8873.5
131.0602	13633.4
132.0682	87706.8
134.06	1966.4
142.0523	6559.0
143.0604	2087.7
143.0724	1741.9
144.0682	42994.5
145.076	85871.8
155.0597	2447.7
156.0678	4510.1
157.076	4802.5
158.0476	14568.5
158.0599	3231.3
158.0839	2121.9
159.0679	20122.8
160.0631	56076.1
162.0424	5463.2
167.0731	7935.6
168.068	1395.9
169.0757	12739.6
170.0478	3448.0
170.0841	5640.3
171.0686	1597.4
171.0915	16020.9
173.0708	10916.3
173.084	1979.6
174.0554	42319.4
174.0786	58233.8
175.0866	171282.1
181.0761	1660.8
182.084	1168.0
183.0917	26294.7
184.0632	12679.6
184.0995	24207.2
185.0707	16833.5
185.1074	3973.9
186.0783	28424.2
186.092	3488.7
193.076	53606.9
194.0838	88646.4
195.0683	6794.3
195.0916	9900.9
196.0992	7953.8
197.0707	104057.0
198.0785	23231.7
199.0865	126603.8
200.0942	28407.1
201.1025	7276.7
205.0759	1278.3
206.084	3984.4
207.091	2210.2
210.0914	6717.0
211.0865	341528.4
212.0943	72020.4
213.1022	29968.0
214.1098	1788.9
221.071	7468.8
222.0785	29070.7
225.102	5752.6
227.1179	73613.8
230.1041	13334.2
236.0944	34100.7
237.1021	49954.3
273.1231	22654.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578874
PEPMASS=273.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160506 PRI_273.1234_9.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578874
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578874
SCANS=428
53.0385	13354.0
55.0541	4561.0
57.0334	1760.4
71.0491	157743.7
79.0546	944.7
80.0494	2321.0
81.0335	16541.9
91.0541	4998.1
99.044	56464.3
117.0572	26773.9
129.0571	12122.6
130.0525	8952.3
130.065	35536.2
131.0603	43410.8
132.0681	157579.5
134.0599	14507.7
142.0525	18264.5
143.0604	7973.9
143.0728	6706.3
144.0683	57200.9
145.076	131119.1
155.0601	10635.0
156.068	38206.5
157.076	14165.1
158.0473	12104.7
158.0601	13972.5
158.0839	4519.0
159.0679	20876.3
160.063	43144.3
162.0423	9696.2
167.0727	11841.7
168.0679	10196.5
169.076	45616.0
170.0481	3662.1
170.0835	15315.8
171.068	3343.6
171.0915	15932.1
173.0709	7074.3
173.0842	1823.9
174.0551	47760.3
174.0784	22549.2
175.0864	50852.0
181.0753	7231.6
182.0841	7059.7
183.0916	58255.8
184.0628	35227.8
184.0995	22173.0
185.0704	14568.2
185.1071	2147.6
186.0779	13468.8
186.0918	1764.9
186.1147	1238.9
193.076	109526.9
194.0837	52488.3
195.0678	4535.0
195.0916	15716.8
197.0708	133304.6
198.0787	25509.9
199.0864	114778.8
200.0946	6793.8
201.1018	1242.2
205.0755	4954.8
206.0838	1199.7
211.0865	380282.3
212.0943	20200.5
213.1024	18539.3
221.0702	12887.0
222.0782	6168.7
225.1022	1626.7
227.1175	8514.4
230.1054	1332.5
236.0942	16556.0
237.1015	5891.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578875
PEPMASS=275.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160601 PRI_275.1026_12.7|4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578875
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578875
SCANS=429
83.0494	2996.4
101.0598	30029.6
147.0559	4277.4
175.0502	121574.5
216.0655	4095.5
229.0971	4822.1
242.0694	3782.0
257.0922	99374.4
275.1026	2363024.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578876
PEPMASS=275.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160602 PRI_275.1026_12.7|4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578876
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578876
SCANS=430
55.0543	61386.6
59.0492	11541.8
83.0491	42900.3
98.0601	25866.3
101.0597	236308.3
147.0552	41983.7
160.0396	4480.5
162.0555	1730.6
174.0551	5246.3
175.0503	821007.3
176.0706	18895.2
177.0664	1693.2
202.0729	7359.5
203.0815	26019.4
212.0714	1715.5
214.0502	5686.6
215.0815	7903.8
216.0654	19773.7
229.0973	66293.2
234.076	5128.8
242.0685	33944.8
257.0921	212833.3
275.1026	879884.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578877
PEPMASS=275.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160603 PRI_275.1026_12.7|4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578877
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578877
SCANS=431
53.0386	4699.0
55.0543	272670.0
57.0697	3198.3
59.0491	50570.1
73.0648	1808.1
83.0491	127310.3
98.06	31687.9
101.0597	206264.0
147.0553	411515.2
148.0763	1821.3
158.0602	1688.0
160.0393	8000.2
161.0468	2157.9
162.0552	5780.6
174.0552	8540.2
175.0503	781379.0
176.0705	37041.3
177.0657	1030.2
184.0755	1803.9
185.0471	1405.8
186.0544	6896.5
188.0708	4598.9
201.1027	1883.5
202.0735	12383.2
203.0812	21120.6
211.0866	4877.0
212.0708	6967.4
214.0498	4948.8
214.0733	6103.9
215.0813	6214.3
216.0656	8861.3
229.0972	46810.1
242.0689	33049.0
257.0919	20693.8
275.1028	30689.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578878
PEPMASS=275.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160604 PRI_275.1026_12.7|4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578878
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578878
SCANS=432
53.0386	6644.7
55.0543	331262.7
57.0335	1717.3
57.07	1502.1
59.0491	82405.8
70.0652	1394.4
73.065	1102.5
83.0491	85260.0
98.0601	12050.2
101.0597	63464.8
111.0313	1276.5
119.0601	953.0
129.0452	1215.1
130.0652	1184.4
132.0444	4239.5
147.0553	840141.5
148.0754	2380.3
158.0602	3521.0
160.039	4386.9
161.0476	1408.0
162.0549	1734.6
174.0549	12224.8
175.0503	250500.6
176.0707	22029.2
184.0756	2013.5
185.0478	1965.1
185.0713	970.7
186.0553	10091.3
187.0503	4334.0
188.0711	1787.3
201.1026	1104.3
202.0734	7837.4
203.081	4425.8
211.0861	1947.4
212.0702	4977.9
213.0657	9073.6
214.0733	7887.5
215.0807	1109.0
229.0971	6001.5
242.0687	7406.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578879
PEPMASS=275.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160605 PRI_275.1026_12.7|4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578879
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578879
SCANS=433
53.0386	8782.3
55.0543	329594.7
59.0491	73986.3
70.0651	1365.8
73.0647	1421.9
78.034	1289.8
79.0416	13436.8
80.0494	8042.4
83.0491	36352.4
91.0543	1319.6
92.0496	4427.2
96.0442	1929.2
98.0601	6176.9
101.0598	14247.5
104.0494	4440.1
105.045	9989.6
106.0286	6251.7
110.06	4525.5
111.0314	14033.4
119.0604	15926.2
120.0446	2085.7
129.0448	17716.0
130.0285	6708.5
130.0653	4333.1
132.0445	6883.4
146.0599	1628.2
147.0553	915999.4
148.0758	3970.0
158.0604	3950.7
160.0393	1893.3
161.0474	1723.5
162.0546	1453.0
174.0547	7065.4
175.0503	51224.6
176.0711	9874.1
184.0756	1593.8
186.0541	7859.3
187.0496	9625.9
202.0742	1453.0
203.0813	993.2
213.0657	14321.0
214.0735	2045.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578880
PEPMASS=275.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET160606 PRI_275.1026_12.7|4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578880
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578880
SCANS=434
53.0387	11302.5
55.0543	244074.8
57.0335	1105.4
59.0492	64121.1
73.0649	1165.3
78.0337	6785.8
79.0416	37883.3
80.0494	40845.2
83.0491	12273.6
91.0545	2044.6
92.0494	24142.4
96.0444	13374.4
98.0603	1126.6
101.06	3721.3
104.0495	11074.7
105.0447	24471.6
106.0287	15161.4
110.06	7746.8
111.0315	49975.4
119.0604	32999.9
120.0445	8753.9
129.0447	37088.8
130.0288	12180.6
130.065	4207.7
132.044	6590.0
146.0599	1907.9
147.0553	635367.2
158.0597	2286.1
160.0393	5085.2
161.0473	1522.7
175.0505	7441.8
176.0711	1199.2
185.0703	1318.0
186.0553	2087.8
187.0506	6577.5
213.0659	7668.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578882
PEPMASS=303.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET161202 PRI_303.1340_15.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(=C1)N(C=O)C(C)CCC(O)=O
INCHI=InChI=1S/C16H18N2O4/c1-11(5-6-15(20)21)18(10-19)14-9-13(22-2)8-12-4-3-7-17-16(12)14/h3-4,7-11H,5-6H2,1-2H3,(H,20,21)
INCHIAUX=HWLCTPIUUFQVEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578882
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578882
SCANS=436
203.0812	19189.7
253.0976	3374.5
257.1519	6165.3
285.1221	5065.7
303.1338	210053.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578883
PEPMASS=303.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET161203 PRI_303.1340_15.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(=C1)N(C=O)C(C)CCC(O)=O
INCHI=InChI=1S/C16H18N2O4/c1-11(5-6-15(20)21)18(10-19)14-9-13(22-2)8-12-4-3-7-17-16(12)14/h3-4,7-11H,5-6H2,1-2H3,(H,20,21)
INCHIAUX=HWLCTPIUUFQVEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578883
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578883
SCANS=437
55.0543	6666.0
57.0697	1005.4
83.0491	5016.5
101.0596	7337.5
107.0851	811.9
157.1019	1736.5
171.0552	24909.4
203.0814	116335.7
215.081	1039.7
253.0972	5916.9
285.1234	5255.9
303.1338	49539.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578884
PEPMASS=303.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET161204 PRI_303.1340_15.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(=C1)N(C=O)C(C)CCC(O)=O
INCHI=InChI=1S/C16H18N2O4/c1-11(5-6-15(20)21)18(10-19)14-9-13(22-2)8-12-4-3-7-17-16(12)14/h3-4,7-11H,5-6H2,1-2H3,(H,20,21)
INCHIAUX=HWLCTPIUUFQVEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578884
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578884
SCANS=438
55.0542	14751.1
59.0491	3609.8
83.049	5777.8
91.0542	990.0
101.0597	1935.7
105.07	1274.7
107.0852	841.9
119.0861	901.2
129.0697	1308.6
131.0238	945.1
143.0606	1852.5
144.068	4618.0
147.0552	2088.7
157.1009	3576.3
160.0631	3644.9
171.0552	82081.3
203.0813	63558.2
215.0818	4826.2
303.1336	1852.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578885
PEPMASS=303.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET161205 PRI_303.1340_15.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(=C1)N(C=O)C(C)CCC(O)=O
INCHI=InChI=1S/C16H18N2O4/c1-11(5-6-15(20)21)18(10-19)14-9-13(22-2)8-12-4-3-7-17-16(12)14/h3-4,7-11H,5-6H2,1-2H3,(H,20,21)
INCHIAUX=HWLCTPIUUFQVEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578885
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578885
SCANS=439
55.0543	17387.5
57.0699	1541.5
59.049	2050.8
83.049	3392.2
91.0543	3507.6
105.0698	1532.4
116.0492	3201.8
128.0618	895.7
129.0701	2014.6
131.0239	3302.8
134.0599	3500.2
142.0528	1610.7
143.0603	7912.6
144.0687	1084.5
147.0556	4262.4
160.0631	10315.5
171.0552	90787.0
203.0813	15408.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578886
PEPMASS=303.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET161206 PRI_303.1340_15.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC2=CC=CN=C2C(=C1)N(C=O)C(C)CCC(O)=O
INCHI=InChI=1S/C16H18N2O4/c1-11(5-6-15(20)21)18(10-19)14-9-13(22-2)8-12-4-3-7-17-16(12)14/h3-4,7-11H,5-6H2,1-2H3,(H,20,21)
INCHIAUX=HWLCTPIUUFQVEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578886
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578886
SCANS=440
55.0543	13625.2
59.0491	3847.2
91.0542	4136.1
105.0703	1516.9
116.0492	7302.2
119.0857	1203.8
128.0622	1666.7
129.0699	3621.0
131.0239	4457.3
134.0599	9657.0
142.0526	6328.0
143.0606	6810.4
147.0551	6274.6
160.063	14162.8
171.0553	46130.3
203.0822	1793.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578887
PEPMASS=261.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET161503 PRI_261.1236_16.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578887
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578887
SCANS=441
57.0701	1134.9
67.0542	1403.3
69.0336	6327.6
69.07	2075.6
81.0699	1604.9
83.0854	1820.7
87.044	2791.8
91.0543	1881.0
93.0699	1584.5
95.0855	2582.6
97.065	1754.5
105.07	1684.8
119.0856	1407.7
132.0685	2067.9
144.0686	1992.6
145.0757	1846.8
149.0236	6863.5
160.0629	3213.6
174.0788	10665.7
175.0868	46651.1
186.0787	7339.4
201.1023	61515.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578888
PEPMASS=286.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170001 PYR_286.1915_11.5|Pyrilamine|N`-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N`-pyridin-2-ylethane-1,2-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578888
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578888
SCANS=442
65.0389	650704.1
72.081	674407.8
77.0387	980462.6
78.0465	3907962.2
91.0543	8074589.5
93.0699	691180.6
95.0492	7383891.0
96.0444	164561.4
103.0543	239427.5
105.0448	1734581.4
106.0414	1531237.0
107.0492	154761.5
119.0607	305997.2
121.0649	99036984.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578889
PEPMASS=286.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170002 PYR_286.1915_11.5|Pyrilamine|N`-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N`-pyridin-2-ylethane-1,2-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578889
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578889
SCANS=443
65.0389	1294330.5
70.0654	96172.6
72.081	583099.2
77.0388	1746728.4
78.0466	9770623.0
79.0182	204351.3
79.0543	101864.4
81.0339	156108.9
91.0543	12791635.0
93.0699	807969.3
94.065	74950.9
95.0492	12330154.0
96.0445	352368.8
103.0542	258954.7
105.0448	3092665.0
106.0414	2838633.0
107.0493	235217.3
119.0606	211847.2
121.0649	59017484.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578890
PEPMASS=286.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170003 PYR_286.1915_11.5|Pyrilamine|N`-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N`-pyridin-2-ylethane-1,2-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578890
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578890
SCANS=444
72.081	324359.3
78.0462	71920.4
119.0605	111110.5
121.0649	31753356.0
121.0754	4262992.5
164.1188	408975.1
241.1337	57650308.0
286.1916	37547092.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578891
PEPMASS=286.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170004 PYR_286.1915_11.5|Pyrilamine|N`-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N`-pyridin-2-ylethane-1,2-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578891
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578891
SCANS=445
72.081	692443.8
78.0463	280919.8
91.0542	111767.7
119.0605	552010.1
121.0649	85503936.0
164.1184	389664.6
241.1338	35972788.0
286.1917	1173802.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578892
PEPMASS=286.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170005 PYR_286.1915_11.5|Pyrilamine|N`-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N`-pyridin-2-ylethane-1,2-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578892
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578892
SCANS=446
72.081	726035.2
77.0385	176999.2
78.0464	466090.9
91.0543	625605.2
95.0492	516100.5
105.0448	129742.8
119.0607	607069.6
121.0649	113049464.0
241.1338	3572927.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578893
PEPMASS=302.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170101 PYR_302.1865_11.2|Pyrilamine N-oxide|2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]-N,N-dimethylethanamine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CCN(C)(C)=O)c2ccccn2)cc1
INCHI=InChI=1S/C17H23N3O2/c1-20(2,21)13-12-19(17-6-4-5-11-18-17)14-15-7-9-16(22-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIAUX=IQDUZGGMNVZTAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578893
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578893
SCANS=447
119.0606	4042.7
121.0644	196715.4
241.1334	3225794.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578894
PEPMASS=302.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170102 PYR_302.1865_11.2|Pyrilamine N-oxide|2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]-N,N-dimethylethanamine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CCN(C)(C)=O)c2ccccn2)cc1
INCHI=InChI=1S/C17H23N3O2/c1-20(2,21)13-12-19(17-6-4-5-11-18-17)14-15-7-9-16(22-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIAUX=IQDUZGGMNVZTAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578894
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578894
SCANS=448
78.0464	5817.1
119.0604	38309.9
121.0647	1737787.4
241.1334	2620708.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578895
PEPMASS=302.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170103 PYR_302.1865_11.2|Pyrilamine N-oxide|2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]-N,N-dimethylethanamine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CCN(C)(C)=O)c2ccccn2)cc1
INCHI=InChI=1S/C17H23N3O2/c1-20(2,21)13-12-19(17-6-4-5-11-18-17)14-15-7-9-16(22-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIAUX=IQDUZGGMNVZTAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578895
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578895
SCANS=449
78.0464	8583.1
91.054	12904.8
95.049	3683.1
119.0605	45998.2
121.0648	3521711.5
241.1335	292831.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578896
PEPMASS=302.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170104 PYR_302.1865_11.2|Pyrilamine N-oxide|2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]-N,N-dimethylethanamine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CCN(C)(C)=O)c2ccccn2)cc1
INCHI=InChI=1S/C17H23N3O2/c1-20(2,21)13-12-19(17-6-4-5-11-18-17)14-15-7-9-16(22-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIAUX=IQDUZGGMNVZTAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578896
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578896
SCANS=450
77.0386	10045.7
78.0464	25080.2
91.0543	49741.9
95.0491	24746.5
105.0447	16450.3
106.0412	13025.6
119.0605	29920.5
121.0648	3563795.2
241.1341	11605.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578897
PEPMASS=302.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170105 PYR_302.1865_11.2|Pyrilamine N-oxide|2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]-N,N-dimethylethanamine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CCN(C)(C)=O)c2ccccn2)cc1
INCHI=InChI=1S/C17H23N3O2/c1-20(2,21)13-12-19(17-6-4-5-11-18-17)14-15-7-9-16(22-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIAUX=IQDUZGGMNVZTAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578897
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578897
SCANS=451
51.023	3439.0
65.0386	11466.1
77.0384	28194.8
78.0464	66302.7
91.0542	187455.1
93.0699	19251.8
95.0491	98726.7
96.0446	6647.0
105.0447	71996.8
106.0413	32900.9
119.0603	24908.6
121.0648	3136501.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578898
PEPMASS=302.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170106 PYR_302.1865_11.2|Pyrilamine N-oxide|2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]-N,N-dimethylethanamine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CCN(C)(C)=O)c2ccccn2)cc1
INCHI=InChI=1S/C17H23N3O2/c1-20(2,21)13-12-19(17-6-4-5-11-18-17)14-15-7-9-16(22-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIAUX=IQDUZGGMNVZTAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578898
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578898
SCANS=452
50.0152	7124.4
51.0231	2971.6
53.0388	8807.7
65.0386	37421.8
67.0543	3044.5
77.0385	55010.7
78.0464	226124.9
81.0336	7909.8
91.0542	399258.0
93.0698	22985.3
95.0491	238169.2
96.0445	8699.5
103.054	9835.0
105.0447	162365.9
106.0413	82399.4
107.0493	6503.5
119.0602	19777.0
121.0648	2293148.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578899
PEPMASS=272.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170201 PYR_272.1759_11.0|N-demethylpyrilamine|N`-[(4-methoxyphenyl)methyl]-N-methyl-N`-pyridin-2-ylethane-1,2-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCCN(Cc1ccc(OC)cc1)c1ccccn1
INCHI=InChI=1S/C16H21N3O/c1-17-11-12-19(16-5-3-4-10-18-16)13-14-6-8-15(20-2)9-7-14/h3-10,17H,11-13H2,1-2H3
INCHIAUX=LWKSMQXIHQRJJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578899
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578899
SCANS=453
121.0648	119675.1
121.0757	17141.1875
241.1335	38968.6
272.1757	59960.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578900
PEPMASS=272.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170202 PYR_272.1759_11.0|N-demethylpyrilamine|N`-[(4-methoxyphenyl)methyl]-N-methyl-N`-pyridin-2-ylethane-1,2-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCCN(Cc1ccc(OC)cc1)c1ccccn1
INCHI=InChI=1S/C16H21N3O/c1-17-11-12-19(16-5-3-4-10-18-16)13-14-6-8-15(20-2)9-7-14/h3-10,17H,11-13H2,1-2H3
INCHIAUX=LWKSMQXIHQRJJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578900
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578900
SCANS=454
121.0648	242364.6
241.1335	22088.4
272.1754	1574.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578902
PEPMASS=272.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170204 PYR_272.1759_11.0|N-demethylpyrilamine|N`-[(4-methoxyphenyl)methyl]-N-methyl-N`-pyridin-2-ylethane-1,2-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCCN(Cc1ccc(OC)cc1)c1ccccn1
INCHI=InChI=1S/C16H21N3O/c1-17-11-12-19(16-5-3-4-10-18-16)13-14-6-8-15(20-2)9-7-14/h3-10,17H,11-13H2,1-2H3
INCHIAUX=LWKSMQXIHQRJJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578902
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578902
SCANS=456
91.0542	5555.6
95.0492	2420.7
105.0451	2031.7
121.0648	223138.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578903
PEPMASS=272.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170205 PYR_272.1759_11.0|N-demethylpyrilamine|N`-[(4-methoxyphenyl)methyl]-N-methyl-N`-pyridin-2-ylethane-1,2-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCCN(Cc1ccc(OC)cc1)c1ccccn1
INCHI=InChI=1S/C16H21N3O/c1-17-11-12-19(16-5-3-4-10-18-16)13-14-6-8-15(20-2)9-7-14/h3-10,17H,11-13H2,1-2H3
INCHIAUX=LWKSMQXIHQRJJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578903
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578903
SCANS=457
65.0384	1540.7
77.0385	2349.7
78.0463	10226.5
91.0543	16295.4
95.0492	10811.1
105.0446	5210.4
121.0648	197257.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578904
PEPMASS=272.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170206 PYR_272.1759_11.0|N-demethylpyrilamine|N`-[(4-methoxyphenyl)methyl]-N-methyl-N`-pyridin-2-ylethane-1,2-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCCN(Cc1ccc(OC)cc1)c1ccccn1
INCHI=InChI=1S/C16H21N3O/c1-17-11-12-19(16-5-3-4-10-18-16)13-14-6-8-15(20-2)9-7-14/h3-10,17H,11-13H2,1-2H3
INCHIAUX=LWKSMQXIHQRJJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578904
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578904
SCANS=458
65.0385	2776.8
77.0385	2843.8
78.0464	19931.2
91.0542	26438.1
95.0491	15532.6
105.045	14460.7
121.0648	113114.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578905
PEPMASS=272.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170301 PYR_272.1759_8.8|O-Desmethyl Pyrilamine|4-[[2-(dimethylamino)ethyl-pyridin-2-ylamino]methyl]phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)CCN(Cc1ccc(O)cc1)c1ccccn1
INCHI=InChI=1S/C16H21N3O/c1-18(2)11-12-19(16-5-3-4-10-17-16)13-14-6-8-15(20)9-7-14/h3-10,20H,11-13H2,1-2H3
INCHIAUX=FCFBHFOEKQWQBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578905
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578905
SCANS=459
121.0765	1937.3
166.1331	1868.6
227.118	31135.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578906
PEPMASS=272.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170302 PYR_272.1759_8.8|O-Desmethyl Pyrilamine|4-[[2-(dimethylamino)ethyl-pyridin-2-ylamino]methyl]phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)CCN(Cc1ccc(O)cc1)c1ccccn1
INCHI=InChI=1S/C16H21N3O/c1-18(2)11-12-19(16-5-3-4-10-17-16)13-14-6-8-15(20)9-7-14/h3-10,20H,11-13H2,1-2H3
INCHIAUX=FCFBHFOEKQWQBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578906
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578906
SCANS=460
107.0492	5503.1
121.076	17018.0
166.1334	1566.8
227.118	25972.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578908
PEPMASS=272.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170304 PYR_272.1759_8.8|O-Desmethyl Pyrilamine|4-[[2-(dimethylamino)ethyl-pyridin-2-ylamino]methyl]phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)CCN(Cc1ccc(O)cc1)c1ccccn1
INCHI=InChI=1S/C16H21N3O/c1-18(2)11-12-19(16-5-3-4-10-17-16)13-14-6-8-15(20)9-7-14/h3-10,20H,11-13H2,1-2H3
INCHIAUX=FCFBHFOEKQWQBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578908
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578908
SCANS=462
79.0542	1334.3
107.0491	20557.6
121.076	22245.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578910
PEPMASS=272.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170306 PYR_272.1759_8.8|O-Desmethyl Pyrilamine|4-[[2-(dimethylamino)ethyl-pyridin-2-ylamino]methyl]phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)CCN(Cc1ccc(O)cc1)c1ccccn1
INCHI=InChI=1S/C16H21N3O/c1-18(2)11-12-19(16-5-3-4-10-17-16)13-14-6-8-15(20)9-7-14/h3-10,20H,11-13H2,1-2H3
INCHIAUX=FCFBHFOEKQWQBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578910
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578910
SCANS=464
79.0542	1833.3
107.0492	18637.5
121.0759	9984.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578911
PEPMASS=273.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170401 PYR_273.1235_11.5 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CC(O)=O)c2ccccn2)cc1
INCHI=InChI=1S/C15H16N2O3/c1-20-13-7-5-12(6-8-13)10-17(11-15(18)19)14-4-2-3-9-16-14/h2-9H,10-11H2,1H3,(H,18,19)
INCHIAUX=PPJDHLMQESOTEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578911
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578911
SCANS=465
121.0648	184708.6
163.0749	5468.7
165.0659	8146.3
191.0699	7191.9
195.1011	6738.5
209.0812	9442.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578912
PEPMASS=273.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170402 PYR_273.1235_11.5 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CC(O)=O)c2ccccn2)cc1
INCHI=InChI=1S/C15H16N2O3/c1-20-13-7-5-12(6-8-13)10-17(11-15(18)19)14-4-2-3-9-16-14/h2-9H,10-11H2,1H3,(H,18,19)
INCHIAUX=PPJDHLMQESOTEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578912
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578912
SCANS=466
107.0606	2162.7
121.0648	191640.3
135.0802	1523.5
163.0751	17362.3
165.0655	6798.6
191.0701	8954.1
195.1018	10245.3
209.0803	5101.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578913
PEPMASS=273.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170403 PYR_273.1235_11.5 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CC(O)=O)c2ccccn2)cc1
INCHI=InChI=1S/C15H16N2O3/c1-20-13-7-5-12(6-8-13)10-17(11-15(18)19)14-4-2-3-9-16-14/h2-9H,10-11H2,1H3,(H,18,19)
INCHIAUX=PPJDHLMQESOTEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578913
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578913
SCANS=467
91.054	1779.6
93.07	1993.1
107.0602	2389.8
117.0697	5538.5
121.0648	218609.9
135.0804	14177.1
163.0752	17848.7
191.0702	1936.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578914
PEPMASS=273.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170404 PYR_273.1235_11.5 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CC(O)=O)c2ccccn2)cc1
INCHI=InChI=1S/C15H16N2O3/c1-20-13-7-5-12(6-8-13)10-17(11-15(18)19)14-4-2-3-9-16-14/h2-9H,10-11H2,1H3,(H,18,19)
INCHIAUX=PPJDHLMQESOTEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578914
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578914
SCANS=468
79.0542	6412.9
91.0545	11156.2
93.0699	6726.5
95.0489	1754.9
105.0447	1980.3
105.0701	1307.9
107.0491	5235.7
107.0605	5226.4
117.0697	7681.3
121.0648	164499.9
135.0808	10606.5
163.0755	2388.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578915
PEPMASS=273.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170405 PYR_273.1235_11.5 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CC(O)=O)c2ccccn2)cc1
INCHI=InChI=1S/C15H16N2O3/c1-20-13-7-5-12(6-8-13)10-17(11-15(18)19)14-4-2-3-9-16-14/h2-9H,10-11H2,1H3,(H,18,19)
INCHIAUX=PPJDHLMQESOTEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578915
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578915
SCANS=469
55.0179	1799.0
77.0386	1829.5
78.0465	10286.6
79.0542	7919.7
91.0543	20494.4
93.0695	7851.6
95.0491	9840.6
105.0445	7214.0
105.0698	1720.5
107.0492	5849.4
107.0603	2952.6
117.0698	7664.6
121.0648	141774.0
135.0801	5934.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578916
PEPMASS=273.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET170406 PYR_273.1235_11.5 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CC(O)=O)c2ccccn2)cc1
INCHI=InChI=1S/C15H16N2O3/c1-20-13-7-5-12(6-8-13)10-17(11-15(18)19)14-4-2-3-9-16-14/h2-9H,10-11H2,1H3,(H,18,19)
INCHIAUX=PPJDHLMQESOTEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578916
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578916
SCANS=470
55.018	2182.8
77.0385	3136.9
78.0464	20267.1
79.0543	12569.7
91.0542	37120.0
93.0699	8325.8
95.0492	15161.6
105.0445	10772.4
105.07	3349.5
107.0491	2955.0
107.0602	1546.4
117.0697	1582.1
121.0648	86757.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578921
PEPMASS=300.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET171005 PYR_300.1709_10.6|Pyrilamine formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CCN(C)C=O)c2ccccn2)cc1
INCHI=InChI=1S/C17H21N3O2/c1-19(14-21)11-12-20(17-5-3-4-10-18-17)13-15-6-8-16(22-2)9-7-15/h3-10,14H,11-13H2,1-2H3
INCHIAUX=AGBYYCMLOLWSPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578921
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578921
SCANS=475
91.0542	1394.4
95.0488	2453.8
121.0648	28606.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578922
PEPMASS=300.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET171006 PYR_300.1709_10.6|Pyrilamine formamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CN(CCN(C)C=O)c2ccccn2)cc1
INCHI=InChI=1S/C17H21N3O2/c1-19(14-21)11-12-20(17-5-3-4-10-18-17)13-15-6-8-16(22-2)9-7-15/h3-10,14H,11-13H2,1-2H3
INCHIAUX=AGBYYCMLOLWSPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578922
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578922
SCANS=476
91.0542	2975.0
95.0488	1743.9
121.0646	18909.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578923
PEPMASS=166.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET171103 PYR_166.1340_2.9|2-(2-Pyridylamino)ethyldimethylamine|N`,N`-dimethyl-N-pyridin-2-ylethane-1,2-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)CCNc1ccccn1
INCHI=InChI=1S/C9H15N3/c1-12(2)8-7-11-9-5-3-4-6-10-9/h3-6H,7-8H2,1-2H3,(H,10,11)
INCHIAUX=PBPMFHCGVZTYHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578923
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578923
SCANS=477
51.023	1197.7
70.0652	6481.1
72.0808	56611.2
78.0338	29076.5
80.0495	6845.4
93.0574	1215.2
94.0651	42017.0
95.0603	8569.0
96.0444	184656.8
104.0497	9287.5
106.004	16599.7
119.0605	9352.1
121.076	379142.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578924
PEPMASS=298.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180001 SPI_298.2741_15.1|Spiroxamine|N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIAUX=PUYXTUJWRLOUCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578924
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578924
SCANS=478
58.0655	1201004.5
72.081	3826447.5
83.0858	368279.9
84.081	634322.9
86.0965	299993.6
100.1122	42738788.0
102.0913	1319057.8
116.1068	119337.9
126.1277	983802.4
144.1386	101854568.0
160.1335	416285.4
298.2742	2269891.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578925
PEPMASS=298.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180002 SPI_298.2741_15.1|Spiroxamine|N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIAUX=PUYXTUJWRLOUCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578925
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578925
SCANS=479
58.0656	4154856.75
72.081	11323957.0
74.0603	155685.5
81.0701	130003.3
83.0858	321772.2
84.081	1377151.6
86.0965	629941.5
98.0967	249337.4
100.1123	65852112.0
102.0914	2323829.8
116.1065	236057.0
126.1278	1324968.6
144.1386	49902484.0
160.1331	120773.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578926
PEPMASS=298.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180003 SPI_298.2741_15.1|Spiroxamine|N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIAUX=PUYXTUJWRLOUCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578926
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578926
SCANS=480
58.0656	8539124.0
69.0701	63200.1
70.0652	190421.4
72.081	17500868.0
74.0603	129210.2
81.0698	191213.8
83.0858	162446.7
84.081	1686176.6
86.0965	636336.5
98.0968	242255.4
100.1122	56103484.0
102.0914	2191839.8
116.1071	171980.2
126.1278	750512.6
144.1385	14335409.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578927
PEPMASS=298.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180004 SPI_298.2741_15.1|Spiroxamine|N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIAUX=PUYXTUJWRLOUCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578927
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578927
SCANS=481
58.0656	10978203.0
70.0653	197863.6
72.081	18578188.0
74.0603	38045.8
81.07	125365.7
82.0652	36432.4
84.0809	1387955.8
86.0966	566516.7
98.0966	275106.4
100.1122	31890318.0
102.0914	1307533.8
126.1276	189634.0
144.1385	2562472.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578928
PEPMASS=298.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180005 SPI_298.2741_15.1|Spiroxamine|N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIAUX=PUYXTUJWRLOUCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578928
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578928
SCANS=482
100.1117	1728078.6
144.1384	19285906.0
298.2742	144106976.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578930
PEPMASS=328.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180102 SPI_328.2483_12.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578930
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578930
SCANS=484
57.0575	50698.1
58.0649	179348.5
72.0807	226567.3
100.112	6181244.5
102.0915	85955.2
126.1277	89353.4
144.1382	48841852.0
160.1331	185572.7
196.112	618268.1
328.2481	19476450.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578931
PEPMASS=328.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180103 SPI_328.2483_12.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578931
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578931
SCANS=485
56.0493	68545.2
58.0651	987532.1
59.0492	48637.0
72.0807	2090708.8
81.0699	118526.4
84.0808	328361.4
86.0963	167460.5
100.112	22297538.0
102.0913	763422.1
116.1071	105416.1
123.1168	305285.6
126.1277	562562.0
144.1382	47028116.0
160.1331	324565.2
196.1119	720912.9
328.248	613988.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578932
PEPMASS=328.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180104 SPI_328.2483_12.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578932
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578932
SCANS=486
56.0495	178035.1
57.0699	40145.2
58.0651	3013305.0
59.0491	70533.3
67.0542	103168.1
70.0651	40832.8
72.0807	6190288.5
74.06	35963.2
81.0698	292948.8
84.0808	824330.8
86.0964	339946.0
91.0542	43318.1
98.0965	139873.1
100.112	31600346.0
102.0912	1306069.6
114.1276	32008.6
116.107	141526.4
123.1168	259021.5
126.1277	648666.8
144.1382	21987550.0
160.1332	75908.6
167.0728	83010.6
169.084	242032.0
196.1119	531020.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578933
PEPMASS=328.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180105 SPI_328.2483_12.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578933
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578933
SCANS=487
53.0022	69974.3
55.0543	29315.4
56.0495	357970.3
57.0573	26004.0
57.0698	72669.6
58.0652	5869637.5
59.0492	89433.7
67.0542	157112.0
70.065	82678.1
72.0807	9401174.0
74.06	40120.9
79.0543	56139.0
81.0699	308334.7
84.0808	901570.4
86.0964	336510.2
91.0542	109325.0
92.0579	61881.1
93.07	34002.3
95.0856	33411.0
98.0965	174453.4
100.112	25784390.0
102.0913	1085825.9
116.1071	75134.0
123.1168	73681.1
126.1276	334451.7
128.1433	45280.5
144.1383	5935345.5
167.0728	242507.2
168.0781	510048.5938
169.0841	549246.6
196.112	207947.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578934
PEPMASS=328.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180106 SPI_328.2483_12.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578934
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578934
SCANS=488
53.0023	120015.3
53.9975	38888.8
55.0544	50231.7
56.0495	521157.1
57.0699	83663.1
58.0652	7568265.5
59.0492	78808.5
65.0386	37136.7
67.0542	176208.7
69.0697	31803.3
70.0651	95458.8
72.0807	9432962.0
74.0599	37594.9
79.0542	117283.3
81.0698	329115.6
82.0649	32578.2
83.049	15165.3
84.0808	684491.2
86.0964	278797.0
91.0542	161847.6
92.0576	76582.9
93.0698	28050.7
98.0964	130835.7
100.112	14120953.0
102.0913	534182.9
105.0704	21935.1
116.1068	38060.3
117.0571	43012.4
126.1275	122000.3
144.1382	1153482.8
167.0729	352757.5
168.0768	613787.8125
169.0841	424446.8
181.0845	15479.0
196.1118	56454.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578935
PEPMASS=314.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180201 SPI_314.2691_15.4 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578935
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578935
SCANS=489
60.0807	2450.3
100.1123	4948.3
130.1227	11262.9
142.1228	5833.7
144.1382	8349.5
160.1333	137705.4
314.269	1990857.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578936
PEPMASS=314.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180202 SPI_314.2691_15.4 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578936
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578936
SCANS=490
57.0698	1418.5
58.0652	1570.3
60.0444	2413.6
60.0806	1994.2
70.0653	1686.2
72.0808	4106.1
84.0807	5156.3
86.0965	1351.2
88.0757	56745.5
98.0965	7575.8
100.1121	88802.9
102.0915	7604.7
126.1277	7056.0
130.1227	414524.6
142.1227	30447.5
144.1384	64003.1
160.1333	780421.9
229.1798	1779.7
314.269	478370.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578937
PEPMASS=314.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180203 SPI_314.2691_15.4 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578937
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578937
SCANS=491
56.0494	1403.8
57.0699	4524.7
58.0651	12285.2
60.0444	34232.1
60.0808	1823.5
69.0698	1301.9
70.0651	25865.4
72.0808	26178.4
74.0599	4840.7
81.0699	2075.4
84.0807	6513.2
86.0601	1091.7
86.0966	8390.2
88.0757	349664.2
95.0854	2325.9
98.0963	3945.8
100.1121	233193.8
102.0914	42677.6
114.0913	7398.9
118.086	3750.3
126.1279	7970.9
130.1227	657708.2
142.1227	12462.3
144.1384	36947.7
160.1333	269140.6
162.1494	1621.6
229.18	1207.6
314.268	10494.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578938
PEPMASS=314.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180204 SPI_314.2691_15.4 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578938
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578938
SCANS=492
53.0022	1664.1
56.0494	1709.6
57.0698	5908.0
58.0652	33245.6
60.0444	79152.8
67.0543	1533.3
69.0701	1534.1
70.0651	53979.1
72.0808	45378.7
74.0601	9103.9
81.0698	2063.3
84.0807	5585.1
86.0598	1226.8
86.0963	8208.4
88.0757	380385.6
95.0855	2312.0
98.0962	1249.9
100.1121	214524.3
102.0914	39567.3
114.0913	24984.5
118.0859	1988.9
126.1278	1981.1
130.1227	240210.0
142.1231	1708.0
144.1384	12368.8
160.1333	33306.9
162.1485	896.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578939
PEPMASS=314.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180205 SPI_314.2691_15.4 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578939
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578939
SCANS=493
53.0022	2006.3
55.0543	1321.8
56.0496	1803.5
57.0698	6214.4
58.0652	46625.0
60.0444	112780.5
67.0543	4079.1
69.0698	1496.5
70.0651	48071.3
72.0808	59236.3
74.06	13093.1
81.0699	3256.0
84.0809	6903.9
86.0602	1849.2
86.0964	7249.4
88.0757	215507.2
95.0854	3866.2
100.1121	148457.3
102.0913	21424.3
114.0914	27993.5
130.1227	46433.7
142.1229	1059.7
144.1386	4565.9
160.1334	2115.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578940
PEPMASS=314.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180206 SPI_314.2691_15.4 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578940
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578940
SCANS=494
53.0021	4348.9
55.0543	1924.0
56.0494	4727.3
57.0699	2107.9
58.0652	54927.1
60.0444	89659.2
67.054	1788.7
70.0652	33341.1
72.0808	54770.8
74.0601	11993.3
81.0699	2128.3
84.0809	9936.4
86.0963	4388.6
88.0757	86446.5
95.0855	1626.6
98.0963	1372.7
100.1121	74203.8
102.0914	7483.2
114.0914	15421.1
130.1227	6937.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578941
PEPMASS=328.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180601 SPI_328.2485_15.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578941
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578941
SCANS=495
60.0806	1773.5
174.1125	116382.0
328.2483	1042408.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578942
PEPMASS=328.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180602 SPI_328.2485_15.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578942
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578942
SCANS=496
60.0808	1053.5
88.0757	1922.6
102.0548	1351.2
114.0913	9055.1
130.0863	98971.0
132.1019	1376.0
144.1384	8004.4
174.1125	857471.5
190.1072	2029.3
268.2267	3802.8
328.2483	187470.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578943
PEPMASS=328.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180603 SPI_328.2485_15.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578943
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578943
SCANS=497
57.07	1601.2
58.0652	5832.4
72.0806	5613.7
73.0281	1170.9
83.0856	2410.5
84.0809	1084.9
86.0599	2032.6
86.0965	993.7
88.0757	46466.1
100.112	2098.2
102.0548	1537.4
114.0915	35834.0
130.0863	307314.9
132.1016	1845.9
144.1021	3955.6
144.1385	5252.8
156.1019	4644.6
174.1125	727409.3
190.1067	1476.6
268.2279	1800.5
328.2487	1290.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578944
PEPMASS=328.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180604 SPI_328.2485_15.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578944
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578944
SCANS=498
56.0495	1103.3
58.0651	27592.1
60.0808	1865.1
67.0541	921.5
72.0808	13856.2
73.0282	8229.5
81.0701	1148.1
83.0856	2101.0
84.0443	5327.1
84.0809	11184.4
86.0601	4963.8
86.0964	2006.5
88.0757	183044.0
100.1118	5784.9
102.0913	1833.1
114.0914	32973.3
130.0863	429818.3
132.1019	2355.3
144.1016	1880.5
144.1382	1842.4
156.1018	6526.5
174.1125	297437.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578945
PEPMASS=328.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180605 SPI_328.2485_15.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578945
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578945
SCANS=499
55.0179	1605.7
55.0542	1518.2
56.0495	5466.6
57.0699	1721.8
58.0651	76976.5
70.0649	908.2
72.0809	12807.4
73.0284	28250.4
81.0699	1227.0
84.0444	6303.6
84.0808	12229.8
86.06	11781.5
86.0964	2291.4
88.0757	324173.5
100.1119	4403.9
102.0912	1726.1
114.0913	24657.0
130.0863	293899.4
156.102	1111.3
174.1125	69036.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578946
PEPMASS=328.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180606 SPI_328.2485_15.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578946
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578946
SCANS=500
55.0179	1804.6
55.0543	969.9
56.0494	6377.0
57.0698	1549.7
58.0652	105571.5
67.0543	1376.2
70.0652	1020.7
72.0808	14290.2
73.0284	34312.4
81.0698	1038.5
84.0445	9603.9
84.0807	11569.7
86.06	10599.3
86.0966	1330.4
88.0757	272235.3
100.1124	1342.3
114.0917	10062.2
130.0863	115213.9
174.1127	9607.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578947
PEPMASS=314.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180801 SPI_314.2691_12.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578947
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578947
SCANS=501
60.0806	1365.7
144.1383	47422.5
296.2584	31250.6
314.2691	1314806.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578948
PEPMASS=314.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180802 SPI_314.2691_12.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578948
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578948
SCANS=502
58.0652	1792.2
60.0809	1517.8
72.0806	1375.0
100.112	70991.5
126.1277	3917.0
144.1384	767472.9
162.149	4535.4
296.2586	128574.4
314.269	412156.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578949
PEPMASS=314.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180803 SPI_314.2691_12.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578949
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578949
SCANS=503
57.07	1440.4
58.0651	10093.6
60.0807	1436.9
67.0542	1787.4
72.0808	29086.8
81.07	4757.1
84.0808	2093.6
95.0855	1947.7
97.0649	1040.5
100.1121	329669.9
102.0916	6988.0
126.1278	13355.5
144.1384	898512.9
162.1489	7559.7
296.2584	12654.3
314.2691	9669.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578950
PEPMASS=314.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180804 SPI_314.2691_12.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578950
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578950
SCANS=504
56.0495	1891.7
57.0699	1967.0
58.0652	45307.0
59.0492	1079.5
67.0542	2158.0
72.0808	97584.2
81.07	5511.2
84.0808	16820.5
86.0964	4612.6
95.0851	1583.9
97.0647	1269.4
100.1121	567589.1
102.0914	20558.2
116.1072	1780.6
126.1279	20838.5
144.1384	447072.1
162.1491	3860.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578951
PEPMASS=314.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180805 SPI_314.2691_12.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578951
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578951
SCANS=505
56.0494	5046.1
57.0698	2215.7
58.0652	91517.6
59.0492	1620.2
67.0542	3892.1
70.0649	988.0
72.0808	151260.0
81.0697	3590.5
83.0489	1598.6
84.0808	16613.1
86.0964	5998.4
95.0858	1260.1
98.0964	3950.6
100.1121	454730.8
102.0913	17865.0
116.1073	1001.5
126.1278	9086.4
144.1384	124252.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578952
PEPMASS=314.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET180806 SPI_314.2691_12.0 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578952
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578952
SCANS=506
56.0495	7975.0
57.07	4027.6
58.0652	125980.9
67.0543	4430.1
70.0648	1068.0
72.0808	165862.4
81.0699	1414.2
83.0492	1252.7
84.0809	12150.3
86.0962	3611.7
98.0969	1113.7
100.1121	280873.1
102.0913	10795.6
126.1277	3195.4
144.1384	23033.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578953
PEPMASS=270.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181001 SPI_270.2429_14.9|N-deethylspiroxamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCNCC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C16H31NO2/c1-5-10-17-11-14-12-18-16(19-14)8-6-13(7-9-16)15(2,3)4/h13-14,17H,5-12H2,1-4H3
INCHIAUX=YYICKHZBDGQJBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578953
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578953
SCANS=507
58.0652	1008.5
60.0807	1707.8
72.081	3863.2
116.107	187987.2
270.2428	312389.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578954
PEPMASS=270.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181002 SPI_270.2429_14.9|N-deethylspiroxamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCNCC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C16H31NO2/c1-5-10-17-11-14-12-18-16(19-14)8-6-13(7-9-16)15(2,3)4/h13-14,17H,5-12H2,1-4H3
INCHIAUX=YYICKHZBDGQJBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578954
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578954
SCANS=508
58.065	5532.6
60.0807	1227.5
72.0808	27181.8
98.0966	1509.8
116.107	402134.3
132.1018	5411.1
270.2428	50762.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578955
PEPMASS=270.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181003 SPI_270.2429_14.9|N-deethylspiroxamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCNCC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C16H31NO2/c1-5-10-17-11-14-12-18-16(19-14)8-6-13(7-9-16)15(2,3)4/h13-14,17H,5-12H2,1-4H3
INCHIAUX=YYICKHZBDGQJBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578955
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578955
SCANS=509
56.0494	5254.9
57.0698	1737.0
58.0651	5189.6
60.0807	960.6
67.0544	1049.2
70.065	5219.9
72.0808	87116.8
74.06	4863.5
81.0699	1235.6
98.0964	9245.8
116.107	346356.4
132.1021	2102.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578956
PEPMASS=270.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181004 SPI_270.2429_14.9|N-deethylspiroxamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCNCC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C16H31NO2/c1-5-10-17-11-14-12-18-16(19-14)8-6-13(7-9-16)15(2,3)4/h13-14,17H,5-12H2,1-4H3
INCHIAUX=YYICKHZBDGQJBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578956
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578956
SCANS=510
55.0543	1682.0
56.0495	14654.5
57.0699	1977.5
58.0651	4763.4
60.081	2658.5
67.0541	1582.7
70.0651	12215.8
72.0808	100711.7
74.06	6091.3
81.07	1033.4
98.0964	12749.9
116.107	189826.5
132.1013	797.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578957
PEPMASS=270.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181005 SPI_270.2429_14.9|N-deethylspiroxamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCNCC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C16H31NO2/c1-5-10-17-11-14-12-18-16(19-14)8-6-13(7-9-16)15(2,3)4/h13-14,17H,5-12H2,1-4H3
INCHIAUX=YYICKHZBDGQJBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578957
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578957
SCANS=511
56.0495	23853.8
57.0698	3926.3
58.065	3941.1
60.0806	1298.4
67.054	1156.1
70.0651	12091.8
72.0808	103839.3
74.06	6951.8
79.0542	1020.9
81.07	1345.2
91.0541	1910.8
98.0964	11657.2
116.107	84257.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578958
PEPMASS=270.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181006 SPI_270.2429_14.9|N-deethylspiroxamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCNCC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C16H31NO2/c1-5-10-17-11-14-12-18-16(19-14)8-6-13(7-9-16)15(2,3)4/h13-14,17H,5-12H2,1-4H3
INCHIAUX=YYICKHZBDGQJBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578958
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578958
SCANS=512
55.0543	791.6
56.0495	19298.5
58.0651	4624.0
67.0541	1058.6
70.065	8056.8
72.0808	71585.9
74.0601	4816.9
79.0541	1376.5
91.0543	773.3
98.0964	5570.8
116.1069	29938.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578959
PEPMASS=256.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181101 SPI_256.2273_14.6|N-depropylspiroxamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNCC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C15H29NO2/c1-5-16-10-13-11-17-15(18-13)8-6-12(7-9-15)14(2,3)4/h12-13,16H,5-11H2,1-4H3
INCHIAUX=AUYSPPNVFQBFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578959
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578959
SCANS=513
57.0701	928.8
58.0652	3826.0
60.0807	1539.1
74.0963	7550.1
89.0596	1637.9
94.0651	1824.0
102.0913	167551.8
133.0858	3908.8
256.2271	210482.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578960
PEPMASS=256.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181102 SPI_256.2273_14.6|N-depropylspiroxamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNCC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C15H29NO2/c1-5-16-10-13-11-17-15(18-13)8-6-12(7-9-15)14(2,3)4/h12-13,16H,5-11H2,1-4H3
INCHIAUX=AUYSPPNVFQBFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578960
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578960
SCANS=514
57.0697	1268.2
58.0652	17968.5
74.0964	6659.8
84.0808	1488.5
89.0598	8879.9
91.0543	946.5
94.0653	2076.5
102.0914	298026.6
118.0861	3782.7
133.086	5681.8
256.2277	38409.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578961
PEPMASS=256.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181103 SPI_256.2273_14.6|N-depropylspiroxamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNCC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C15H29NO2/c1-5-16-10-13-11-17-15(18-13)8-6-12(7-9-15)14(2,3)4/h12-13,16H,5-11H2,1-4H3
INCHIAUX=AUYSPPNVFQBFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578961
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578961
SCANS=515
55.0543	784.0
56.0495	1557.9
57.0698	1311.4
58.0651	45475.6
74.0965	7747.0
83.0855	1022.8
84.0807	12274.3
89.0597	6752.0
91.0543	1081.4
102.0914	233750.4
118.0862	3675.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578962
PEPMASS=256.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181104 SPI_256.2273_14.6|N-depropylspiroxamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNCC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C15H29NO2/c1-5-16-10-13-11-17-15(18-13)8-6-12(7-9-15)14(2,3)4/h12-13,16H,5-11H2,1-4H3
INCHIAUX=AUYSPPNVFQBFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578962
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578962
SCANS=516
55.0543	961.0
56.0495	6493.8
57.0699	4315.9
58.0652	73257.0
60.0807	1326.4
69.0698	1255.5
74.0964	5595.0
83.0854	1066.3
84.0808	19647.5
89.0597	3659.8
91.0541	1260.1
94.065	3426.0
102.0914	152949.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578963
PEPMASS=256.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181105 SPI_256.2273_14.6|N-depropylspiroxamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNCC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C15H29NO2/c1-5-16-10-13-11-17-15(18-13)8-6-12(7-9-15)14(2,3)4/h12-13,16H,5-11H2,1-4H3
INCHIAUX=AUYSPPNVFQBFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578963
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578963
SCANS=517
55.0543	1471.5
56.0495	8308.3
57.0699	4866.3
58.0652	83009.6
67.0542	1073.5
69.07	769.1
74.0965	4719.2
84.0808	18836.9
91.0544	1300.5
94.0652	2017.9
102.0913	80436.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578964
PEPMASS=256.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181106 SPI_256.2273_14.6|N-depropylspiroxamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNCC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C15H29NO2/c1-5-16-10-13-11-17-15(18-13)8-6-12(7-9-15)14(2,3)4/h12-13,16H,5-11H2,1-4H3
INCHIAUX=AUYSPPNVFQBFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578964
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578964
SCANS=518
55.0542	3264.5
56.0495	10489.6
57.0698	1512.8
58.0652	76897.3
67.0542	1417.7
74.0963	1634.3
84.0809	13376.7
91.0544	1352.6
94.0653	1324.3
102.0914	28247.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578966
PEPMASS=312.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181502 SPI_312.2535_12.1 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578966
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578966
SCANS=520
87.0441	1212.6
100.1122	11555.8
144.1383	91287.1
312.2536	42199.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578967
PEPMASS=312.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181503 SPI_312.2535_12.1 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578967
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578967
SCANS=521
58.065	1096.9
72.0808	4145.9
87.0443	1418.9
100.112	35229.6
144.1382	80629.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578968
PEPMASS=312.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181504 SPI_312.2535_12.1 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578968
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578968
SCANS=522
58.0651	5744.8
72.0807	9945.0
100.112	52407.4
144.1384	35461.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578969
PEPMASS=312.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181505 SPI_312.2535_12.1 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578969
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578969
SCANS=523
58.0652	9666.1
72.0808	14986.4
84.0805	1001.4
100.1121	42418.8
144.1383	7546.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578970
PEPMASS=312.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181506 SPI_312.2535_12.1 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578970
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578970
SCANS=524
58.0651	14191.6
72.0808	14480.0
84.0807	1317.0
100.112	23335.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578971
PEPMASS=300.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET181601 SPI_300.2536_10.7 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578971
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578971
SCANS=525
56.9739	1246.9
61.1388	1108.9
67.2448	1565.7
84.2844	1301.5
88.0759	1958.9
89.0596	2762.3
100.1123	5958.3
121.0648	73559.0
142.1104	1482.6
144.1385	29908.0
158.6715	1461.9
199.0134	1271.6
271.9814	1398.9
276.3094	1359.1
300.2524	5091.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578972
PEPMASS=278.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190001 VEN_278.2114_12.5|Venlafaxine|1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
INCHI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIAUX=PNVNVHUZROJLTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578972
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578972
SCANS=526
58.0656	46759704.0
121.0646	3285320.2
147.0806	469125.2
152.1431	154093.3
215.1435	4823963.5
260.2013	68429128.0
278.2119	120425304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578973
PEPMASS=278.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190002 VEN_278.2114_12.5|Venlafaxine|1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
INCHI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIAUX=PNVNVHUZROJLTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578973
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578973
SCANS=527
58.0656	99547808.0
81.0702	211431.4
107.0857	685400.6
121.065	12033987.0
135.0811	474597.0
147.0807	4776311.5
152.1433	417353.2
159.0808	1061479.2
173.0964	1394128.4
178.123	297945.8
215.1436	14583449.0
260.2014	25184828.0
278.212	10173082.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578974
PEPMASS=278.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190003 VEN_278.2114_12.5|Venlafaxine|1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
INCHI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIAUX=PNVNVHUZROJLTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578974
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578974
SCANS=528
58.0656	95237088.0
69.0703	536912.375
79.0545	799955.9
81.0701	1053584.0
91.0544	687578.5
93.0702	447770.6
107.0493	180620.2
107.0858	1236181.5
109.0651	205570.7
121.065	23243900.0
132.0571	504364.0
135.0807	1195360.1
145.0653	209167.8
147.0808	11134662.0
152.1436	398027.3
158.0733	203011.0
159.0808	2937414.2
161.0964	289325.9
163.0992	180206.0
173.0966	4080550.8
177.1158	536104.875
178.1232	594201.6
183.1173	301288.0
187.1124	231968.8
215.1436	5378215.0
260.2012	869357.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578975
PEPMASS=278.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190004 VEN_278.2114_12.5|Venlafaxine|1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
INCHI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIAUX=PNVNVHUZROJLTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578975
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578975
SCANS=529
58.0656	87379064.0
67.0545	335016.6
69.0702	699609.9
78.0466	92259.7
79.0545	1811442.4
81.0701	2115053.5
91.0544	3655987.5
93.07	1079326.2
95.0494	283519.5
99.0807	203180.0
105.0702	421569.1
107.0493	669022.7
107.0857	864587.4
109.0649	793938.5
115.0546	305140.2
117.07	322886.1
119.0492	93560.1
119.0858	394069.9
121.065	28677222.0
129.07	111780.7
132.0571	1083280.5
133.0654	201927.8
135.0807	1982234.5
141.0702	291704.8
144.0575	543211.6
145.0652	312038.1
147.0807	11907667.0
152.1436	88420.2
158.0729	1263001.8
159.0807	2845458.0
160.0884	199308.7
161.0963	500763.6
162.092	291543.5
163.0994	455675.8
173.0964	3781405.8
174.1042	189482.6
177.1154	499737.8
178.1229	440082.5
183.1171	206200.0
187.1119	111396.1
215.143	483227.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578976
PEPMASS=278.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190005 VEN_278.2114_12.5|Venlafaxine|1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
INCHI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIAUX=PNVNVHUZROJLTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578976
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578976
SCANS=530
58.0656	75793904.0
65.0391	355560.0313
67.0545	437331.2
69.0702	592803.3
77.0389	268463.8
78.0466	487153.5
79.0545	2566587.5
81.0701	2224987.5
91.0544	9761797.0
93.0701	915301.4
95.0493	1405808.6
105.0447	378780.1563
105.0702	682793.2
106.0415	272171.8125
107.0493	1087224.1
107.0858	404696.6
109.065	1226784.5
115.0544	861379.2
117.0701	881284.5
119.0495	94281.9
119.0604	327083.9
119.0859	536372.6
121.065	26644000.0
128.0623	370528.1
129.07	478457.2
131.0494	429444.7188
132.0573	1588738.5
133.0648	208231.4
135.0808	1331740.1
141.0703	490052.3
144.0573	851403.7
145.0653	461005.3
146.0728	181072.2
147.0808	5655178.5
148.0758	354003.4
158.0729	2021023.0
159.0807	1908432.2
160.0883	93244.0
161.0963	244463.9
162.0918	872449.1
163.0995	534038.9
172.0882	88634.2
173.0965	1716294.9
177.1151	215195.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578977
PEPMASS=264.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190101 VEN_264.1959_10.8|O-Desmethylvenlafaxine|4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578977
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578977
SCANS=531
58.0655	35716612.0
67.0545	123427.2
69.07	375666.8
79.0543	584438.9
81.0699	945556.4
91.0539	146055.9
93.0699	118873.8
95.0493	170401.1
95.0856	94808.5
99.0806	86890.5
105.0699	528770.1
107.0491	8861286.0
117.0698	72319.6
119.0492	92347.0
121.0647	453258.0
131.0492	162528.3
131.0855	167452.1
133.0647	4824774.5
141.0697	105438.1
144.0567	117220.8
145.0648	1135831.4
147.0804	111319.4
149.0835	152404.5
159.0804	1420060.6
163.0991	166685.5
164.1073	145120.2
173.0964	71576.7
201.1274	225566.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578978
PEPMASS=264.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190102 VEN_264.1959_10.8|O-Desmethylvenlafaxine|4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578978
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578978
SCANS=532
58.0655	32405358.0
67.0545	152413.2
69.0701	251070.5
77.0387	44725.5
79.0543	1406139.5
81.0699	1131123.8
91.0542	410907.7
93.0698	95442.6
95.0491	569675.8
95.0853	40524.6
99.0805	47118.2
103.0542	151651.1
105.0449	203245.2
105.0699	1644430.0
107.0491	10701522.0
115.0542	195952.7
117.0699	188259.6
119.0489	35980.6
121.0647	399608.5
131.0491	207221.1
131.0852	244196.3
133.0647	3420157.8
141.0697	140607.7
144.057	322981.7
145.0648	994811.6
147.0806	116118.1
149.0838	245823.7
155.0602	104467.0
157.0652	34554.7
159.0804	844126.4
163.0989	101057.9
169.0756	74678.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578979
PEPMASS=264.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190103 VEN_264.1959_10.8|O-Desmethylvenlafaxine|4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578979
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578979
SCANS=533
58.0655	30428184.0
67.0545	221657.0
69.07	169796.2
77.0386	237915.7
79.0543	2480036.8
81.0699	1222000.0
91.0542	713849.5
93.0698	104923.2
95.0491	1858176.0
103.0542	438439.6
105.0447	451906.4
105.0699	2626306.5
107.0491	11133093.0
115.0541	455066.5
117.0697	202861.4
119.0493	30540.6
121.0648	288557.3
131.0492	255083.0
131.0857	203382.1
133.0647	1828618.4
141.0697	245203.2
144.0569	557620.6
145.0648	675601.0
147.0809	45182.4
149.0837	167466.7
155.0601	99294.9
157.065	33055.2
159.0805	334438.5
163.0989	33142.9
169.0754	42772.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578980
PEPMASS=264.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190104 VEN_264.1959_10.8|O-Desmethylvenlafaxine|4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578980
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578980
SCANS=534
58.0654	18658264.0
107.0485	839508.5
133.0646	258674.6
201.1272	1056419.2
246.1852	25085018.0
264.1956	51362352.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578981
PEPMASS=264.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190105 VEN_264.1959_10.8|O-Desmethylvenlafaxine|4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578981
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578981
SCANS=535
58.0655	42051740.0
81.0698	150141.1
107.0491	2291146.8
119.0491	42281.8
121.0648	91272.5
133.0647	1688322.0
145.0647	421781.0
152.1435	46374.7
159.0802	505881.4
164.1072	127701.1
173.0961	157065.7
201.1274	3545155.0
246.1852	13937609.0
264.1957	7030219.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578982
PEPMASS=294.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190201 VEN_294.2063_13.1|Venlafaxine N-Oxide|2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(C[N+](C)(C)[O-])C1(O)CCCCC1
INCHI=InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIAUX=LASJEFFANGIOGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578982
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578982
SCANS=536
121.0649	51691560.0
135.0807	936449.8
147.0802	228884.1
178.123	5062074.0
215.1435	4955177.5
233.1542	8987436.0
276.1963	1547614.2
294.2069	210358768.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578983
PEPMASS=294.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190202 VEN_294.2063_13.1|Venlafaxine N-Oxide|2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(C[N+](C)(C)[O-])C1(O)CCCCC1
INCHI=InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIAUX=LASJEFFANGIOGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578983
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578983
SCANS=537
62.0605	2543493.5
78.0463	521335.8
81.0701	295242.7
91.0544	345986.6
99.0806	1888175.2
107.0858	243290.7
121.065	192938176.0
135.0807	4004726.5
147.0809	1408638.4
159.0807	401085.4
163.0992	433949.3
173.0966	444350.0
178.1231	13351182.0
215.1436	10922730.0
233.1543	4223003.5
276.1964	1070169.5
294.207	35868168.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578984
PEPMASS=294.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190203 VEN_294.2063_13.1|Venlafaxine N-Oxide|2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(C[N+](C)(C)[O-])C1(O)CCCCC1
INCHI=InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIAUX=LASJEFFANGIOGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578984
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578984
SCANS=538
77.0388	310655.8
78.0464	552814.2
79.0545	420096.5
81.0702	2067297.4
91.0545	858444.5
95.0492	535858.9
99.0807	4134367.2
105.0698	454816.6
106.0414	294124.2
107.0858	413379.4
121.065	224212224.0
135.0807	6379946.5
147.0808	3408418.2
147.1045	692305.1
151.0754	284031.7
159.0807	1266960.6
163.0995	2313795.8
173.0965	1301640.4
178.1231	7678879.0
215.1437	2896583.5
294.2076	411841.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578985
PEPMASS=294.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190204 VEN_294.2063_13.1|Venlafaxine N-Oxide|2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(C[N+](C)(C)[O-])C1(O)CCCCC1
INCHI=InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIAUX=LASJEFFANGIOGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578985
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578985
SCANS=539
65.0389	220953.6
77.0386	471401.6
78.0465	1349324.0
79.0545	1056989.1
81.0701	5377688.0
91.0544	4013057.5
93.0699	527126.0
95.0494	2556349.8
99.0806	4225602.5
103.0543	280513.8
105.0447	513452.6
105.0701	1464183.4
106.0413	621522.2
107.0494	216954.9
107.0859	249605.4
120.0574	267978.0
121.065	213304944.0
133.0653	324090.2
135.0807	4694615.5
147.0808	2848797.5
147.1048	865944.2
148.0758	1061225.6
158.0731	244964.4
159.0806	952048.3
163.0995	2666477.2
173.0964	1107632.8
178.1231	1748761.1
215.1438	227521.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578986
PEPMASS=294.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190205 VEN_294.2063_13.1|Venlafaxine N-Oxide|2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(C[N+](C)(C)[O-])C1(O)CCCCC1
INCHI=InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIAUX=LASJEFFANGIOGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578986
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578986
SCANS=540
77.0387	1147859.5
78.0466	4083166.5
79.0545	2990607.8
81.0701	7871418.5
91.0544	11651133.0
93.07	1178012.2
95.0493	8856130.0
99.0806	2371920.2
103.0543	860940.2
105.0449	2037330.6
105.0701	2290114.2
106.0415	2011492.1
107.0492	446844.1
120.057	420774.5
120.081	232859.6
121.065	190190992.0
133.0653	361368.4
135.0807	2426810.2
144.0568	208820.1
146.0971	662893.6
147.0807	1310870.5
147.1042	479251.9
148.0759	1705159.2
158.0728	511845.1
159.081	680704.0
162.0917	270157.3
163.0994	1046921.4
173.0961	444981.6
178.1233	293160.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578987
PEPMASS=292.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190401 VEN_292.1908_8.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578987
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578987
SCANS=541
58.0652	44828.7
121.0646	9337.7
171.0807	14356.5
274.1801	92727.3
292.1906	232003.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578988
PEPMASS=292.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190402 VEN_292.1908_8.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578988
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578988
SCANS=542
58.0652	130273.5
121.0647	48736.5
171.0804	54187.2
274.18	40651.7
292.1898	19738.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578989
PEPMASS=292.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190403 VEN_292.1908_8.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578989
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578989
SCANS=543
58.0652	119867.1
121.0648	97388.5
171.0804	56275.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578990
PEPMASS=292.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190404 VEN_292.1908_8.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578990
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578990
SCANS=544
58.0652	113891.2
91.0542	2447.1
121.0648	115227.9
156.0568	2025.6
171.0805	37176.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578991
PEPMASS=292.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190405 VEN_292.1908_8.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578991
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578991
SCANS=545
58.0652	91665.2
91.054	6659.0
95.049	2911.2
121.0648	103433.1
128.0617	10020.3
156.0567	2223.0
162.0919	1824.8
171.0805	19872.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578992
PEPMASS=292.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190406 VEN_292.1908_8.8 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578992
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578992
SCANS=546
58.0652	73506.8
78.0464	10131.33789
91.0542	17180.2
95.0489	9235.8
121.0648	86311.1
128.062	16522.6
162.091	1630.4
171.0801	5797.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578995
PEPMASS=294.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190503 VEN_294.2065_8.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578995
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578995
SCANS=549
58.0652	14765.9
121.0645	1844.0
171.0797	1480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578996
PEPMASS=294.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190504 VEN_294.2065_8.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578996
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578996
SCANS=550
58.0652	12750.1
121.0649	5333.5
171.0811	2281.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000578999
PEPMASS=294.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190601 VEN_294.2065_11.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000578999
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000578999
SCANS=553
58.0651	15959.0
276.196	27401.5
294.206	56321.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579000
PEPMASS=294.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190602 VEN_294.2065_11.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579000
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579000
SCANS=554
58.0652	52434.8
137.0595	1775.2
276.1957	11226.2
294.2061	3339.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579002
PEPMASS=294.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190604 VEN_294.2065_11.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579002
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579002
SCANS=556
58.0652	40797.8
131.0494	1672.2
137.0595	7946.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579004
PEPMASS=294.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190606 VEN_294.2065_11.3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579004
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579004
SCANS=558
58.0652	27497.0
131.0486	1433.7
137.0594	2800.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579005
PEPMASS=274.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190701 VEN_274.1801_10.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579005
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579005
SCANS=559
58.0652	55489.2
211.1116	2726.2
229.1223	9504.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579006
PEPMASS=274.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190702 VEN_274.1801_10.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579006
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579006
SCANS=560
58.0653	61128.7
121.0645	2258.2
171.0803	1482.5
211.1119	17409.9
229.1223	7696.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579007
PEPMASS=274.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190703 VEN_274.1801_10.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579007
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579007
SCANS=561
58.0652	48543.2
121.0651	9413.5
171.0803	5603.9
179.0852	2733.5
211.1108	7745.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579008
PEPMASS=274.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190704 VEN_274.1801_10.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579008
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579008
SCANS=562
55.018	2082.5
58.0652	28633.3
121.0649	14643.1
144.0575	1267.6
171.0806	2309.6
179.0856	5986.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579009
PEPMASS=274.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190705 VEN_274.1801_10.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579009
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579009
SCANS=563
55.018	2674.8
58.0652	25432.7
91.0542	2629.6
121.0649	14159.9
179.0861	2844.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579010
PEPMASS=274.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET190706 VEN_274.1801_10.6 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579010
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579010
SCANS=564
55.0179	2006.2
58.0652	23281.9
91.0544	1949.2
121.0649	9681.9
144.0576	1588.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579017
PEPMASS=297.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00001 C10-LAS (TENTATIVE)|C10-linear alkylbenzyl sulfonate|4-(decan-4-yl)benzenesulfonic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(CCC)CCCCCC
INCHI=InChI=1S/C16H26O3S/c1-3-5-6-7-9-14(8-4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19)
INCHIAUX=NANHIUZYPFDGJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579017
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579017
SCANS=571
79.9569	14196.0
88.4503	5560.0
88.6137	12424.0
88.777	5854.0
170.0045	30330.0
183.0119	901662.0
184.0146	44949.0
197.0275	24309.0
212.0509	7159.0
225.0589	8286.0
226.0667	60437.0
227.0732	5148.0
233.1904	22505.0
239.0722	7462.0
240.0826	35372.0
295.9688	8963.0
296.6031	7367.0
296.6325	7673.0
297.1521	9396797.0
298.1552	1630169.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579018
PEPMASS=313.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00002 SPA-9C (TENTATIVE)|Propyl-(pentylcarboxy)-sulfophenyl carboxylic acid|6-(4-sulfophenyl)nonanoic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(CCC)CCCCC(=O)O
INCHI=InChI=1S/C15H22O5S/c1-2-5-12(6-3-4-7-15(16)17)13-8-10-14(11-9-13)21(18,19)20/h8-12H,2-7H2,1H3,(H,16,17)(H,18,19,20)
INCHIAUX=OKAXESGQNYIPGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579018
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579018
SCANS=572
77.3279	17019.0
77.4513	6249.0
79.2451	5021.0
79.9573	46351.0
81.9528	5111.0
170.0046	9793.0
183.0119	292054.0
184.0205	51077.0
185.0086	18731.0
197.0273	452737.0
198.0365	41943.0
211.0427	20440.0
212.0514	11308.0
225.0578	8340.0
226.067	21933.0
239.0739	22565.0
240.0823	15750.0
249.1476	5480.0
270.0605	7937.0
295.0997	14684.0
313.1105	7299560.0
314.1137	916789.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579019
PEPMASS=315.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00003 SPA-5DC (TENTATIVE)|Sulfophenyl alkyl dicarboxylic acid|4-(4-sulfophenyl)heptanedioic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C13H16O7S/c14-12(15)7-3-10(4-8-13(16)17)9-1-5-11(6-2-9)21(18,19)20/h1-2,5-6,10H,3-4,7-8H2,(H,14,15)(H,16,17)(H,18,19,20)
INCHIAUX=HOTNRZRMYIRTPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579019
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579019
SCANS=573
76.1545	6956.0
79.9576	73776.0
80.9655	14151.0
170.004	57789.0
183.0119	228036.0
184.0199	48106.0
211.0442	15551.0
235.0599	9494.0
243.0327	480883.0
251.1051	5410.0
253.0533	75482.0
255.0328	102096.0
256.0404	5690.0
271.064	183723.0
297.0431	147683.0
313.6974	5517.0
315.0533	3052175.0
316.0542	5468.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579020
PEPMASS=295.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00004 C10-DATS (TENTATIVE)|C10-Dialkyl tetralin sulfonate|8-butyl-5-ethyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid|8-butyl-5-ethyl-tetralin sulfonate [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=S(=O)(O)c1ccc2c(c1)C(CCC2CC)CCCC
INCHI=InChI=1S/C16H24O3S/c1-3-5-6-13-8-7-12(4-2)15-10-9-14(11-16(13)15)20(17,18)19/h9-13H,3-8H2,1-2H3,(H,17,18,19)
INCHIAUX=ZANYAOJPVAPRQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579020
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579020
SCANS=574
50.3276	5425.0
61.4246	5864.0
90.2869	15761.0
183.0123	8586.0
209.0262	17378.0
210.0356	51793.0
223.0422	12144.0
237.0553	13057.0
238.0663	18554.0
242.0221	6078.0
251.0753	6011.0
252.0824	18620.0
277.2168	11295.0
295.1363	4682276.0
296.1398	15851.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579021
PEPMASS=311.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00005 STA-4C (TENTATIVE)|3-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=S(=O)(O)c1ccc2c(c1)C(CCC2CCC(=O)O)CC
INCHI=InChI=1S/C15H20O5S/c1-2-10-3-4-11(5-8-15(16)17)13-7-6-12(9-14(10)13)21(18,19)20/h6-7,9-11H,2-5,8H2,1H3,(H,16,17)(H,18,19,20)
INCHIAUX=OXVZPANHCLMUFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579021
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579021
SCANS=575
79.9576	60974.0
83.8546	5377.0
184.0198	24196.0
249.1479	10450.0
267.1062	30310.0
267.1595	7513.0
293.0833	5174.0
311.0948	768917.0
312.1047	5481.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579022
PEPMASS=311.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00006 STA-0DC (TENTATIVE)|3-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=S(=O)(O)c1ccc2c(c1)C(CCC2CCC(=O)O)CC
INCHI=InChI=1S/C15H20O5S/c1-2-10-3-4-11(5-8-15(16)17)13-7-6-12(9-14(10)13)21(18,19)20/h6-7,9-11H,2-5,8H2,1H3,(H,16,17)(H,18,19,20)
INCHIAUX=OXVZPANHCLMUFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579022
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579022
SCANS=576
79.9576	60974.0
83.8546	5377.0
184.0198	24196.0
249.1479	10450.0
267.1062	30310.0
267.1595	7513.0
293.0833	5174.0
311.0948	768917.0
312.1047	5481.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579023
PEPMASS=265.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00007 C12-AS (TENTATIVE)|dodecyl hydrogen sulfate [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)OCCCCCCCCCCCC
INCHI=InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)
INCHIAUX=MOTZDAYCYVMXPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579023
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579023
SCANS=577
96.9602	510586.0
125.615	5395.0
265.147	1727525.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579024
PEPMASS=309.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00008 C12-AE1S (TENTATIVE)|2-(dodecyloxy)ethyl hydrogen sulfate [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=S(O)(=O)OCCOCCCCCCCCCCCC
INCHI=InChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17/h2-14H2,1H3,(H,15,16,17)
INCHIAUX=QTDIEDOANJISNP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579024
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579024
SCANS=578
96.9603	104619.0
122.976	6936.0
242.953	5162.0
309.173	726589.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579025
PEPMASS=277.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00009 C14-SAS (TENTATIVE)|tetradecane-7-sulfonic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=S(=O)(O)C(CCCCCCC)CCCCCC
INCHI=InChI=1S/C14H30O3S/c1-3-5-7-9-11-13-14(18(15,16)17)12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,15,16,17)
INCHIAUX=MZBFYGYTZIZFQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579025
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579025
SCANS=579
79.9576	294534.0
80.9655	25215.0
277.1836	1232146.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579026
PEPMASS=277.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00010 NP1EC (TENTATIVE)|NPEC1|Nonylphenyl-monoethoxylate-carboxylic acid|(4-nonylphenoxy)acetic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(O)COc1ccc(cc1)CCCCCCCCC
INCHI=InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)
INCHIAUX=NISAHDHKGPWBEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579026
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579026
SCANS=580
66.0942	5489.0
97.2706	5347.0
147.0815	7702.0
161.0972	9285.0
175.1118	5270.0
219.1747	1178712.0
233.1903	16797.0
277.1486	8408.0
277.1798	32119.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579027
PEPMASS=207.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00011 OP (TENTATIVE)|octyl phenol|4-octylphenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Oc1ccc(cc1)CCCCCCCC
INCHI=InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
INCHIAUX=NTDQQZYCCIDJRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579027
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579027
SCANS=581
62.0297	4067.0
66.0768	3263.0
69.461	3402.0
73.564	3559.0
74.1524	3152.0
74.3274	3101.0
76.4528	3146.0
80.0776	3050.0
102.0625	3454.0
107.0855	5737.0
109.1004	4296.0
119.0858	5477.0
123.08	6161.0
133.101	10069.0
137.0958	59528.0
147.117	11277.0
147.1508	3092.0
149.1331	3372.0
151.111	9385.0
166.0455	3530.0
177.1269	7515.0
189.1625	10747.0
192.1524	5926.0
207.1741	16583.0
212.8763	3865.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579028
PEPMASS=297.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00012 C10-LAS (STANDARD MIX)|C10-linear alkylbenzyl sulfonate|4-(decan-4-yl)benzenesulfonic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(CCC)CCCCCC
INCHI=InChI=1S/C16H26O3S/c1-3-5-6-7-9-14(8-4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19)
INCHIAUX=NANHIUZYPFDGJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579028
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579028
SCANS=582
79.9565	3023854.0
119.0504	6987227.0
170.0038	301987.4
183.0114	8412941.0
197.027	148135.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579029
PEPMASS=297.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00013 C10-LAS (SAMPLE)|C10-linear alkylbenzyl sulfonate|4-(decan-4-yl)benzenesulfonic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(CCC)CCCCCC
INCHI=InChI=1S/C16H26O3S/c1-3-5-6-7-9-14(8-4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19)
INCHIAUX=NANHIUZYPFDGJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579029
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579029
SCANS=583
79.9571	45888680.0
80.9647	842634.8
93.0346	942549.7
117.0348	277453.0
119.0503	99633376.0
133.0665	1001389.2
155.9879	919416.7
169.9952	103523.7
170.0036	4560284.0
183.0111	116406288.0
195.0119	1763604.6
196.021	1049422.2
197.0266	2211857.2
225.0584	733462.6
239.0745	269860.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579030
PEPMASS=311.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00014 C11-LAS (STANDARD MIX)|C11-linear alkylbenzyl sulfonate|4-(undecan-5-yl)benzenesulfonic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(CCCC)CCCCCC
INCHI=InChI=1S/C17H28O3S/c1-3-5-7-8-10-15(9-6-4-2)16-11-13-17(14-12-16)21(18,19)20/h11-15H,3-10H2,1-2H3,(H,18,19,20)
INCHIAUX=FERBTPHUEYEGDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579030
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579030
SCANS=584
79.9566	15620997.0
80.9649	201627.0
93.0346	277284.4
119.0505	35069292.0
133.0655	382289.7
155.9875	269347.8
170.004	1522889.0
183.0115	40997424.0
195.0124	742961.9
196.0211	494721.2
197.0272	797120.6
225.0591	250477.4
239.0748	156195.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579031
PEPMASS=311.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00015 C11-LAS (SAMPLE)|C11-linear alkylbenzyl sulfonate|4-(undecan-5-yl)benzenesulfonic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(CCCC)CCCCCC
INCHI=InChI=1S/C17H28O3S/c1-3-5-7-8-10-15(9-6-4-2)16-11-13-17(14-12-16)21(18,19)20/h11-15H,3-10H2,1-2H3,(H,18,19,20)
INCHIAUX=FERBTPHUEYEGDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579031
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579031
SCANS=585
79.9566	31636666.0
80.9649	594933.4
91.0554	288547.3
93.0347	668713.4
119.0505	67393464.0
132.0578	112463.1
133.0655	899056.3
155.9886	810889.1
170.004	4371041.5
183.0116	76636464.0
195.0123	1363424.0
196.0185	810946.8
197.0273	1548178.9
225.0593	382641.8
239.0748	366948.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579032
PEPMASS=299.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00016 8phiC8SPC (STANDARD)|Octacarboxy sulfophenyl carboxylic acid|8-(4-sulfophenyl)octanoic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(CCCCCCCC(=O)O)cc1
INCHI=InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19)
INCHIAUX=KCKCVKAROJRVBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579032
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579032
SCANS=586
55.2646	557361.1
63.9617	252346.4
79.9568	9632358.0
80.9646	723127.8
155.9887	365149.6
170.0044	79777496.0
171.0118	103583.3
183.012	5093992.5
184.02	586255.4
197.0282	511702.3
201.9941	2984621.8
211.0436	120458.5
217.1234	685500.5
235.134	928468.9
255.1065	722999.9
281.0853	10334606.0
299.0958	89920480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579033
PEPMASS=299.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00017 8phiC8SPC (STANDARD)|Octacarboxy sulfophenyl carboxylic acid|8-(4-sulfophenyl)octanoic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(CCCCCCCC(=O)O)cc1
INCHI=InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19)
INCHIAUX=KCKCVKAROJRVBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579033
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579033
SCANS=587
63.9617	3729987.3
79.9568	27777922.0
80.9646	1918810.0
95.0135	296349.3
106.0423	567308.9
119.0504	2441306.0
133.0659	263927.0
155.9889	1715468.0
158.9756	119235.0
170.0044	86047080.0
183.012	16150715.0
184.0198	239055.2
197.0278	1288981.0
201.9941	3523780.3
211.0438	643274.1
225.0597	89295.6
281.0852	359680.4
299.0955	568272.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579034
PEPMASS=299.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00018 SPA-8C (SAMPLE)|C8-sulfophenyl carboxylic acid|6-(4-sulfophenyl)octanoic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(CC)CCCCC(=O)O
INCHI=InChI=1S/C14H20O5S/c1-2-11(5-3-4-6-14(15)16)12-7-9-13(10-8-12)20(17,18)19/h7-11H,2-6H2,1H3,(H,15,16)(H,17,18,19)
INCHIAUX=KNDYNZDDQSJMQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579034
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579034
SCANS=588
73.0287	424992.0
79.9567	16169296.0
80.9646	4759690.5
93.0343	618303.1
119.0503	4027335.8
133.0659	644558.8
155.9887	416729.9
156.9963	549848.6
170.0044	923637.9
183.0119	73291520.0
184.0196	936289.9
196.0199	750616.6
197.0276	10160024.0
209.0275	231777.2
211.0434	1190611.5
216.0083	233954.2
225.0591	1384375.0
239.0748	733268.9
281.0851	614730.4
299.0959	1896745.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579035
PEPMASS=327.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00019 10phiC10SPC (STANDARD)|Decacarboxy sulfophenyl carboxylic acid|10-(4-sulfophenyl)octanoic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(CCCCCCCCCC(=O)O)cc1
INCHI=InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21)
INCHIAUX=VCKAUONIDRWIGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579035
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579035
SCANS=589
57.4058	378849.0
79.9568	13020294.0
80.9646	648782.1
106.0423	285202.2
155.9887	308170.3
170.0044	102236840.0
171.012	341377.4
183.0121	8842848.0
184.0199	961531.3
197.0277	1142030.0
201.9942	3622032.0
211.0437	410260.8
219.1754	277326.2
225.0589	440718.5
245.1548	1429174.4
247.1705	302356.0
263.1653	1054878.3
283.1374	1483567.3
309.1168	17015072.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579036
PEPMASS=327.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00020 10phiC10SPC (STANDARD)|Decacarboxy sulfophenyl carboxylic acid|10-(4-sulfophenyl)octanoic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(CCCCCCCCCC(=O)O)cc1
INCHI=InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21)
INCHIAUX=VCKAUONIDRWIGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579036
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579036
SCANS=590
63.9617	5479445.5
79.9568	34562872.0
80.9647	1915741.8
95.0135	393717.9
106.0424	1208925.5
119.0504	4524626.5
121.0296	246240.5
133.0659	450716.3
155.9889	2442762.3
170.0044	118360920.0
183.0121	30230526.0
184.0199	623564.8
197.0278	3830579.0
201.9942	4504344.5
211.0436	1002538.6
225.0591	953346.4
239.0751	517794.0
309.1165	440081.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579037
PEPMASS=327.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00021 SPA-10C (SAMPLE)|C10-sulfophenyl carboxylic acid|6-(4-sulfophenyl)decanoic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(CCCC)CCCCC(=O)O
INCHI=InChI=1S/C16H24O5S/c1-2-3-6-13(7-4-5-8-16(17)18)14-9-11-15(12-10-14)22(19,20)21/h9-13H,2-8H2,1H3,(H,17,18)(H,19,20,21)
INCHIAUX=PLMAIIGPUFQJCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579037
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579037
SCANS=591
79.9567	1643887.4
80.9646	574531.7
93.0343	66390.3
119.0503	549520.6
149.046	276379.9
156.9964	47530.9
170.0043	827179.4
183.012	9916892.0
184.0195	227556.0
185.0068	270973.3
196.02	53863.3
197.0277	1221916.9
198.0354	106567.7
201.9943	129003.7
211.0431	149282.2
216.0101	100526.7
225.0589	223345.8
239.0746	136749.3
253.0907	50042.5
309.1172	80267.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579038
PEPMASS=148.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00100 4,(6or7)-dimethyl benzotriazole (Tentative) [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579038
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579038
SCANS=592
65.0377	18260.9
77.0378	11669.2
79.0537	3776.8
91.0536	92281.1
92.0615	5108.5
104.0489	20420.7
105.044	3068.2
105.0563	5182.7
120.08	7431.2
148.0865	28247.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579039
PEPMASS=150.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00101 Methyl-hydroxy-benzotriazole (TP5) (Tentative)|(4,5,6or7)-hydroxy-(4,5,6or7)-methyl benzotriazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579039
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579039
SCANS=593
50.0143	10588.7
51.022	10442.4
52.0299	30633.2
54.033	38290.9
55.017	4804.9
63.0221	31581.9
65.0377	42327.5
66.033	66734.2
67.0534	15274.7
77.0378	8145.3
78.033	47728.8
79.0408	81428.1
81.0326	9264.2
82.028	4928.2
90.0331	16183.6
92.0488	23121.9
93.0202	6932.9
93.0564	7942.1
94.028	95551.9
94.0645	10140.7
95.0359	16961.5
95.0484	32248.8
105.0443	5087.8
106.028	4607.6
107.0359	213132.0
108.0434	5563.4
111.0308	15532.9
125.0462	5699.8
135.0421	282878.9
150.0656	111357.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579040
PEPMASS=150.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00102 Methyl-hydroxy-benzotriazole (TP6) (Tentative)|(4,5,6or7)-hydroxy-(4,5,6or7)-methyl benzotriazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579040
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579040
SCANS=594
51.0221	2307.1
52.0299	13734.9
53.038	3484.4
54.033	12397.5
63.0221	14716.3
63.841	2214.1
65.0378	33256.8
65.0604	3235.7
66.033	4303.5
67.0533	13098.4
77.038	3385.3
78.033	6541.6
79.0409	28335.8
80.0246	4647.0
82.0282	5015.2
90.0333	5127.6
92.0487	7142.6
93.0572	3249.7
94.0281	9304.3
95.0484	113507.7
106.0276	3035.9
107.0359	60541.7
107.0471	67177.6
111.0302	4421.5
122.0595	22159.3
135.0421	101900.4
150.0656	51522.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579041
PEPMASS=152.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00103 Dihydroxy-benzotriazole (TP7) (Tentative)|(1,4,5,6and/or7)-dihydroxy-benzotriazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579041
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579041
SCANS=595
50.107	2177.8
53.0268	1734.3
56.077	1704.2
65.0599	7135.7
68.0123	20734.5
78.0331	6423.5
79.0537	2693.4
99.1511	2260.5
102.2041	2370.1
106.0649	4634.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579042
PEPMASS=154.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00104 Dihydro-dihydroxy-benzotriazole (TP8) (Tentative)|(1,2,3,4,5,6and/or7)-dihydro-(1,4,5,6and/or7)-dihydroxy-benzotriazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579042
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579042
SCANS=596
52.0866	1726.7
53.0377	40685.6
55.0171	2922.7
65.0602	1985.2
80.0487	119746.7
81.0327	10790.1
108.0436	22773.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579043
PEPMASS=156.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00105 1H-Benzotriazole TP9 (Tentative)|1H-Benzotriazole Transformation Product 9 (TP9) [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579043
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579043
SCANS=597
65.0602	7058.7
85.027	1936.4
87.0532	2206.4
96.0186	131891.9
126.0709	2206.7
138.0293	21863.0
156.0405	5193.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579044
PEPMASS=156.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00106 1H-Benzotriazole TP10 (Tentative)|1H-Benzotriazole Transformation Product 10 (TP10) [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579044
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579044
SCANS=598
54.0325	2445.8
55.0169	3196.7
58.064	3918.6
65.0597	3122.0
68.012	3303.2
112.0499	5114.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579046
PEPMASS=178.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00108 1H-Benzotriazole TP18 (Tentative)|1H-Benzotriazole Transformation Product 18 (TP18) [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579046
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579046
SCANS=600
53.0377	7925.5
65.0378	9525.0
73.0112	2107.7
76.0494	2087.7
77.0378	19888.9
79.0533	2912.2
88.0208	8507.0
91.0409	19501.5
92.0488	19273.8
93.0325	3423.7
94.0642	7400.9
95.0482	10552.6
104.0487	19320.0
105.044	13438.4
106.0499	2018.9
107.191	2649.9
120.055	123449.9
122.0591	2678.4
133.0633	3901.5
172.0991	2297.7
178.0607	32859.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579047
PEPMASS=178.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00109 1H-Benzotriazole TP19  (Tentative)|1H-Benzotriazole Transformation Product 19 (TP19) [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579047
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579047
SCANS=601
50.0142	4861.2
51.0221	20812.2
53.0378	266057.7
55.017	14588.0
65.0376	3851.7
65.0596	4066.8
68.9965	3696.3
77.0307	3659.9
77.0379	491805.0
78.0331	36081.5
81.0328	55609.6
88.0208	18483.4
94.0406	3122.7
95.0485	87753.8
96.0437	8342.0
104.0489	30499.3
105.0442	471873.1
106.0416	2869.6
120.0552	48821.4
132.0552	334626.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579048
PEPMASS=184.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00110 1H-Benzotriazole TP20 (Tentative)|1H-Benzotriazole Transformation Product 20 (TP20) [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579048
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579048
SCANS=602
53.1045	1957.8
54.033	57291.6
55.0171	14250.8
59.0546	1974.7
64.0173	39939.3
65.0598	4427.8
66.033	77007.3
67.0171	37604.8
68.0123	25516.2
68.9963	127280.2
69.9916	4260.3
80.0123	18601.6
82.0278	4941.9
84.0586	1975.5
92.0124	39164.2
92.9962	5271.3
95.012	6667.4
98.0228	6283.8
110.0232	8117.0
120.0078	4172.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579049
PEPMASS=184.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00111 1H-Benzotriazole TP21 (Tentative)|1H-Benzotriazole Transformation Product 21 (TP21) [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579049
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579049
SCANS=603
63.9253	2051.7
65.0607	4007.5
81.919	2170.1
95.1691	2492.7
98.023	14445.5
101.0004	2039.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579050
PEPMASS=192.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00112 5-Methyl-1H-Benzotriazole TP42 (Tentative)|5-Methyl-1H-Benzotriazole Transformation Product 42 (TP42)|5-Methylbenzotriazole TP42 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579050
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579050
SCANS=604
65.0377	10684.8
91.0534	67444.3
102.129	5174.2
116.0481	5813.9
120.1414	2373.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579051
PEPMASS=192.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00113 Benzotriazolyl-3-propanoic acid (TP22) (Tentative)|1H-Benzotriazole Transformation Product 22 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579051
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579051
SCANS=605
55.017	2233.0
60.0438	2043.1
65.0377	23977.7
65.0599	3612.7
67.1213	3022.7
70.0434	2269.1
73.0275	12178.9
77.0378	3139.9
91.0534	3123.5
92.0487	32738.3
101.919	1926.6
105.0691	3972.5
119.047	2017.9
120.055	251227.6
150.0906	3991.5
176.0877	1976.9
192.0768	3054.8
192.1011	4791.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579052
PEPMASS=192.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00114 Benzotriazolyl-3-propanoic acid (TP23) (Tentative)|1H-Benzotriazole Transformation Product 23 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579052
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579052
SCANS=606
50.0592	1810.9
52.0156	1754.0
55.017	23640.1
65.0379	4988.8
65.0593	3364.4
73.0275	8863.1
92.0486	2710.6
108.1702	2092.1
109.9748	1743.2
120.055	251039.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579053
PEPMASS=134.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00115 1-Methylbenzotriazole|1-Methyl-1H-benzotriazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1C2=CC=CC=C2N=N1
INCHI=InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
INCHIAUX=HXQHRUJXQJEGER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579053
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579053
SCANS=607
51.0221	403104.0
53.0378	5305204.0
55.017	358356.8
63.0221	422114.7
64.03	410437.9
65.0377	1778698.0
65.0601	260296.5
77.0378	10514325.0
78.033	388613.9
78.0456	3642338.0
79.0534	6882944.0
80.0486	268054.6
81.0327	1154999.0
91.0409	13589448.0
95.0484	2096391.0
104.0486	464229.0
105.044	7129726.0
105.0565	415210.4
106.0644	6283529.0
134.0706	19316508.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579055
PEPMASS=136.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00117 1-Hydroxybenzotriazole|1-Hydroxy-1H-benzotriazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC=C2C(=C1)N=NN2O
INCHI=InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H
INCHIAUX=ASOKPJOREAFHNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579055
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579055
SCANS=609
53.0377	21126.6
63.0221	287641.2
64.0299	301736.7
65.0251	123765.4
77.0378	101794.8
78.0456	135393.2
80.0488	54113.8
81.0327	23736.1
90.0332	23239.4
91.0291	35252.6
91.041	3007637.0
91.0503	24114.7
91.0552	30150.8
91.0659	17758.2
92.0361	46286.6
95.0485	22536.7
105.0442	38102.5
109.0517	20906.5
119.0472	367789.0
136.0499	297236.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579056
PEPMASS=134.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00118 4-Methylbenzotriazole|4-Methyl-1H-benzotriazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=C2C(=CC=C1)NN=N2
INCHI=InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIAUX=CMGDVUCDZOBDNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579056
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579056
SCANS=610
51.022	81959.2
53.0377	1088498.0
55.0169	45576.0
65.0377	45082.0
66.0454	52728.5
67.0407	44876.0
77.0374	44885.7
78.0331	93604.9
79.0439	27434.0
79.0534	2500214.0
80.0485	105293.6
81.0326	144787.9
89.0378	58570.3
95.0486	31426.4
96.0437	48146.6
104.0489	29822.8
105.0439	104448.0
105.0562	43417.1
106.0644	862963.5
134.0706	2942887.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579057
PEPMASS=136.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00119 4-Hydroxybenzotriazole|4-Hydroxy-1H-benzotriazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC2=C(C(=C1)O)N=NN2
INCHI=InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)
INCHIAUX=JMTMSDXUXJISAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579057
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579057
SCANS=611
53.0377	133944.7
54.033	68461.0
62.0144	11921.7
63.0221	446384.8
64.0173	29555.9
68.0122	39307.6
78.0329	27747.3
80.0345	13783.0
80.0388	19618.6
80.0487	2196992.0
80.0585	12096.7
80.0604	20813.9
81.0327	423303.8
81.0441	20099.3
90.0331	131374.9
96.0438	16308.4
107.0359	41389.8
108.0438	94480.8
109.0108	13653.8
136.0501	1150555.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579058
PEPMASS=148.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00120 5,6-Dimethylbenzotriazole|5,6-Dimethyl-1H-benzotriazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC2=C(C=C1C)N=NN2
INCHI=InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)
INCHIAUX=MVPKIPGHRNIOPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579058
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579058
SCANS=612
53.0378	6053408.0
65.0378	1657731.0
77.0378	11050132.0
78.0456	1146484.0
80.0487	2706192.0
81.0327	1172677.0
91.0536	21739368.0
92.0487	1343300.0
93.0566	4069444.0
93.0692	11636571.0
94.0644	1761477.0
95.0484	1890783.0
103.0536	6337539.0
104.0488	5544936.0
105.0441	7897264.0
105.0566	5477499.0
118.0646	2932144.0
119.0723	2995824.0
120.0802	4595562.0
148.0865	16901906.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579059
PEPMASS=164.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00121 Benzotriazole-5-carboxylic acid|1H-Benzotriazole-5-carboxylic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC2=C(C=C1C(=O)O)N=NN2
INCHI=InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)
INCHIAUX=GUOVBFFLXKJFEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579059
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579059
SCANS=613
53.0377	174120.3
63.0221	759693.3
65.0377	1299069.0
68.0123	207241.3
78.0329	88778.7
80.0487	3410228.0
81.0327	451222.9
90.033	1223711.0
91.0408	41546.1
92.0486	303483.6
96.0438	42021.9
106.028	298076.2
107.0354	66357.9
108.0436	2503491.0
118.028	411839.8
118.0393	901877.7
119.0473	38886.8
120.055	206651.1
124.0386	73345.8
136.0387	177819.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579062
PEPMASS=402.843
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00124 Hexachlorophene|2,2'-methylenebis(3,4,6-trichlorophenol) [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl
INCHI=InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
INCHIAUX=ACGUYXCXAPNIKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579062
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579062
SCANS=616
158.941	7569.6
194.9175	149042.9
302.894	10533.6
366.8653	58502.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579063
PEPMASS=508.97
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00125 Lufenuron|N-{[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide|1-(2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl)-3-(2,6-difluorobenzoyl)urea [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F
INCHI=InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)
INCHIAUX=PWPJGUXAGUPAHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579063
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579063
SCANS=617
170.8421	5516.1
293.0694	7357.4
325.9548	7337.6
338.9733	26133.8
468.9534	4543.5
488.9636	20053.7
508.9704	218670.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579065
PEPMASS=307.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00127 Fenazaquin|4-[2-(4-tert-Butylphenyl)ethoxy]quinazoline|4-{2-[4-(2-Methyl-2-propanyl)phenyl]ethoxy}quinazoline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)(C)C1=CC=C(C=C1)CCOC2=NC=NC3=CC=CC=C32
INCHI=InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3
INCHIAUX=DMYHGDXADUDKCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579065
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579065
SCANS=619
57.0691	867764.3
147.0549	856095.4
161.1322	4487821.5
307.1804	5352926.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579066
PEPMASS=405.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ETS00128 Flunarizine|(E)-1-[Bis(p-fluorophenyl)-methyl]-4-cinnamylpiperazine|1-[Bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
INCHI=InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+
INCHIAUX=SMANXXCATUTDDT-QPJJXVBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579066
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579066
SCANS=620
117.0694	51060.3
201.1386	222590.4
203.0666	6824633.5
385.2078	92059.3
405.2135	1400405.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579067
PEPMASS=295.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-FTICR
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00001 C10-DATS|C10-Dialkyl tetralin sulfonate|8-butyl-5-ethyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid|8-butyl-5-ethyl-tetralin sulfonate [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=S(=O)(O)c1ccc2c(c1)C(CCC2CC)CCCC
INCHI=InChI=1S/C16H24O3S/c1-3-5-6-13-8-7-12(4-2)15-10-9-14(11-16(13)15)20(17,18)19/h9-13H,3-8H2,1-2H3,(H,17,18,19)
INCHIAUX=ZANYAOJPVAPRQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579067
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579067
SCANS=621
183.01209	40.0
197.02774	20.0
209.0277	15.0
223.04334	55.0
237.05895	20.0
253.09023	45.0
295.1373	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579068
PEPMASS=299.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-FTICR
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00002 C8-SPC|C8-Sulfophenyl carboxylic acid|4-(4-sulfophenyl)octanoic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(CCC(=O)O)CCCC
INCHI=InChI=1S/C14H20O5S/c1-2-3-4-11(7-10-14(15)16)12-5-8-13(9-6-12)20(17,18)19/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,15,16)(H,17,18,19)
INCHIAUX=HVILKXNGNNFKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579068
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579068
SCANS=622
183.01209	50.0
197.02774	20.0
267.06968	100.0
299.09651	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579070
PEPMASS=299.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00016 Me-SPA6C|Sulfophenyl alkyl carboxylic acid, methyl ester|C6SPC-Me-ester|4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(C)CCCCC(=O)OC
INCHI=InChI=1S/C14H20O5S/c1-11(5-3-4-6-14(15)19-2)12-7-9-13(10-8-12)20(16,17)18/h7-11H,3-6H2,1-2H3,(H,16,17,18)
INCHIAUX=CIFMNDHJUHXSFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579070
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579070
SCANS=624
80.0	5.0
183.0	100.0
184.0	10.0
299.0	15.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579071
PEPMASS=357.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00017 diMe-SPA6DC|Sulfophenyl alkyl dicarboxylic acid, dimethyl ester|4-(1,8-dimethoxy-1,8-dioxooctan-3-yl)benzenesulfonic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(CC(=O)OC)CCCCC(=O)OC
INCHI=InChI=1S/C16H22O7S/c1-22-15(17)6-4-3-5-13(11-16(18)23-2)12-7-9-14(10-8-12)24(19,20)21/h7-10,13H,3-6,11H2,1-2H3,(H,19,20,21)
INCHIAUX=BAVYDCGNSNHAIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579071
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579071
SCANS=625
80.0	15.0
183.0	100.0
184.0	50.0
285.0	15.0
357.0	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579072
PEPMASS=311.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00018 Me-STA3C|Sulfotetralin alkyl carboxylic acid, methyl ester|5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=S(=O)(O)c1ccc2c(c1)C(CCC2CC)CC(=O)OC
INCHI=InChI=1S/C15H20O5S/c1-3-10-4-5-11(8-15(16)20-2)14-9-12(21(17,18)19)6-7-13(10)14/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18,19)
INCHIAUX=NTEVHCRIRQXHIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579072
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579072
SCANS=626
79.0	5.0
196.0	10.0
209.0	20.0
223.0	70.0
224.0	40.0
237.0	20.0
311.0	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579073
PEPMASS=355.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00019 diMe-STA2DC|Sulfotetralin alkyl dicarboxylic acid, dimethyl ester|5-(methoxycarbonyl)-8-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=S(=O)(O)c1ccc2c(c1)C(CCC2C(=O)OC)CCC(=O)OC
INCHI=InChI=1S/C16H20O7S/c1-22-15(17)8-4-10-3-6-13(16(18)23-2)12-7-5-11(9-14(10)12)24(19,20)21/h5,7,9-10,13H,3-4,6,8H2,1-2H3,(H,19,20,21)
INCHIAUX=ZTNLIVFMOYNFBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579073
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579073
SCANS=627
80.0	100.0
95.0	20.0
195.0	15.0
197.0	35.0
209.0	70.0
223.0	20.0
267.0	15.0
297.0	35.0
355.0	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579074
PEPMASS=293.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00020 1COOH-2But-A7EO3|1-Carboxyl-2-butyl-A7EO3|3-({2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}methyl)heptanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OCCOCCOCCOCC(CC(=O)O)CCCC
INCHI=InChI=1S/C14H28O6/c1-2-3-4-13(11-14(16)17)12-20-10-9-19-8-7-18-6-5-15/h13,15H,2-12H2,1H3,(H,16,17)
INCHIAUX=JHOXVFIHEZNGJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579074
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579074
SCANS=628
45.0	35.0
89.0	100.0
125.0	5.0
133.0	95.0
143.0	10.0
169.0	10.0
275.0	50.0
293.0	15.0
315.0	15.0
331.0	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579075
PEPMASS=249.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00021 1COOH-2But-A7EO2|1-Carboxyl-2-butyl-A7EO2|3-{[2-(2-hydroxyethoxy)ethoxy]methyl}heptanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(O)CC(CCCC)COCCOCCO
INCHI=InChI=1S/C12H24O5/c1-2-3-4-11(9-12(14)15)10-17-8-7-16-6-5-13/h11,13H,2-10H2,1H3,(H,14,15)
INCHIAUX=ZYGYNVJVDLQWDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579075
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579075
SCANS=629
45.0	90.0
55.0	20.0
69.0	10.0
83.0	35.0
89.0	100.0
97.0	100.0
101.0	5.0
125.0	70.0
143.0	50.0
169.0	5.0
231.0	45.0
249.0	5.0
271.0	15.0
287.0	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579076
PEPMASS=205.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00022 1COOH-2But-A7EO1|1-Carboxyl-2-butyl-A7EO1|3-[(2-hydroxyethoxy)methyl]heptanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OCCOCC(CCCC)CC(=O)O
INCHI=InChI=1S/C10H20O4/c1-2-3-4-9(7-10(12)13)8-14-6-5-11/h9,11H,2-8H2,1H3,(H,12,13)
INCHIAUX=CEHZMLXJTDNURC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579076
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579076
SCANS=630
45.0	10.0
55.0	25.0
69.0	10.0
83.0	100.0
97.0	95.0
101.0	30.0
125.0	80.0
143.0	85.0
187.0	45.0
205.0	5.0
227.0	15.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579077
PEPMASS=307.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00023 1COOH-2But-A7EO2-OCH2COOH|1-Carboxyl-2-butyl-A7EO2-OCH2COOH|3-({2-[2-(carboxymethoxy)ethoxy]ethoxy}methyl)heptanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(O)CC(CCCC)COCCOCCOCC(=O)O
INCHI=InChI=1S/C14H26O7/c1-2-3-4-12(9-13(15)16)10-20-7-5-19-6-8-21-11-14(17)18/h12H,2-11H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=ZNWZJFNGNUAOCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579077
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579077
SCANS=631
103.0	100.0
143.0	5.0
147.0	20.0
289.0	10.0
307.0	5.0
329.0	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579078
PEPMASS=263.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00024 1COOH-2But-A7EO1-OCH2COOH|1-Carboxyl-2-butyl-A7EO1-OCH2COOH|3-{[2-(carboxymethoxy)ethoxy]methyl}heptanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)COCCOCC(CC(=O)O)CCCC
INCHI=InChI=1S/C12H22O6/c1-2-3-4-10(7-11(13)14)8-17-5-6-18-9-12(15)16/h10H,2-9H2,1H3,(H,13,14)(H,15,16)
INCHIAUX=IOBWQNCIKXKHIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579078
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579078
SCANS=632
55.0	10.0
69.0	10.0
83.0	25.0
97.0	20.0
103.0	30.0
125.0	30.0
143.0	100.0
245.0	25.0
263.0	5.0
285.0	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579079
PEPMASS=219.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00025 1COOH-2But-A7-OCH2COOH|1-Carboxyl-2-butyl-A7-OCH2COOH|3-{[2-(carboxymethoxy)ethoxy]methyl}heptanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCC(COCC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H18O5/c1-2-3-4-8(5-9(11)12)6-15-7-10(13)14/h8H,2-7H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=BZWMLZQKBFATEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579079
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579079
SCANS=633
55.0	40.0
69.0	5.0
83.0	35.0
97.0	100.0
125.0	50.0
143.0	5.0
201.0	25.0
219.0	5.0
241.0	25.0
257.0	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579080
PEPMASS=367.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00026 Dicarboxyl-2But-A6EO4|Dicarboxyl-2Butyl-A6EO4 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(O)CC(COCCOCCOCCOCCO)CCCC(=O)O
INCHI=InChI=1S/C16H30O9/c17-4-5-22-6-7-23-8-9-24-10-11-25-13-14(12-16(20)21)2-1-3-15(18)19/h14,17H,1-13H2,(H,18,19)(H,20,21)
INCHIAUX=LJXNKEMBFQZHEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579080
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579080
SCANS=634
45.0	20.0
89.0	75.0
133.0	75.0
177.0	100.0
199.0	60.0
243.0	15.0
331.0	10.0
349.0	70.0
367.0	90.0
389.0	15.0
405.0	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579081
PEPMASS=265.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00027 Tricarboxyl-A4EO2|3-{[2-(carboxymethoxy)ethoxy]methyl}pentanedioic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)COCCOCC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16O8/c11-8(12)3-7(4-9(13)14)5-17-1-2-18-6-10(15)16/h7H,1-6H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=MBNNMBGKEOZFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579081
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579081
SCANS=635
103.0	60.0
109.0	20.0
127.0	90.0
145.0	100.0
171.0	10.0
229.0	5.0
247.0	5.0
265.0	20.0
287.0	15.0
303.0	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579082
PEPMASS=295.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00028 Dicarboxyl-2Et-A4EO3|Dicarboxyl-2Ethyl-A4EO3|3-({2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}methyl)pentanedioic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OCCOCCOCCOCC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C12H22O8/c13-1-2-18-3-4-19-5-6-20-9-10(7-11(14)15)8-12(16)17/h10,13H,1-9H2,(H,14,15)(H,16,17)
INCHIAUX=HRIGDWRZOSHVQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579082
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579082
SCANS=636
45.0	30.0
89.0	75.0
133.0	80.0
171.0	100.0
215.0	5.0
259.0	25.0
277.0	10.0
295.0	20.0
317.0	35.0
333.0	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579083
PEPMASS=337.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00029 A9PE2C|NPEO1-OCH2COOCH3|Nonylphenyl-ethoxylate-OCH2COOCH3 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(OC)COCCOc1ccc(cc1)CCCCCCCCC
INCHI=InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)24-16-15-23-17-20(21)22-2/h11-14H,3-10,15-17H2,1-2H3
INCHIAUX=IKIJTQLMHCEGJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579083
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579083
SCANS=637
57.0	50.0
59.0	10.0
71.0	100.0
73.0	5.0
85.0	50.0
87.0	5.0
116.0	5.0
117.0	85.0
121.0	10.0
127.0	30.0
128.0	5.0
151.0	20.0
165.0	5.0
211.0	60.0
212.0	10.0
255.0	5.0
337.0	5.0
359.0	35.0
375.0	15.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579084
PEPMASS=381.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00030 CA8PE2C [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(OC)CCCCCCCCc1ccc(OCCOCC(=O)OC)cc1
INCHI=InChI=1S/C21H32O6/c1-24-20(22)10-8-6-4-3-5-7-9-18-11-13-19(14-12-18)27-16-15-26-17-21(23)25-2/h11-14H,3-10,15-17H2,1-2H3
INCHIAUX=RKRJIGZOXDCZOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579084
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579084
SCANS=638
55.0	5.0
59.0	5.0
69.0	10.0
83.0	5.0
97.0	65.0
98.0	5.0
111.0	20.0
117.0	40.0
121.0	10.0
139.0	100.0
140.0	15.0
151.0	15.0
171.0	100.0
172.0	10.0
211.0	15.0
349.0	25.0
350.0	5.0
361.0	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579085
PEPMASS=325.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00031 CA5PE2C|7-{4-[2-(carboxymethoxy)ethoxy]phenyl}heptanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(O)CCCCCCc1ccc(OCCOCC(=O)O)cc1
INCHI=InChI=1S/C17H24O6/c18-16(19)6-4-2-1-3-5-14-7-9-15(10-8-14)23-12-11-22-13-17(20)21/h7-10H,1-6,11-13H2,(H,18,19)(H,20,21)
INCHIAUX=INTYAEINDNYRNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579085
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579085
SCANS=639
55.0	5.0
69.0	15.0
83.0	20.0
103.0	20.0
111.0	15.0
121.0	20.0
129.0	30.0
147.0	15.0
177.0	35.0
187.0	10.0
205.0	5.0
223.0	60.0
224.0	5.0
261.0	65.0
262.0	10.0
307.0	100.0
308.0	20.0
325.0	15.0
347.0	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579086
PEPMASS=353.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00032 CA6PE2C [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(OC)CCCCCCc1ccc(OCCOCC(=O)OC)cc1
INCHI=InChI=1S/C19H28O6/c1-22-18(20)8-6-4-3-5-7-16-9-11-17(12-10-16)25-14-13-24-15-19(21)23-2/h9-12H,3-8,13-15H2,1-2H3
INCHIAUX=AWCKHGHJGUQVSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579086
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579086
SCANS=640
55.0	5.0
59.0	15.0
69.0	20.0
83.0	85.0
84.0	5.0
111.0	65.0
117.0	35.0
121.0	5.0
143.0	100.0
144.0	10.0
151.0	5.0
177.0	10.0
211.0	5.0
231.0	5.0
237.0	10.0
261.0	30.0
262.0	5.0
321.0	20.0
322.0	5.0
353.0	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579087
PEPMASS=325.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-Q
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00033 CA6PE2 [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(OC)CCCCCCc1ccc(OCCOCCO)cc1
INCHI=InChI=1S/C18H28O5/c1-21-18(20)7-5-3-2-4-6-16-8-10-17(11-9-16)23-15-14-22-13-12-19/h8-11,19H,2-7,12-15H2,1H3
INCHIAUX=RRPVDZMCSBPRCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579087
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579087
SCANS=641
45.0	15.0
55.0	10.0
69.0	20.0
83.0	100.0
89.0	10.0
111.0	60.0
121.0	15.0
143.0	70.0
147.0	20.0
165.0	10.0
209.0	60.0
210.0	10.0
231.0	10.0
249.0	5.0
293.0	25.0
325.0	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579088
PEPMASS=313.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-UPLC-ESI-QTOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00034 8phiC9SPC|Methyl-(septylcarboxy)-sulfophenyl carboxylic acid|8-(4-sulfophenyl)nonanoic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(C)CCCCCCC(=O)O
INCHI=InChI=1S/C15H22O5S/c1-12(6-4-2-3-5-7-15(16)17)13-8-10-14(11-9-13)21(18,19)20/h8-12H,2-7H2,1H3,(H,16,17)(H,18,19,20)
INCHIAUX=ZXGROFOELRCPHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579088
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579088
SCANS=642
80.9689	1.0
170.0022	10.0
183.0115	100.0
184.0167	10.0
253.0904	10.0
313.1106	45.0
314.1148	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579089
PEPMASS=313.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-UPLC-ESI-QTOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00035 6phiC9SPC|Propyl-(pentylcarboxy)-sulfophenyl carboxylic acid|6-(4-sulfophenyl)nonanoic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(CCC)CCCCC(=O)O
INCHI=InChI=1S/C15H22O5S/c1-2-5-12(6-3-4-7-15(16)17)13-8-10-14(11-9-13)21(18,19)20/h8-12H,2-7H2,1H3,(H,16,17)(H,18,19,20)
INCHIAUX=OKAXESGQNYIPGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579089
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579089
SCANS=643
80.9739	1.0
170.0042	5.0
183.0115	90.0
197.027	65.0
198.0349	15.0
239.0736	5.0
313.1102	100.0
314.1152	15.0
315.1117	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579090
PEPMASS=383.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-UPLC-ESI-QTOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00036 4MeC13SPC|4-Methyl-C13-sulfophenyl carboxylic acid|4-methyl-11-(4-sulfophenyl)tridecanoic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(CC)CCCCCCC(C)CCC(=O)O
INCHI=InChI=1S/C20H32O5S/c1-3-17(18-11-13-19(14-12-18)26(23,24)25)9-7-5-4-6-8-16(2)10-15-20(21)22/h11-14,16-17H,3-10,15H2,1-2H3,(H,21,22)(H,23,24,25)
INCHIAUX=OCCKBUPQXDPXPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579090
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579090
SCANS=644
170.002	5.0
183.0115	90.0
184.0202	10.0
253.1002	10.0
267.1034	5.0
365.1848	10.0
383.1887	100.0
384.1974	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579091
PEPMASS=297.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-HPLC-ESI-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00037 C10LAS|C10-linear alkylbenzyl sulfonate|4-(decan-4-yl)benzenesulfonic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(CCC)CCCCCC
INCHI=InChI=1S/C16H26O3S/c1-3-5-6-7-9-14(8-4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19)
INCHIAUX=NANHIUZYPFDGJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579091
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579091
SCANS=645
183.0111	5.0
236.1044	10.0
249.1526	1.0
297.1525	100.0
298.158	15.0
299.1499	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579092
PEPMASS=285.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-HPLC-ESI-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00038 C7SPC|C7-sulfophenyl carboxylates|4-(decan-4-yl)benzenesulfonic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc(cc1)C(CCC)CCC(=O)O
INCHI=InChI=1S/C13H18O5S/c1-2-3-10(6-9-13(14)15)11-4-7-12(8-5-11)19(16,17)18/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,14,15)(H,16,17,18)
INCHIAUX=DBANCWXFGWHFPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579092
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579092
SCANS=646
183.0116	10.0
225.0578	1.0
236.1037	1.0
285.079	100.0
286.0839	15.0
307.0618	10.0
308.0616	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579093
PEPMASS=277.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-HPLC-ESI-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:LIT00039 NPEC1|Nonylphenyl-monoethoxylate-carboxylic acid|(4-nonylphenoxy)acetic acid [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(O)COc1ccc(cc1)CCCCCCCCC
INCHI=InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)
INCHIAUX=NISAHDHKGPWBEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579093
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579093
SCANS=647
112.9889	1.0
219.1749	100.0
220.1773	20.0
236.1024	5.0
277.1735	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579095
PEPMASS=168.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA000103 Carbazole|9H-carbazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)c1ccccc1[nH]2
INCHI=InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H
INCHIAUX=UJOBWOGCFQCDNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579095
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579095
SCANS=649
141.0699	2764.4
167.0727	2191.9
168.0808	1723573.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579098
PEPMASS=120.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA000203 Benzotriazole|2H-benzotriazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC=C2C(=C1)NN=N2
INCHI=InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIAUX=QRUDEWIWKLJBPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579098
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579098
SCANS=652
65.0384	56927.75947
92.0494	179912.9
120.0551	5754.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579103
PEPMASS=199.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA000501 IQ|3-methylimidazo[4,5-f]quinolin-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cn1c2c(c3c(cc2)nccc3)nc1N
INCHI=InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)
INCHIAUX=ARZWATDYIYAUTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579103
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579103
SCANS=657
130.0649	135008.6
131.0602	848069.6
157.0759	1493583.1
158.0711	6851377.0
170.0712	99724.2
172.0868	111048.8
182.0712	2220715.1
183.0789	127365.9
184.0742	22140432.9
199.0976	95918266.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579105
PEPMASS=199.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA000503 IQ|3-methylimidazo[4,5-f]quinolin-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cn1c2c(c3c(cc2)nccc3)nc1N
INCHI=InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)
INCHIAUX=ARZWATDYIYAUTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579105
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579105
SCANS=659
92.0131	1557.2
130.0648	2548.9
131.0602	11710.2
157.076	24825.4
158.0712	115879.6
172.0868	1951.0
182.0712	32154.1
183.0791	1667.6
184.0742	359566.4
199.0977	50263.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579107
PEPMASS=214.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA000601 MeIQX|3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cc1cnc2ccc3c(c2n1)nc(n3C)N
INCHI=InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)
INCHIAUX=DVCCCQNKIYNAKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579107
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579107
SCANS=661
146.0714	457890.4
156.0558	112370.8
160.0871	86484.8
172.0871	634183.0
173.0823	6125669.5
185.0824	102938.3
187.0979	1803059.6
197.0823	1739716.5
198.0902	94169.0
199.0853	5313856.4
214.1088	45092228.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579108
PEPMASS=214.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA000603 MeIQX|3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cc1cnc2ccc3c(c2n1)nc(n3C)N
INCHI=InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)
INCHIAUX=DVCCCQNKIYNAKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579108
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579108
SCANS=662
146.0709	31128.9
156.0553	9947.4
158.071	1886.1
160.0866	7316.7
161.0818	5802.6
170.0708	4806.3
172.0866	73732.0
173.0818	452661.7
185.0817	8412.8
186.0894	2254.0
187.0974	163381.8
188.0925	11222.8
197.0817	182858.6
198.0773	3056.3
198.0896	12802.0
199.0847	523906.4
212.0925	2089.9
214.108	195678.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579110
PEPMASS=183.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA000701 HARMAN|1-methyl-9H-pyrido[3,4-b]indole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cc1nccc2c1[nH]c1ccccc21
INCHI=InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIAUX=PSFDQSOCUJVVGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579110
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579110
SCANS=664
115.0541	485225.6
142.065	782245.7
156.0807	218009.8
167.0603	241719.6
168.0681	1205025.3
183.0915	216311529.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579112
PEPMASS=184.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA000801 A alpha C|9H-pyrido[2,3-b]indol-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)c1c([nH]2)nc(cc1)N
INCHI=InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)
INCHIAUX=FJTNLJLPLJDTRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579112
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579112
SCANS=666
157.076	537178.4
167.0603	5878040.1
184.0868	16857393.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579113
PEPMASS=184.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA000803 A alpha C|9H-pyrido[2,3-b]indol-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)c1c([nH]2)nc(cc1)N
INCHI=InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)
INCHIAUX=FJTNLJLPLJDTRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579113
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579113
SCANS=667
143.0724	1726.2
157.0757	89241.0
167.06	781147.4
184.0865	1346644.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579115
PEPMASS=225.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA000901 PHIP|1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cn1c2c(ncc(c2)c2ccccc2)nc1N
INCHI=InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
INCHIAUX=UQVKZNNCIHJZLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579115
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579115
SCANS=669
140.0495	94995.9
142.065	69850.0
143.0729	70262.8
147.0664	165299.3
157.076	255500.0
167.0603	352147.3
181.076	212015.7
183.0916	337191.3
184.0869	307677.6
198.1025	127555.3
208.0869	1013618.3
210.0899	5599981.7
225.1134	51609171.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579116
PEPMASS=225.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA000903 PHIP|1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cn1c2c(ncc(c2)c2ccccc2)nc1N
INCHI=InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
INCHIAUX=UQVKZNNCIHJZLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579116
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579116
SCANS=670
115.0537	2440.6
140.0492	8442.2
142.0649	7314.4
143.0727	6933.6
147.0663	15961.9
154.065	4057.7
156.0805	2378.6
157.0758	28434.9
165.0767	5823.3
167.0602	37942.3
168.068	3430.6
171.0916	3112.6
181.0758	20996.2
183.0914	37432.3
184.0866	32700.0
185.0707	3126.7
191.0601	2762.6
198.1022	14500.4
208.0865	103985.7
209.0816	4261.0
210.0895	581907.0
225.1128	2358712.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579117
PEPMASS=223.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA000904 PHIP|1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cn1c2c(ncc(c2)c2ccccc2)nc1N
INCHI=InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
INCHIAUX=UQVKZNNCIHJZLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579117
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579117
SCANS=671
117.0333	2332.6
128.0629	2600.2
208.075	264782.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579118
PEPMASS=230.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001001 Benz[c]acridine|benzo[a]acridine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)ccc1nc3ccccc3cc21
INCHI=InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-17-15(14)11-13-6-2-4-8-16(13)18-17/h1-11H
INCHIAUX=JEGZRTMZYUDVBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579118
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579118
SCANS=672
202.0777	80314.7
229.0879	71095.4
230.0964	51867113.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579119
PEPMASS=230.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001003 Benz[c]acridine|benzo[a]acridine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)ccc1nc3ccccc3cc21
INCHI=InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-17-15(14)11-13-6-2-4-8-16(13)18-17/h1-11H
INCHIAUX=JEGZRTMZYUDVBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579119
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579119
SCANS=673
70.0288	1126.3
202.0778	4815.3
228.0802	1940.4
230.0962	542746.6
231.0995	191539.9031
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579120
PEPMASS=181.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001101 9-Fluorenone|fluoren-9-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)c1ccccc1C2=O
INCHI=InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
INCHIAUX=YLQWCDOCJODRMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579120
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579120
SCANS=674
152.0621	160922.8
153.0699	8243761.5
181.0648	10989196.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579121
PEPMASS=181.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001103 9-Fluorenone|fluoren-9-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)c1ccccc1C2=O
INCHI=InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
INCHIAUX=YLQWCDOCJODRMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579121
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579121
SCANS=675
80.0368	1159.4
152.062	13553.3
153.0698	839205.0
181.0646	52199.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579122
PEPMASS=231.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001201 Benzanthrone|benzo[a]phenalen-7-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)c1cccc3c1c(ccc3)C2=O
INCHI=InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H
INCHIAUX=HUKPVYBUJRAUAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579122
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579122
SCANS=676
202.0775	142080.0
203.0853	335821.4
213.0579	6492.7
231.0804	141671.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579123
PEPMASS=231.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001203 Benzanthrone|benzo[a]phenalen-7-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)c1cccc3c1c(ccc3)C2=O
INCHI=InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H
INCHIAUX=HUKPVYBUJRAUAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579123
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579123
SCANS=677
149.0263	1639.8
202.0777	235022.0
203.0855	582215.8
229.0758	2261.1
231.0802	765309.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579124
PEPMASS=173.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001303 1-naphthalenecarboxaldehyde, 2-hydroxy|2-hydroxynaphthalene-1-carbaldehyde [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)ccc(c2C=O)O
INCHI=InChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H
INCHIAUX=NTCCNERMXRIPTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579124
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579124
SCANS=678
90.0102	1295.7
117.0705	66814.21988
145.0657	1262608.714
155.0614	92453.4935
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579126
PEPMASS=205.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001401 4H-cyclopenta[def]phenanthrene-4-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C4c2cccc1ccc3c(c12)c4ccc3
INCHI=InChI=1S/C15H8O/c16-15-11-5-1-3-9-7-8-10-4-2-6-12(15)14(10)13(9)11/h1-8H
INCHIAUX=IFCBMPOMNSORDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579126
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579126
SCANS=680
176.0616	12046.0
177.0699	4215532.2
205.0647	106249.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579127
PEPMASS=205.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001403 4H-cyclopenta[def]phenanthrene-4-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C4c2cccc1ccc3c(c12)c4ccc3
INCHI=InChI=1S/C15H8O/c16-15-11-5-1-3-9-7-8-10-4-2-6-12(15)14(10)13(9)11/h1-8H
INCHIAUX=IFCBMPOMNSORDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579127
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579127
SCANS=681
176.0617	305875.3
177.0701	43616377.0
195.0807	740120.3211
205.0649	60147798.8
206.0681	5017350.088
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579128
PEPMASS=183.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001501 Benzophenone|diphenylmethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
INCHIAUX=RWCCWEUUXYIKHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579128
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579128
SCANS=682
77.0386	348485.0
105.0334	30266468.4
183.0805	468124.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579129
PEPMASS=183.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001503 Benzophenone|diphenylmethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
INCHIAUX=RWCCWEUUXYIKHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579129
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579129
SCANS=683
77.0386	128164.8
105.0335	13335897.9
183.0806	274264.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579130
PEPMASS=276.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001601 3-nitrobenzanthrone|3-nitrobenzo[b]phenalen-7-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)c1c3c(c(cc1)[N+](=O)[O-])cccc3C2=O
INCHI=InChI=1S/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H
INCHIAUX=QAJOWHGESRCVLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579130
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579130
SCANS=684
123.0229	5390.1
209.9827	6367.5
218.0728	46113.8
230.0728	3009779.6
231.0674	5417.8
233.0605	8965.7
246.0678	2943895.6
259.0632	709671.7
276.0666	8410.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579131
PEPMASS=276.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001603 3-nitrobenzanthrone|3-nitrobenzo[b]phenalen-7-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)c1c3c(c(cc1)[N+](=O)[O-])cccc3C2=O
INCHI=InChI=1S/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H
INCHIAUX=QAJOWHGESRCVLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579131
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579131
SCANS=685
189.0694	4375.4
201.0656	5521.3
202.0735	2895.0
202.078	3017.9
229.0658	5982.4
230.0738	2294158.009
231.0689	5273.5
246.0688	2261234.022
259.0641	560718.0
276.0668	3936.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579132
PEPMASS=275.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001605 3-nitrobenzanthrone|3-nitrobenzo[b]phenalen-7-one [M]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)c1c3c(c(cc1)[N+](=O)[O-])cccc3C2=O
INCHI=InChI=1S/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H
INCHIAUX=QAJOWHGESRCVLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579132
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579132
SCANS=686
244.0528	11136.5
245.0605	8347665.3
246.0559	16629.9
247.0635	53671.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579133
PEPMASS=226.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001701 2-nitro-9-fluorenone|2-nitrofluoren-9-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)c1c(C2=O)cc(cc1)[N+](=O)[O-]
INCHI=InChI=1S/C13H7NO3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7H
INCHIAUX=AJEAHBZZHSLIQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579133
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579133
SCANS=687
140.997	5484.5
167.0241	4987.0
168.057	20398.1
180.057	205224.0
196.0477	14115.9
196.0514	9650.4
209.047	16717.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579134
PEPMASS=226.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001703 2-nitro-9-fluorenone|2-nitrofluoren-9-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)c1c(C2=O)cc(cc1)[N+](=O)[O-]
INCHI=InChI=1S/C13H7NO3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7H
INCHIAUX=AJEAHBZZHSLIQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579134
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579134
SCANS=688
168.0571	168846.6
179.0489	2830.0
180.0571	1673882.0
194.0602	1879.2
196.0519	110427.5
207.0553	36296.9
209.0471	214965.8
226.0499	2301.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579138
PEPMASS=209.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA001903 9,10-Phenanthrenedione|phenanthrene-9,10-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)c1ccccc1C(=O)C2=O
INCHI=InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H
INCHIAUX=YYVYAPXYZVYDHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579138
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579138
SCANS=692
153.07	10323.2
181.0649	9695901.0
209.0597	50560.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579139
PEPMASS=148.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002001 1H-Isoindole-1,3(2H)-dione|isoindole-1,3-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)C(=O)NC2=O
INCHI=InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)
INCHIAUX=XKJCHHZQLQNZHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579139
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579139
SCANS=693
80.022	6100.6
101.0381	6595.4
130.0287	860983.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579142
PEPMASS=259.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002101 1,4-Chrysenequinone|chrysene-1,4-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C\4c3c(ccc2c1ccccc1ccc23)C(=O)/C=C/4
INCHI=InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H
INCHIAUX=UORKIKBNUWJNJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579142
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579142
SCANS=696
189.0699	53063.8
202.0771	10518.1
203.0855	129235.1
215.0364	9143.7
215.0856	29768.0
217.0649	103481.6
227.0008	15307.6
227.073	9729.1
231.0806	7591389.7
241.0649	14584.6
242.0726	10695.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579143
PEPMASS=259.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002103 1,4-Chrysenequinone|chrysene-1,4-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C\4c3c(ccc2c1ccccc1ccc23)C(=O)/C=C/4
INCHI=InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H
INCHIAUX=UORKIKBNUWJNJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579143
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579143
SCANS=697
189.0693	2012.5
203.085	9152.2
217.0642	5615.5
231.0796	416199.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579146
PEPMASS=259.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002203 5,6-Chrysenequinone|chrysene-5,6-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C3c4c(c2c(c1ccccc1cc2)C3=O)cccc4
INCHI=InChI=1S/C18H10O2/c19-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)18(17)20/h1-10H
INCHIAUX=HZGMNNQOPOLCIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579146
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579146
SCANS=700
189.0701	28798.4
202.0769	7951.5
203.0857	69185.2
215.0857	3835.7
217.0648	51647.6
231.0803	3506822.5
241.0647	5888.7
242.0725	4222.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579147
PEPMASS=241.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002301 1,5-dihydroxyanthraquinone|1,5-dihydroxyanthracene-9,10-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C2c1c(cccc1O)C(=O)c3c2cccc3O
INCHI=InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H
INCHIAUX=JPICKYUTICNNNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579147
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579147
SCANS=701
77.0385	41703.8
93.0209	6181.2
103.0177	8377.2
105.0447	7155.0
121.0284	892273.0
129.0702	8112.8
134.06	55677.2
141.0699	291380.2
147.0078	11483.5
151.0544	8307.7
152.062	14522.2
153.0697	15812.6
155.049	5120.6
157.0648	88327.4
167.0491	25868.1
169.0648	174064.3
179.049	10304.6
185.0597	315712.2
195.0439	46584.6
197.0597	128615.3
199.0389	202756.2
213.0546	2113816.9
223.0391	112946.0
223.0503	36766.7
241.0497	164820.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579148
PEPMASS=241.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002303 1,5-dihydroxyanthraquinone|1,5-dihydroxyanthracene-9,10-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C2c1c(cccc1O)C(=O)c3c2cccc3O
INCHI=InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H
INCHIAUX=JPICKYUTICNNNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579148
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579148
SCANS=702
121.029	135123.2
141.0706	43464.78987
185.0608	46430.29526
213.0557	305942.6
223.04	11398.4
241.0506	21703.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579149
PEPMASS=225.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002401 2-Hydroxyanthraquinone|2-hydroxyanthracene-9,10-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O
INCHI=InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H
INCHIAUX=GCDBEYOJCZLKMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579149
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579149
SCANS=703
77.0385	9026.9
105.0334	67383.7
141.0698	17092.1
152.0616	10292.5
153.0698	80119.8
169.0648	64927.6
179.0489	7566.9
181.0649	16602.4
183.044	34248.3
184.0057	13147.0
197.0596	395682.0
207.0438	16697.6
225.0546	38056.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579150
PEPMASS=223.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002402 2-Hydroxyanthraquinone|2-hydroxyanthracene-9,10-dione [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O
INCHI=InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H
INCHIAUX=GCDBEYOJCZLKMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579150
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579150
SCANS=704
154.0377	6104.4
195.0452	512556.4
223.0398	484329.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579151
PEPMASS=225.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002403 2-Hydroxyanthraquinone|2-hydroxyanthracene-9,10-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O
INCHI=InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H
INCHIAUX=GCDBEYOJCZLKMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579151
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579151
SCANS=705
77.0385	32082.8
95.049	1853.2
105.0334	192876.5
119.0125	2940.3
141.0698	64677.9
151.0543	14200.2
152.0621	48222.7
153.0699	238570.2
169.0648	193798.2
178.0496	1356.7
178.0657	1543.2
179.0491	16132.8
179.0603	1760.6
181.0648	41846.0
183.044	103249.3
193.0649	3165.4
197.0596	1072642.4
207.0439	46555.1
207.0552	9636.4
225.0543	101697.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579152
PEPMASS=225.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002501 1-Hydroxyanthraquinone|1-hydroxyanthracene-9,10-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)C(=O)c1c(C2=O)c(ccc1)O
INCHI=InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
INCHIAUX=BTLXPCBPYBNQNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579152
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579152
SCANS=706
77.0387	2830.5
105.0336	21403.1
141.07	5787.4
151.0545	871.5
152.0622	6045.2
153.0701	25867.4
169.065	20476.2
179.0495	2483.1
181.065	6149.7
183.0443	11132.6
197.0599	116007.7
207.0442	4894.1
207.0555	1116.6
225.055	15404.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579153
PEPMASS=223.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002502 1-Hydroxyanthraquinone|1-hydroxyanthracene-9,10-dione [M-H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)C(=O)c1c(C2=O)c(ccc1)O
INCHI=InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
INCHIAUX=BTLXPCBPYBNQNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579153
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579153
SCANS=707
152.023	6341.6
195.0451	87714.9
223.0393	7438.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579154
PEPMASS=225.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002503 1-Hydroxyanthraquinone|1-hydroxyanthracene-9,10-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)C(=O)c1c(C2=O)c(ccc1)O
INCHI=InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
INCHIAUX=BTLXPCBPYBNQNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579154
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579154
SCANS=708
77.0385	42807.9
95.049	2821.1
105.0334	242786.7
119.0127	3558.5
141.0698	77940.5
151.0543	15691.2
152.062	61280.3
153.0699	291086.9
169.0648	238971.3
179.0491	19902.2
179.0603	2387.0
181.0648	49556.2
183.044	130196.7
197.0596	1342026.4
207.0439	56480.2
207.0551	17196.0
225.0543	238243.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579156
PEPMASS=233.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002603 1,3-diaminopyrene|pyrene-1,3-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1cc2ccc3c(cc(c4c3c2c(c1)cc4)N)N
INCHI=InChI=1S/C16H12N2/c17-13-8-14(18)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H,17-18H2
INCHIAUX=WOFKFNZIJZWWPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579156
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579156
SCANS=710
189.07	171315.3
215.0726	16631.1
216.0806	7894856.8
217.0883	754744.9
232.0993	10911.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579158
PEPMASS=233.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002703 1,8-diaminopyrene|pyrene-1,8-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c4cc2ccc1ccc(N)c3c1c2c(cc3)c4N
INCHI=InChI=1S/C16H12N2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H,17-18H2
INCHIAUX=BLYOXQBERINFDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579158
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579158
SCANS=712
216.0811	397068.1
217.0887	7337664.8
231.0917	11180.0
232.0995	33269.5
233.1073	21995.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579159
PEPMASS=220.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002801 2-Naphthalenamine, N-phenyl-|N-phenylnaphthalen-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c3c(Nc1ccccc1)cc2ccccc2c3
INCHI=InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H
INCHIAUX=KEQFTVQCIQJIQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579159
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579159
SCANS=713
65.0385	58291.6
92.0496	1855749.7
93.0575	28331.6
104.0496	126302.0
115.0543	1125276.3
117.07	114642.0
128.0622	940796.4
142.0653	3739951.9
143.0731	6964755.4
165.07	27397.3
167.0859	29294.8
178.078	227032.1
179.0859	203094.0
191.0732	146843.8
191.0857	97966.7
192.081	56485.9
193.1014	772548.0
202.0779	156002.1
203.0858	2975890.3
204.081	873697.6
204.0936	205165.7
205.0888	6979077.2
217.0891	433887.9
218.0967	171430.7
220.1122	25711932.1
231.0921	52366.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579160
PEPMASS=220.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002803 2-Naphthalenamine, N-phenyl-|N-phenylnaphthalen-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c3c(Nc1ccccc1)cc2ccccc2c3
INCHI=InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H
INCHIAUX=KEQFTVQCIQJIQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579160
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579160
SCANS=714
65.0385	15656.6
92.0495	595215.2
93.0574	10989.5
104.0495	54097.5
115.0542	406606.4
117.0699	47024.8
128.0621	306208.6
142.0653	1191018.3
143.073	3198765.1
165.07	11587.5
167.0857	10344.5
178.0779	71974.5
179.0857	69338.0
191.0732	38074.3
191.0857	32955.5
192.0811	13565.3
193.1014	268430.5
202.0779	55026.2
203.0857	1076567.6
204.0809	251254.6
204.0935	74543.3
205.0887	1761271.5
217.0887	118856.5
218.0964	65941.4
219.1042	10822.3
220.1119	8464291.0
231.0914	18455.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579161
PEPMASS=216.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002901 Atrazine|6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNc1nc(nc(n1)Cl)NC(C)C
INCHI=InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIAUX=MXWJVTOOROXGIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579161
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579161
SCANS=715
68.0242	243950.9
79.0057	203695.9
96.0556	1225319.6
104.001	845190.1
132.0323	396300.8
138.0774	210443.2
138.1026	1010814.6
146.0228	651519.7
146.048	560218.9
174.0541	54918539.0
180.1243	133625.6
188.0697	386358.8
216.101	23233561.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579162
PEPMASS=216.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA002903 Atrazine|6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNc1nc(nc(n1)Cl)NC(C)C
INCHI=InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIAUX=MXWJVTOOROXGIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579162
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579162
SCANS=716
79.0056	23769.2
96.0555	151418.5
104.0008	105524.7
132.032	51825.3
138.0772	24927.7
138.1023	156731.1
146.0226	79558.2
146.0478	93268.2
174.0539	7641066.6
180.124	17089.6
188.0695	54280.0
216.1006	353656.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579163
PEPMASS=237.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA003001 Carbamazepine|benzo[b][1]benzazepine-11-carboxamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)C=Cc1ccccc1N2C(=O)N
INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579163
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579163
SCANS=717
192.0811	1409892.7
193.0886	61749.8
194.0965	22825817.6
220.076	1566804.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579164
PEPMASS=237.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA003003 Carbamazepine|benzo[b][1]benzazepine-11-carboxamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)C=Cc1ccccc1N2C(=O)N
INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579164
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579164
SCANS=718
192.0809	551893.1
193.0884	21059.5
194.0964	9522003.0
220.0754	684852.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579166
PEPMASS=326.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA003201 Benalaxyl|methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(N(c1c(cccc1C)C)C(C(=O)OC)C)Cc2ccccc2
INCHI=InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3
INCHIAUX=CJPQIRJHIZUAQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579166
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579166
SCANS=720
121.0887	29240.8
148.1123	1071600.9
208.1334	3530662.9
266.1546	2862061.3
294.15	22956894.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579167
PEPMASS=326.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA003203 Benalaxyl|methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(N(c1c(cccc1C)C)C(C(=O)OC)C)Cc2ccccc2
INCHI=InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3
INCHIAUX=CJPQIRJHIZUAQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579167
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579167
SCANS=721
121.0888	7164.1
148.1124	249269.4
208.1335	1079100.0
266.154	847714.2
294.1488	7076012.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579168
PEPMASS=241.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA003301 N,N`-dimethyl-N,N`-diphenylurea|1,3-dimethyl-1,3-diphenylurea [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(N(c1ccccc1)C)N(c2ccccc2)C
INCHI=InChI=1S/C15H16N2O/c1-16(13-9-5-3-6-10-13)15(18)17(2)14-11-7-4-8-12-14/h3-12H,1-2H3
INCHIAUX=ADCBKYIHQQCFHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579168
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579168
SCANS=722
77.0386	127540.4
79.0542	159424.2
106.065	6482992.6
119.0362	107485.7
134.0599	91352475.3
184.1076	95713.8
241.1336	1038569.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579169
PEPMASS=241.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA003303 N,N`-dimethyl-N,N`-diphenylurea|1,3-dimethyl-1,3-diphenylurea [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(N(c1ccccc1)C)N(c2ccccc2)C
INCHI=InChI=1S/C15H16N2O/c1-16(13-9-5-3-6-10-13)15(18)17(2)14-11-7-4-8-12-14/h3-12H,1-2H3
INCHIAUX=ADCBKYIHQQCFHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579169
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579169
SCANS=723
77.0384	3901.8
106.0658	211065.5136
134.0609	3714422.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579170
PEPMASS=248.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA003403 1-nitropyrene [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=[O-][N+](=O)c4ccc2ccc1cccc3c1c2c4cc3
INCHI=InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
INCHIAUX=ALRLPDGCPYIVHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579170
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579170
SCANS=724
190.0783	21232.4
200.0612	24918.4
201.0696	126638.3
202.0781	2658928.1
217.0653	41841.0
218.073	570859.4
231.068	16959462.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579171
PEPMASS=247.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA003405 1-nitropyrene [M]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=[O-][N+](=O)c4ccc2ccc1cccc3c1c2c4cc3
INCHI=InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
INCHIAUX=ALRLPDGCPYIVHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579171
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579171
SCANS=725
198.0222	6113.7
217.0655	4934785.7
247.0635	109449.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579172
PEPMASS=293.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA003503 1,8-dinitropyrene [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=[O-][N+](=O)c4ccc2ccc1ccc([N+]([O-])=O)c3c1c2c4cc3
INCHI=InChI=1S/C16H8N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H
INCHIAUX=BLYXNIHKOMELAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579172
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579172
SCANS=726
191.0734	9120.1
217.065	18422.2
219.0681	8016.0
233.0599	16685.8
235.0628	9004.4
246.0551	61793.4
247.0629	740407.9
259.0503	9769.0
263.0579	59730.6
276.053	5179512.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579174
PEPMASS=153.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA003605 4-methyl-2-nitrophenol [M]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cc1cc(c(cc1)O)[N+](=O)[O-]
INCHI=InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
INCHIAUX=SYDNSSSQVSOXTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579174
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579174
SCANS=728
75.0239	2086.1
123.0451	14374.8
136.0403	13780.0
138.0195	5375.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579175
PEPMASS=191.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA003701 4-Nitroquinoline 1-oxide|4-nitro-1-oxidoquinolin-1-ium [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)c(cc[n+]2[O-])[N+](=O)[O-]
INCHI=InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
INCHIAUX=YHQDZJICGQWFHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579175
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579175
SCANS=729
77.0387	230172.7
90.0465	516441.0
91.0418	117028.9
104.0496	975024.7
105.0448	26183.0
105.0574	137142.3
116.0496	198784.0
117.0574	421586.9
132.0445	146333.0
133.0523	167640.4
143.0606	128078.8
144.0446	338212.2
145.0524	4161363.8
160.0396	129514.7
161.0473	19046784.4
191.0453	607657.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579176
PEPMASS=191.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA003703 4-Nitroquinoline 1-oxide|4-nitro-1-oxidoquinolin-1-ium [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)c(cc[n+]2[O-])[N+](=O)[O-]
INCHI=InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
INCHIAUX=YHQDZJICGQWFHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579176
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579176
SCANS=730
90.047	24890.34614
104.0501	46846.67354
117.058	22388.99185
131.0132	1372.9
144.0454	18033.96359
145.0532	220223.5213
160.0405	12276.71571
161.0483	1064055.929
174.0436	173911.0456
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579177
PEPMASS=190.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA003705 4-Nitroquinoline 1-oxide|4-nitro-1-oxidoquinolin-1-ium [M]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)c(cc[n+]2[O-])[N+](=O)[O-]
INCHI=InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
INCHIAUX=YHQDZJICGQWFHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579177
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579177
SCANS=731
116.0505	77212.4
118.0297	37338.6
131.0376	10250.3
132.0454	31617.2
142.0298	45165.8
143.0376	16135.8
144.0454	139322.2
159.0325	25732.4
160.0402	4994472.2
161.0355	11756.2
173.0355	19301.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579179
PEPMASS=182.033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA004005 2,4-dinitrotoluene|1-methyl-2,4-dinitrobenzene [M]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
INCHI=InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3
INCHIAUX=RMBFBMJGBANMMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579179
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579179
SCANS=733
65.9985	15689.8
78.0349	4031.3
106.0297	36774.5
107.0375	3299.4
117.0223	3104.6
118.0297	5590.0
122.0246	4767.0
123.0324	7415.8
124.0403	23777.7
134.0247	107720.2
135.0199	344694.9
136.0278	89686.7
137.0356	121312.5
152.0352	535552.3
153.0304	35347.5
164.0227	95279.6
165.0305	872680.7
166.0146	12150.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579181
PEPMASS=227.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA004205 Trinitrotoluene|2-methyl-1,3,5-trinitrobenzene [M]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
INCHI=InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
INCHIAUX=SPSSULHKWOKEEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579181
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579181
SCANS=735
76.0193	4373.4
88.0193	26372.1
89.0145	23194.2
91.0303	9685.2
92.0141	4659.4
93.0221	22791.4
94.0298	10227.1
96.0092	5336.9
101.0145	7097.6
105.022	5764.7
106.0299	6800.7
109.0169	8065.2
119.0251	8369.4
120.0091	30980.2
120.0218	8252.0
121.0296	13116.0
122.0248	16470.6
123.02	140236.7
123.0327	12310.0
124.0279	29358.3
133.0171	5455.6
134.0121	5293.5
134.0248	17237.3
135.0201	34045.0
136.0279	64705.7
137.0245	656433.7
139.0276	12289.8
141.0305	5418.2
146.0127	4632.6
150.0072	8534.2
150.0197	8954.1
151.015	298499.4
152.0228	192855.8
153.0306	8385.2
154.0146	6517.5
155.0101	6005.6
163.015	63810.1
164.0102	92998.1
166.0258	38910.6
167.0099	185589.8
167.0225	91457.9
168.0178	68284.4
169.0255	124872.6
179.0099	64362.3
180.0177	142219.0
181.0129	85814.3
181.0254	41429.3
182.0207	54389.8
192.0046	7826.5
197.0079	226791.7
197.0203	1042973.7
198.0156	71986.5
209.0077	17253.0
210.0155	4174341.8
210.9995	17844.6
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579182
PEPMASS=282.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA004305 Nitrofen|2,4-dichloro-1-(4-nitrophenoxy)benzene|NIP [M]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl
INCHI=InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H
INCHIAUX=XITQUSLLOSKDTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579182
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579182
SCANS=736
117.0584	2622.4
138.0196	620375.5
160.9566	3270.8
171.9806	106471.2
235.9796	5979.0
236.9879	8830.5
247.0038	35182.1
251.9747	31248.0
252.9785	8725.7
268.9757	2300.7
281.9727	14370.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579183
PEPMASS=219.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA004401 1-hydroxypyrene|pyren-1-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Oc4ccc2ccc1cccc3c1c2c4cc3
INCHI=InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H
INCHIAUX=BIJNHUAPTJVVNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579183
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579183
SCANS=737
85.0282	5294.3
161.0383	6672.1
171.0306	6808.7
191.0808	14372.6
191.0856	12551.7
201.0699	156961.0
202.0775	12255.4
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579185
PEPMASS=219.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA004403 1-hydroxypyrene|pyren-1-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Oc4ccc2ccc1cccc3c1c2c4cc3
INCHI=InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H
INCHIAUX=BIJNHUAPTJVVNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579185
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579185
SCANS=739
77.0385	3428.5
138.0343	1249.1
189.07	2675.9
190.0732	1434.2
190.0777	11262.3
191.0854	54499.8
201.0697	737100.5
202.0775	71741.4
203.1428	74078.10801
218.0722	3706.6
219.08	17724.0
229.0767	1515.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579186
PEPMASS=269.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA004501 3-hydroxybenzo(a)pyrene|benzo[a]pyren-3-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Oc5ccc3ccc2c1ccccc1cc4c2c3c5cc4
INCHI=InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H
INCHIAUX=SPUUWWRWIAEPDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579186
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579186
SCANS=740
177.0453	5741.8
239.0858	40104.2
241.0974	85041.2
251.0858	659340.9
252.0936	498820.5
267.0804	9518.2
268.0886	137033.2
269.0966	31666.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579188
PEPMASS=269.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA004503 3-hydroxybenzo(a)pyrene|benzo[a]pyren-3-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Oc5ccc3ccc2c1ccccc1cc4c2c3c5cc4
INCHI=InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H
INCHIAUX=SPUUWWRWIAEPDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579188
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579188
SCANS=742
239.0853	146477.4
240.0929	210707.3
241.1004	120289.7
251.0852	1783873.0
252.0929	1455119.9
255.0802	2583.4
267.08	21491.7
268.0878	258029.1
269.0957	31789.2
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579191
PEPMASS=145.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA004603 1-Naphthol|naphthalen-1-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC=C2C(=C1)C=CC=C2O
INCHI=InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
INCHIAUX=KJCVRFUGPWSIIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579191
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579191
SCANS=745
96.0076	1612.8
117.0697	687585.6
127.0541	10954.7
145.0647	60132.0
155.0604	232342.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579193
PEPMASS=173.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA004801 2-naphthoic acid|naphthalene-2-carboxylic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC=C2C=C(C=CC2=C1)C(=O)O
INCHI=InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)
INCHIAUX=UOBYKYZJUGYBDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579193
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579193
SCANS=747
117.0698	32364.1
145.0647	733628.1
147.0101	7809.6
155.0603	55810.7
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579195
PEPMASS=173.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA004803 2-naphthoic acid|naphthalene-2-carboxylic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC=C2C=C(C=CC2=C1)C(=O)O
INCHI=InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)
INCHIAUX=UOBYKYZJUGYBDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579195
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579195
SCANS=749
129.0697	32058.4
145.0647	1444.9
155.0488	1601.3
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579197
PEPMASS=253.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA004901 3,3`-dichlorobenzidine|4-(4-amino-3-chlorophenyl)-2-chloroaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc2cc(c1ccc(N)c(Cl)c1)ccc2N
INCHI=InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2
INCHIAUX=HUWXDEQWWKGHRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579197
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579197
SCANS=751
181.0762	270144.3
182.084	720121.5
190.042	57001.0
217.0529	15881990.3
218.0606	4901036.2
236.0032	42937.4
252.0221	60638.9
253.0298	105910.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579198
PEPMASS=253.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA004903 3,3`-dichlorobenzidine|4-(4-amino-3-chlorophenyl)-2-chloroaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc2cc(c1ccc(N)c(Cl)c1)ccc2N
INCHI=InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2
INCHIAUX=HUWXDEQWWKGHRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579198
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579198
SCANS=752
181.0761	58689.3
182.0839	146161.5
190.0419	11903.5
217.0525	3595328.9
218.0602	1104145.2
236.0025	13074.5
252.0213	18818.2
253.0289	17182.1
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579199
PEPMASS=195.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-ESI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA005001 Caffeine|1,3,7-trimethylpurine-2,6-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cn1cnc2c1c(=O)n(c(=O)n2C)C
INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579199
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579199
SCANS=753
69.0447	53164.3
83.0604	41299.3
110.0713	440879.6
111.0553	21824.4
138.0662	18687040.2
151.0979	86843.2
163.0615	42965.3
195.0877	3780814.9
END IONS

BEGIN IONS
TITLE=CCMSLIB00000579200
PEPMASS=195.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-APCI-ITFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:UA005003 Caffeine|1,3,7-trimethylpurine-2,6-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cn1cnc2c1c(=O)n(c(=O)n2C)C
INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000579200
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000579200
SCANS=754
69.0446	27687.7
83.0603	14192.7
93.0447	9620.4
108.0556	12172.5
110.0712	608078.2
111.0552	7776.3
120.0555	13246.0
122.0712	126364.1
124.0868	67334.0
134.0713	20272.5
135.0665	21335.3
136.0744	8570.0
138.0661	4684103.0
151.0978	1089946.7
163.0615	269228.6
180.0642	85332.1
181.072	61751.1
195.0876	1728805.8
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841362
PEPMASS=206.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET270101 CBDZ-M|Lobendazole|ethyl N-(1H-benzimidazol-2-yl)carbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(NC1=NC2=CC=CC=C2N1)OCC
INCHI=InChI=1S/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
INCHIAUX=OKOVSTKGUBOSTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841362
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841362
SCANS=1
59.049	4537.100098
99.080299	3353.0
101.059601	3190.5
115.075203	16411.699219
133.063293	3553.800049
134.070999	50005.101562
149.023499	9883.299805
160.050507	504931.1875
178.061096	823831.8125
206.092499	1879531.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841363
PEPMASS=206.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET270102 CBDZ-M|Lobendazole|ethyl N-(1H-benzimidazol-2-yl)carbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(NC1=NC2=CC=CC=C2N1)OCC
INCHI=InChI=1S/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
INCHIAUX=OKOVSTKGUBOSTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841363
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841363
SCANS=2
59.049099	2507.300049
65.038696	2050.899902
88.0392	1977.400024
101.0597	3953.0
115.075302	19560.099609
122.081398	2274.199951
133.063705	1896.400024
134.071198	188959.59375
149.023193	8485.0
160.050598	858665.125
162.102493	2365.600098
178.061203	1211751.25
181.987396	4415.100098
206.092606	1069842.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841364
PEPMASS=206.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET270103 CBDZ-M|Lobendazole|ethyl N-(1H-benzimidazol-2-yl)carbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(NC1=NC2=CC=CC=C2N1)OCC
INCHI=InChI=1S/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
INCHIAUX=OKOVSTKGUBOSTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841364
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841364
SCANS=3
56.0494	2433.800049
57.07	2388.399902
59.049099	3199.399902
74.059799	2676.199951
88.039101	1871.300049
88.075798	2354.0
115.075302	10371.799805
122.0812	2292.0
133.063599	12619.599609
134.071304	1028091.3125
149.0233	3562.300049
160.050598	1266717.625
162.102402	12689.700195
178.061096	889871.6875
206.092606	103347.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841365
PEPMASS=206.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET270104 CBDZ-M|Lobendazole|ethyl N-(1H-benzimidazol-2-yl)carbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(NC1=NC2=CC=CC=C2N1)OCC
INCHI=InChI=1S/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
INCHIAUX=OKOVSTKGUBOSTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841365
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841365
SCANS=4
56.0494	4293.0
58.065102	1972.900024
65.038597	2777.899902
74.059998	3429.5
81.07	2061.199951
87.044296	2621.100098
88.0755	14086.400391
92.0495	39076.101562
93.057404	7442.100098
93.069504	2305.800049
107.060303	4413.399902
108.088303	1938.900024
132.055496	34058.300781
133.063507	40403.601562
134.071198	1696101.875
135.054993	3176.199951
149.023407	3889.199951
160.050598	1345694.125
162.102493	7013.700195
178.061096	240659.90625
206.093201	3475.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841366
PEPMASS=206.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET270105 CBDZ-M|Lobendazole|ethyl N-(1H-benzimidazol-2-yl)carbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(NC1=NC2=CC=CC=C2N1)OCC
INCHI=InChI=1S/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
INCHIAUX=OKOVSTKGUBOSTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841366
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841366
SCANS=5
56.0494	3527.5
57.0336	2070.0
59.049198	2664.600098
65.038597	23801.699219
80.0494	9267.799805
88.075798	20171.599609
92.0494	191059.59375
93.057198	39965.0
105.044701	19609.599609
106.052696	2755.100098
107.060402	38693.300781
110.060097	2836.699951
117.044601	2433.699951
121.0401	2386.699951
125.084099	1867.599976
132.055603	147581.0
133.063507	64320.601562
134.071198	1621300.0
135.054993	27676.300781
160.050598	1077084.25
178.061203	29914.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841367
PEPMASS=206.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET270106 CBDZ-M|Lobendazole|ethyl N-(1H-benzimidazol-2-yl)carbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(NC1=NC2=CC=CC=C2N1)OCC
INCHI=InChI=1S/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
INCHIAUX=OKOVSTKGUBOSTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841367
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841367
SCANS=6
65.038597	127142.0
66.042198	2512.899902
80.0494	29998.199219
88.0756	12509.400391
90.033997	23059.900391
91.054199	2279.699951
92.0495	480317.40625
93.057297	76970.703125
105.044701	90130.601562
106.052597	7362.299805
107.060303	81690.703125
110.059998	6811.5
117.044899	10035.200195
117.057297	1864.800049
124.075798	2234.100098
125.070297	1693.0
132.055695	277999.5
133.063507	80457.296875
134.071304	1158053.0
135.055206	60972.5
160.050598	660576.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841368
PEPMASS=206.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET270107 CBDZ-M|Lobendazole|ethyl N-(1H-benzimidazol-2-yl)carbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(NC1=NC2=CC=CC=C2N1)OCC
INCHI=InChI=1S/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
INCHIAUX=OKOVSTKGUBOSTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841368
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841368
SCANS=7
51.0229	2897.5
53.038601	7603.299805
55.0541	1941.099976
63.0229	9194.299805
64.017899	2232.899902
65.038597	549758.125
66.046303	7963.799805
78.033699	7857.399902
79.041496	8592.5
79.054001	1935.599976
80.0495	95228.296875
81.033501	9856.400391
90.033798	101095.601562
91.054199	2525.600098
92.0495	551280.8125
93.057297	130617.5
96.044403	2612.300049
105.044701	205402.0
106.028397	3389.300049
106.052597	24851.400391
107.060402	82970.296875
108.043999	3566.100098
110.060097	6908.299805
117.0448	21882.400391
118.052299	7438.600098
132.055695	164536.203125
133.063293	53475.199219
134.071304	286235.90625
135.055298	48444.101562
160.050705	111444.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841369
PEPMASS=206.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET270108 CBDZ-M|Lobendazole|ethyl N-(1H-benzimidazol-2-yl)carbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(NC1=NC2=CC=CC=C2N1)OCC
INCHI=InChI=1S/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
INCHIAUX=OKOVSTKGUBOSTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841369
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841369
SCANS=8
50.014999	3122.899902
51.0229	13301.700195
53.002102	8955.099609
53.038502	14991.099609
53.997299	2034.099976
63.0229	27931.599609
64.018204	13952.299805
65.038597	738526.875
66.046402	21786.800781
67.041801	1899.0
78.033798	32603.5
79.041801	16009.200195
80.0494	126287.601562
81.033501	15290.900391
90.033798	115202.796875
91.041702	9330.599609
92.0495	226393.5
93.057297	102657.203125
96.044403	9022.099609
105.044701	158330.796875
106.052597	16764.400391
107.060402	36280.601562
108.044701	3021.300049
110.060501	2252.0
117.0448	7642.0
118.052597	4344.0
132.055603	30110.800781
133.063507	20684.300781
134.071198	39995.0
135.055405	15726.200195
160.050903	8367.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841370
PEPMASS=206.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET270109 CBDZ-M|Lobendazole|ethyl N-(1H-benzimidazol-2-yl)carbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(NC1=NC2=CC=CC=C2N1)OCC
INCHI=InChI=1S/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
INCHIAUX=OKOVSTKGUBOSTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841370
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841370
SCANS=9
50.014999	11042.700195
51.0229	34687.398438
52.030701	16589.900391
53.002201	21387.599609
53.038601	28695.0
53.997398	2420.800049
54.033901	2040.0
62.0149	2887.399902
63.0229	48322.601562
64.018204	33210.800781
65.038597	522517.1875
66.046402	28695.0
78.033798	50864.199219
79.041702	11391.400391
80.0495	85382.703125
81.033501	3589.0
90.033798	57589.398438
91.041801	8239.799805
92.0494	58665.101562
93.057297	44394.5
96.044403	9880.599609
104.034401	1703.900024
105.044701	79563.703125
106.052902	8074.5
107.060402	6862.299805
132.055695	3308.600098
133.064102	2830.800049
134.071198	2402.300049
135.055695	2297.600098
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841371
PEPMASS=254.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET280101 MPL-dm|O-Demethylmetoprolol|1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(NCC(O)COC1=CC=C(CCO)C=C1)C
INCHI=InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3
INCHIAUX=CUKXSBOAIJILRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841371
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841371
SCANS=10
72.080597	118783.898438
74.059898	47277.101562
87.043999	33173.398438
98.096497	100193.796875
116.106903	186282.703125
151.075104	24236.400391
159.080307	32121.199219
177.091003	284411.90625
212.128296	172050.296875
236.164795	110963.5
254.175095	15096819.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841372
PEPMASS=254.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET280102 MPL-dm|O-Demethylmetoprolol|1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(NCC(O)COC1=CC=C(CCO)C=C1)C
INCHI=InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3
INCHIAUX=CUKXSBOAIJILRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841372
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841372
SCANS=11
56.0495	65036.199219
58.065102	45353.601562
60.080799	8852.900391
72.080597	599433.375
74.059898	286346.5
86.096298	33753.5
87.044098	31750.900391
98.096397	560571.375
103.0392	8183.5
116.107002	858293.375
121.064697	49164.5
131.085495	30412.5
133.064896	99650.296875
147.080795	11478.400391
148.076004	27458.300781
151.075195	164399.90625
159.080505	300556.59375
161.096603	8770.0
165.091003	30248.699219
176.106796	107805.5
177.090897	1280261.0
194.118103	25889.5
212.128204	624562.1875
218.154007	45171.699219
219.138397	12259.0
236.164703	185994.703125
254.175095	7874378.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841373
PEPMASS=254.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET280103 MPL-dm|O-Demethylmetoprolol|1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(NCC(O)COC1=CC=C(CCO)C=C1)C
INCHI=InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3
INCHIAUX=CUKXSBOAIJILRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841373
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841373
SCANS=12
56.0495	277554.40625
58.065201	101603.601562
60.080799	6048.0
72.080597	947447.625
74.059898	690795.375
84.0812	18410.599609
86.096603	24238.800781
87.0439	22530.0
91.054298	52751.0
93.070099	10556.400391
95.0494	8960.799805
95.085403	8737.799805
98.096397	735562.8125
100.112198	26646.099609
103.054398	6533.100098
105.07	63873.101562
107.049202	6488.899902
115.054001	5048.399902
116.107002	748176.8125
117.069603	9968.599609
121.064796	182891.796875
129.069702	33016.5
131.049194	19496.5
131.085495	163525.796875
133.064804	451672.6875
135.080597	23144.900391
141.069794	39151.0
144.057205	55631.601562
147.080307	49513.898438
148.075699	96889.898438
149.071198	32776.800781
151.075302	422014.59375
159.080399	651582.1875
165.091003	67721.0
176.106995	90631.796875
177.090897	1126205.875
212.128204	225230.5
218.153	9138.0
236.164993	30866.699219
254.175095	689308.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841374
PEPMASS=254.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET280104 MPL-dm|O-Demethylmetoprolol|1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(NCC(O)COC1=CC=C(CCO)C=C1)C
INCHI=InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3
INCHIAUX=CUKXSBOAIJILRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841374
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841374
SCANS=13
55.017899	7579.100098
56.0495	356788.40625
58.065201	92155.398438
67.054199	4470.700195
70.065002	5019.799805
72.080704	516482.3125
74.059898	491898.1875
77.0383	6545.700195
79.054199	50014.5
81.069901	4884.399902
84.080597	29029.099609
87.044197	8210.700195
91.054199	252162.796875
93.069801	32709.800781
95.049103	55027.0
95.085403	9575.400391
98.096497	251897.5
100.112198	29935.400391
103.054298	71960.101562
105.069901	231974.203125
107.049004	9039.099609
107.085403	5799.200195
115.054398	38479.101562
116.061897	43797.0
116.107002	210666.59375
117.069801	45642.601562
119.085297	19022.699219
121.064697	277856.5
129.069794	57590.601562
131.049103	35840.101562
131.085602	165626.09375
133.064804	500635.59375
135.079803	8577.099609
141.069794	57494.199219
144.0569	94927.703125
147.080399	37790.5
148.075699	85561.703125
149.059799	12965.099609
149.070999	127526.0
151.075394	233611.40625
159.080399	295809.40625
165.0914	20171.300781
167.0112	5080.399902
169.076004	10939.200195
176.106705	7351.299805
177.090897	169548.203125
254.174805	11523.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841375
PEPMASS=254.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET280105 MPL-dm|O-Demethylmetoprolol|1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(NCC(O)COC1=CC=C(CCO)C=C1)C
INCHI=InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3
INCHIAUX=CUKXSBOAIJILRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841375
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841375
SCANS=14
53.038601	6358.5
55.018002	8426.099609
56.0495	356209.8125
58.065102	88353.398438
65.038696	5702.399902
67.054298	4625.799805
70.065102	5802.399902
72.080597	239609.296875
74.059898	311410.6875
77.038399	32600.699219
79.054199	142489.40625
84.080597	23548.699219
91.054199	525753.1875
93.069901	78911.5
95.049103	197792.0
98.096603	69717.203125
100.1119	30494.300781
102.046501	4296.600098
103.054298	258580.40625
105.044899	66844.601562
105.069901	358914.6875
107.049103	28831.300781
107.085197	5810.700195
115.0541	80053.296875
116.062202	65142.800781
116.106903	55192.199219
117.069901	26485.199219
119.0858	9559.799805
121.064796	241047.703125
129.069794	44665.800781
131.048798	28779.300781
131.085602	76816.203125
133.064804	294261.1875
141.070007	52506.199219
144.057007	104334.703125
148.075699	46669.101562
149.070999	126237.601562
151.075607	76563.703125
159.080902	77932.5
177.0905	9711.299805
215.125793	4690.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841376
PEPMASS=254.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET280106 MPL-dm|O-Demethylmetoprolol|1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(NCC(O)COC1=CC=C(CCO)C=C1)C
INCHI=InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3
INCHIAUX=CUKXSBOAIJILRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841376
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841376
SCANS=15
51.023102	5577.899902
53.0387	8968.099609
55.017899	17531.300781
56.0495	299293.5
58.065201	97497.601562
65.038498	26204.400391
67.054199	10933.599609
72.080704	108985.296875
74.059898	157852.703125
77.038498	71408.703125
79.054199	229768.296875
81.033401	8360.400391
84.080902	9403.700195
91.054199	659949.875
93.069801	86666.703125
95.049103	432098.90625
98.096397	17858.400391
100.112198	8909.599609
102.046501	17354.0
103.054298	378644.8125
105.044701	157607.703125
105.069901	238248.90625
107.049103	24695.800781
115.0541	127484.5
116.061996	84450.296875
116.107101	8209.200195
117.069603	26069.300781
119.049202	5554.700195
121.064796	127648.5
128.061996	22422.400391
129.069702	37020.398438
131.049393	22607.800781
131.059906	5708.899902
131.085403	19425.400391
132.056793	5050.600098
133.064896	88163.703125
141.070007	24724.0
144.057098	74158.0
147.080093	5230.0
148.075897	18707.300781
149.071106	62187.898438
151.0755	9921.900391
159.0802	6181.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841377
PEPMASS=254.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET280107 MPL-dm|O-Demethylmetoprolol|1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(NCC(O)COC1=CC=C(CCO)C=C1)C
INCHI=InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3
INCHIAUX=CUKXSBOAIJILRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841377
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841377
SCANS=16
50.015202	6865.100098
51.022999	25947.900391
53.038502	31978.5
55.018002	9753.5
56.0495	135966.296875
58.065201	52890.800781
65.038498	94669.101562
67.0541	4670.100098
72.080704	7155.5
74.059799	24438.599609
77.038498	182913.796875
78.046204	21145.300781
79.049896	7350.700195
79.0541	134426.703125
81.033401	5453.299805
89.038696	6822.5
91.054199	463979.09375
93.069801	10762.700195
95.049103	670711.6875
102.046402	20832.5
103.054199	196055.5
105.044701	240943.296875
105.069702	25610.900391
107.049202	16890.199219
115.054199	124622.703125
116.062103	48138.0
121.064697	9782.599609
128.061707	20333.900391
129.069397	5297.200195
131.049805	6259.600098
144.057007	25579.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841378
PEPMASS=254.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET280108 MPL-dm|O-Demethylmetoprolol|1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(NCC(O)COC1=CC=C(CCO)C=C1)C
INCHI=InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3
INCHIAUX=CUKXSBOAIJILRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841378
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841378
SCANS=17
50.015202	39365.398438
51.022999	63766.101562
53.038601	23683.900391
56.0495	58577.5
58.065102	35405.5
63.0229	18916.300781
65.038498	167083.203125
77.038399	210203.09375
78.046402	25495.0
79.054199	48291.800781
89.0382	33876.199219
90.046097	7037.5
91.054298	227307.203125
95.049103	549585.375
102.046402	26930.699219
103.054298	57330.199219
105.0448	210526.203125
107.049202	6271.5
115.054199	140370.0
116.061996	5725.799805
128.061905	11221.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841379
PEPMASS=254.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET280109 MPL-dm|O-Demethylmetoprolol|1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(NCC(O)COC1=CC=C(CCO)C=C1)C
INCHI=InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3
INCHIAUX=CUKXSBOAIJILRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841379
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841379
SCANS=18
50.015202	65242.898438
51.022999	87405.796875
53.002399	5354.100098
53.0387	9570.0
56.0494	18868.900391
58.065102	17450.699219
63.0228	24520.900391
65.038498	135843.09375
67.054199	4686.399902
75.022598	8808.5
77.038399	128290.296875
78.046204	9237.799805
79.0541	9461.5
89.038597	39174.0
91.054298	88018.101562
95.049202	267907.8125
102.046303	24715.800781
103.054497	4975.899902
105.0448	103089.203125
115.054199	71948.0
128.061996	7809.799805
155.060699	4172.600098
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841380
PEPMASS=276.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290101 BEZ-da|41859-57-8|4-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1
INCHI=InChI=1S/C15H14ClNO2/c16-13-5-3-12(4-6-13)15(19)17-10-9-11-1-7-14(18)8-2-11/h1-8,18H,9-10H2,(H,17,19)
INCHIAUX=ZTLWJYCDAXUIBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841380
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841380
SCANS=19
57.07	1958.900024
69.033302	1796.699951
121.064796	135186.90625
123.116699	2373.399902
136.076004	2040.599976
138.994507	225361.703125
155.106903	2146.800049
183.1008	1840.400024
276.078491	314865.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841381
PEPMASS=276.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290102 BEZ-da|41859-57-8|4-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1
INCHI=InChI=1S/C15H14ClNO2/c16-13-5-3-12(4-6-13)15(19)17-10-9-11-1-7-14(18)8-2-11/h1-8,18H,9-10H2,(H,17,19)
INCHIAUX=ZTLWJYCDAXUIBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841381
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841381
SCANS=20
57.07	3756.199951
62.060101	9410.900391
70.065201	2823.0
71.085701	2401.699951
74.060097	2555.399902
81.069702	1946.900024
88.075897	2760.100098
91.053802	2251.899902
93.069801	7621.600098
95.0858	2930.5
102.091103	2426.699951
106.086304	6586.5
113.059601	1983.199951
121.064796	246207.59375
123.116898	11396.400391
125.095802	1627.699951
136.075607	2932.100098
138.994598	379768.3125
155.106796	17973.199219
157.0858	2421.0
215.107101	2484.199951
244.071503	3158.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841382
PEPMASS=276.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290103 BEZ-da|41859-57-8|4-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1
INCHI=InChI=1S/C15H14ClNO2/c16-13-5-3-12(4-6-13)15(19)17-10-9-11-1-7-14(18)8-2-11/h1-8,18H,9-10H2,(H,17,19)
INCHIAUX=ZTLWJYCDAXUIBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841382
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841382
SCANS=21
57.069901	38046.398438
58.064999	2961.899902
59.049099	2232.0
62.059799	10977.900391
67.054298	2995.0
69.0336	2132.399902
70.065102	27592.0
71.049004	3031.600098
71.085503	17741.0
72.080704	12126.799805
74.060204	4172.399902
79.053802	2129.800049
81.069801	11713.0
85.064598	2302.600098
85.101196	4234.100098
88.075699	55334.699219
90.080902	2636.0
91.054199	14394.099609
93.07	28522.800781
95.049202	3669.0
95.085403	7459.200195
97.101196	2520.199951
98.096497	1664.699951
99.044601	1646.300049
102.091599	23003.300781
103.0541	13066.099609
106.086403	34078.199219
109.101097	2849.0
111.080597	4034.399902
119.085899	1870.5
121.064796	280265.90625
123.116898	3434.5
134.096497	2796.5
138.994598	325018.90625
153.090698	3066.399902
155.106796	13837.799805
157.085907	2720.300049
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841383
PEPMASS=276.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290104 BEZ-da|41859-57-8|4-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1
INCHI=InChI=1S/C15H14ClNO2/c16-13-5-3-12(4-6-13)15(19)17-10-9-11-1-7-14(18)8-2-11/h1-8,18H,9-10H2,(H,17,19)
INCHIAUX=ZTLWJYCDAXUIBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841383
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841383
SCANS=22
53.0023	1711.300049
53.038399	2570.300049
55.054199	9891.299805
57.069901	49445.601562
58.065201	2902.100098
59.049099	3497.300049
62.059799	7899.399902
67.0541	10447.099609
69.069801	9869.900391
70.065201	50643.5
71.061996	1933.199951
71.085503	13627.200195
72.080803	24244.0
74.059799	2400.399902
77.038597	2943.5
79.0541	2343.600098
81.069901	10957.200195
83.049301	1743.900024
83.085403	3372.199951
86.999603	2843.399902
88.075699	49959.300781
91.054298	40470.601562
93.069901	78553.796875
95.049103	17805.099609
95.085503	10341.400391
97.064598	1651.800049
99.043602	1920.0
102.091202	13861.400391
103.054199	54450.699219
105.044601	3995.800049
105.07	2170.300049
106.086304	10255.200195
109.101601	6757.299805
111.044098	2868.0
111.080299	9614.400391
121.064796	179450.796875
125.096199	2163.300049
129.010193	10962.200195
131.085907	1694.800049
135.1008	1839.400024
137.096497	2871.0
138.994705	231627.09375
139.005707	38668.0
153.090805	2401.300049
155.106201	3626.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841384
PEPMASS=276.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290105 BEZ-da|41859-57-8|4-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1
INCHI=InChI=1S/C15H14ClNO2/c16-13-5-3-12(4-6-13)15(19)17-10-9-11-1-7-14(18)8-2-11/h1-8,18H,9-10H2,(H,17,19)
INCHIAUX=ZTLWJYCDAXUIBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841384
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841384
SCANS=23
51.0229	7557.700195
53.002102	3174.5
53.038601	15314.200195
55.017799	3943.0
55.054199	12259.099609
57.069901	41521.300781
58.064999	2917.199951
59.049	2702.100098
62.059799	2492.899902
65.038597	2737.399902
67.054199	13851.5
68.049599	1725.300049
69.069801	9320.900391
70.028397	2663.0
70.065102	38409.199219
71.085602	3513.0
72.080803	21537.800781
74.059998	2519.300049
75.022797	3397.100098
77.038399	6599.399902
79.054298	7512.399902
81.033203	2044.599976
81.069801	13880.299805
83.049103	2324.600098
83.085403	3088.600098
86.999603	10094.200195
88.0756	23603.5
91.054199	74511.0
93.069901	71264.796875
95.049202	39648.398438
95.085403	6604.399902
102.091301	2820.100098
103.054199	89156.398438
105.0448	17886.699219
105.070198	2142.5
107.085602	2737.899902
111.044701	2256.899902
111.080299	3242.800049
119.085403	1839.199951
121.064796	88535.101562
129.010101	31089.800781
131.0858	2097.399902
138.994598	125980.5
139.005905	74935.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841385
PEPMASS=276.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290106 BEZ-da|41859-57-8|4-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1
INCHI=InChI=1S/C15H14ClNO2/c16-13-5-3-12(4-6-13)15(19)17-10-9-11-1-7-14(18)8-2-11/h1-8,18H,9-10H2,(H,17,19)
INCHIAUX=ZTLWJYCDAXUIBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841385
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841385
SCANS=24
51.0229	14068.200195
53.001999	3131.5
53.038601	29993.699219
55.017799	8561.299805
55.054298	14478.799805
56.0495	2361.0
57.069901	25340.0
58.065102	4143.100098
59.049198	5801.799805
60.044498	1977.099976
65.038399	3962.199951
67.0541	10147.400391
68.049797	1755.900024
69.069801	2349.600098
70.065102	21218.900391
72.080902	17397.900391
74.060097	2865.899902
75.022797	9805.0
77.038597	13980.799805
79.017799	2416.899902
79.054199	8497.0
81.033203	1984.199951
81.069901	8794.700195
83.049202	1756.5
86.999603	10941.299805
88.0755	7249.399902
91.054199	77777.296875
93.07	28537.699219
95.049103	67814.601562
102.091301	2818.199951
103.054199	82302.203125
105.044701	41411.199219
105.069801	2233.0
110.999496	2942.899902
111.044296	3166.100098
111.080299	2375.600098
114.995102	1713.800049
121.064697	25420.400391
129.010101	28975.5
138.994598	43311.398438
139.005905	92527.398438
200.001099	1906.400024
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841386
PEPMASS=276.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290107 BEZ-da|41859-57-8|4-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1
INCHI=InChI=1S/C15H14ClNO2/c16-13-5-3-12(4-6-13)15(19)17-10-9-11-1-7-14(18)8-2-11/h1-8,18H,9-10H2,(H,17,19)
INCHIAUX=ZTLWJYCDAXUIBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841386
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841386
SCANS=25
50.014999	8246.0
51.0229	30304.699219
53.001999	8488.0
53.038601	39091.199219
55.017799	1575.300049
55.054199	13548.400391
57.069801	8289.099609
65.038597	21272.300781
67.054199	9439.0
70.065002	3981.699951
72.080704	2950.699951
74.015099	3400.0
75.022903	61735.101562
77.038498	28636.900391
79.054298	6587.299805
81.033302	3072.300049
81.070099	2385.5
84.983803	4015.199951
86.999603	6522.399902
89.038597	2324.0
91.054199	66508.0
93.07	7745.5
94.041397	3012.199951
95.049202	86644.796875
103.054199	33144.300781
105.0448	48355.398438
110.999603	11340.700195
128.062103	3028.399902
129.010406	20088.699219
139.0056	53804.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841387
PEPMASS=276.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290108 BEZ-da|41859-57-8|4-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1
INCHI=InChI=1S/C15H14ClNO2/c16-13-5-3-12(4-6-13)15(19)17-10-9-11-1-7-14(18)8-2-11/h1-8,18H,9-10H2,(H,17,19)
INCHIAUX=ZTLWJYCDAXUIBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841387
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841387
SCANS=26
50.015099	12521.900391
51.0229	50893.5
53.002102	2616.699951
53.038601	24955.5
55.017601	2228.899902
55.054199	2511.899902
63.0229	1960.0
65.038597	25025.400391
66.046204	2401.0
67.0541	2275.0
74.015099	14330.200195
75.022903	83388.203125
77.038498	31263.5
78.046402	6689.399902
84.984001	3747.699951
91.054298	29000.199219
94.041199	2780.300049
95.049202	62995.199219
102.046303	2596.699951
103.054001	7529.299805
105.0448	32409.300781
110.999397	2327.0
115.054298	2457.600098
129.009995	3972.100098
139.005798	11168.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841388
PEPMASS=276.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290109 BEZ-da|41859-57-8|4-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1
INCHI=InChI=1S/C15H14ClNO2/c16-13-5-3-12(4-6-13)15(19)17-10-9-11-1-7-14(18)8-2-11/h1-8,18H,9-10H2,(H,17,19)
INCHIAUX=ZTLWJYCDAXUIBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841388
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841388
SCANS=27
50.015099	28687.900391
51.0229	73271.398438
53.002102	5699.899902
53.038399	11139.5
53.997299	1626.300049
63.0228	2201.300049
65.038597	26330.599609
74.015099	38477.699219
75.022903	64477.898438
76.030502	2387.100098
77.038498	22017.099609
78.046097	1879.900024
79.0541	1773.5
84.983704	6855.899902
89.038399	2524.0
91.054199	18988.599609
95.049103	28062.599609
102.046402	1560.0
105.0448	17550.900391
115.0541	2760.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841389
PEPMASS=376.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290201 BEZ-M [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C(OC)=O)(OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1)C
INCHI=InChI=1S/C20H22ClNO4/c1-20(2,19(24)25-3)26-17-10-4-14(5-11-17)12-13-22-18(23)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,23)
INCHIAUX=KDYYGGKDZBRIIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841389
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841389
SCANS=28
73.064499	2946.199951
101.0597	13507.400391
113.0597	59383.898438
121.064499	13889.5
138.994095	18442.900391
141.054596	4211.700195
149.059799	8149.5
185.082108	1829.0
197.116806	2923.100098
221.117294	17607.199219
227.9991	2071.300049
276.078613	437573.59375
316.109985	157142.796875
326.094513	3658.0
341.142212	9255.5
376.131195	558387.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841390
PEPMASS=376.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290202 BEZ-M [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C(OC)=O)(OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1)C
INCHI=InChI=1S/C20H22ClNO4/c1-20(2,19(24)25-3)26-17-10-4-14(5-11-17)12-13-22-18(23)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,23)
INCHIAUX=KDYYGGKDZBRIIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841390
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841390
SCANS=29
55.0177	4367.700195
57.07	14003.299805
69.033501	21390.800781
73.064796	64287.800781
81.069801	1784.800049
95.085503	3132.300049
97.064697	4045.399902
101.059799	82903.5
105.032097	1656.0
109.101196	2928.899902
113.059799	57328.199219
121.064903	220003.5
123.116699	1939.900024
127.1119	2522.800049
135.080597	2367.5
135.116699	1935.699951
138.994598	441750.90625
141.054703	10922.400391
149.059998	4521.200195
161.096207	34092.199219
179.108002	2441.0
204.1147	26216.699219
222.125198	36647.601562
235.140305	2135.600098
236.140305	2233.600098
259.134308	7407.200195
276.078705	192116.59375
316.109894	109465.5
326.093811	7533.200195
344.104187	2468.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841391
PEPMASS=376.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290203 BEZ-M [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C(OC)=O)(OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1)C
INCHI=InChI=1S/C20H22ClNO4/c1-20(2,19(24)25-3)26-17-10-4-14(5-11-17)12-13-22-18(23)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,23)
INCHIAUX=KDYYGGKDZBRIIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841391
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841391
SCANS=30
55.017899	18226.0
55.054001	1976.099976
57.069901	53593.300781
59.049198	2671.5
67.0541	7376.399902
69.033501	22722.199219
69.069901	2752.0
71.085403	3530.800049
73.064796	114234.703125
81.069901	3414.100098
85.0644	2661.699951
88.0755	2363.699951
91.054199	7767.5
93.069801	23015.5
95.049301	1886.099976
99.044502	2038.400024
99.0802	2142.399902
101.059601	51278.800781
103.0541	8345.5
105.0336	2044.900024
105.070198	2686.600098
109.101196	8856.200195
111.000198	2370.5
113.0597	31424.699219
119.085197	4660.700195
121.064796	343287.59375
123.117104	2845.399902
133.065399	3170.300049
133.100906	2733.399902
135.080902	4063.0
135.116394	2457.800049
137.096695	3193.100098
138.994507	554567.1875
141.054504	8080.899902
149.059998	4641.200195
156.021606	2848.800049
161.0961	38716.300781
171.116898	2331.100098
175.111893	2201.5
182.036697	2149.600098
189.0914	2303.899902
196.122696	1623.099976
201.055099	1923.5
203.071304	2107.899902
204.114899	41284.601562
209.129593	2799.399902
218.129898	11207.099609
222.125397	75010.296875
235.063995	1973.099976
236.141296	11034.599609
259.133698	2230.300049
260.142212	2823.800049
275.174408	3532.199951
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841392
PEPMASS=376.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290204 BEZ-M [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C(OC)=O)(OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1)C
INCHI=InChI=1S/C20H22ClNO4/c1-20(2,19(24)25-3)26-17-10-4-14(5-11-17)12-13-22-18(23)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,23)
INCHIAUX=KDYYGGKDZBRIIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841392
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841392
SCANS=31
53.038601	2126.600098
55.017799	29549.599609
55.0541	3486.600098
57.069901	58457.0
59.049099	4083.399902
67.0541	9325.700195
69.033501	14141.599609
69.069901	3340.600098
71.049301	2041.300049
71.085503	2720.399902
73.064796	113706.203125
77.038597	1956.199951
78.009003	10135.900391
79.054199	2092.199951
81.069702	7988.600098
85.101097	2751.5
86.999702	3144.699951
91.054199	35200.800781
93.069901	62387.699219
95.049103	12874.099609
95.085602	3197.399902
101.059898	17483.400391
103.054199	32974.300781
105.044998	3960.899902
105.069901	3885.600098
107.085503	3304.5
109.100899	3118.800049
113.059799	4608.799805
119.085503	4044.0
121.064796	270213.5
123.043503	2224.899902
125.070702	2682.399902
129.010193	11200.0
133.101395	2777.600098
138.994705	407462.40625
139.0056	44669.300781
141.055099	3095.699951
149.059998	3685.199951
161.096497	8249.599609
189.127502	2472.300049
193.099701	1792.900024
204.114594	26392.300781
218.1306	4363.799805
222.125504	50245.199219
236.141296	3878.600098
247.019104	2272.600098
260.142212	2116.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841393
PEPMASS=376.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290205 BEZ-M [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C(OC)=O)(OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1)C
INCHI=InChI=1S/C20H22ClNO4/c1-20(2,19(24)25-3)26-17-10-4-14(5-11-17)12-13-22-18(23)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,23)
INCHIAUX=KDYYGGKDZBRIIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841393
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841393
SCANS=32
51.0229	7786.700195
53.001999	2283.0
53.038601	16094.5
55.017899	24768.599609
55.0541	10356.5
57.069901	53625.101562
59.049099	3315.300049
67.0541	10903.0
69.033302	9250.299805
69.069702	8102.0
73.064796	91332.703125
75.022797	3836.0
77.0383	3368.300049
78.009003	9681.599609
79.054001	9293.700195
81.069603	7212.5
86.999397	11571.799805
91.054298	70813.5
93.069901	81653.101562
95.049103	34023.800781
95.085297	2951.100098
101.059402	1897.300049
103.054199	88147.796875
105.033401	7043.200195
105.044601	15144.700195
105.069702	11678.0
107.085297	3396.899902
110.999298	8896.900391
119.085297	2142.699951
121.064796	144542.203125
123.044502	2908.899902
129.010101	27385.199219
131.085495	2257.0
133.100601	2185.100098
138.9944	224577.90625
139.005707	107126.796875
143.085297	2441.199951
204.114304	8819.700195
222.125504	11833.299805
236.140594	2245.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841394
PEPMASS=376.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290206 BEZ-M [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C(OC)=O)(OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1)C
INCHI=InChI=1S/C20H22ClNO4/c1-20(2,19(24)25-3)26-17-10-4-14(5-11-17)12-13-22-18(23)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,23)
INCHIAUX=KDYYGGKDZBRIIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841394
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841394
SCANS=33
51.0228	12375.099609
53.001999	2570.899902
53.038601	28270.800781
55.017799	26487.0
55.054199	13096.299805
57.069901	40005.199219
59.049099	2778.699951
65.038498	3689.600098
67.0541	8035.100098
69.033401	3250.600098
73.064796	57130.5
75.023201	15828.299805
77.038399	9169.5
79.017998	2229.699951
79.054001	10622.099609
81.033401	2554.199951
81.069901	7829.0
86.999702	16140.900391
91.054199	83339.898438
93.0336	3640.399902
93.069901	48008.800781
94.041199	3077.300049
95.049202	70273.5
97.100998	2425.899902
102.046097	2315.899902
103.054298	81025.203125
105.044701	34170.0
105.069801	10356.5
107.049202	2217.199951
110.999496	13023.5
111.0439	3540.699951
119.048897	1916.900024
121.039597	3382.5
121.064796	56540.199219
128.061905	7586.600098
129.010193	48976.199219
131.048706	2158.800049
138.994507	90185.703125
139.005798	147663.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841395
PEPMASS=376.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290207 BEZ-M [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C(OC)=O)(OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1)C
INCHI=InChI=1S/C20H22ClNO4/c1-20(2,19(24)25-3)26-17-10-4-14(5-11-17)12-13-22-18(23)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,23)
INCHIAUX=KDYYGGKDZBRIIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841395
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841395
SCANS=34
50.015099	7576.0
51.0229	28582.599609
53.002102	10229.400391
53.038601	35610.300781
55.017899	16620.199219
55.0541	8597.599609
57.033501	1834.599976
57.069801	12253.299805
59.048901	2579.699951
65.038696	25019.099609
67.0541	7897.5
69.069801	2609.199951
73.064796	22108.699219
74.014999	8551.799805
75.022903	96475.5
77.038498	28385.5
78.046303	2452.300049
79.054199	9117.099609
80.0495	1947.5
81.033203	5841.100098
84.983704	3686.5
86.999901	14094.0
91.054199	76335.5
93.0336	2080.5
93.070099	7240.100098
94.041603	3484.399902
95.049103	108927.398438
102.046402	2753.0
103.054199	40036.5
105.044701	51300.5
110.999603	22859.599609
111.043602	2514.100098
115.054199	4049.199951
119.049202	2256.0
121.064598	3937.0
128.061798	4311.700195
129.010193	36849.601562
138.994507	7650.200195
139.005707	81708.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841396
PEPMASS=376.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290208 BEZ-M [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C(OC)=O)(OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1)C
INCHI=InChI=1S/C20H22ClNO4/c1-20(2,19(24)25-3)26-17-10-4-14(5-11-17)12-13-22-18(23)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,23)
INCHIAUX=KDYYGGKDZBRIIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841396
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841396
SCANS=35
50.014999	16963.300781
51.0229	56876.300781
53.002102	11069.5
53.038601	36217.898438
55.017799	8275.5
55.054001	7478.200195
57.069901	3769.800049
65.038597	24064.400391
67.054001	3170.800049
73.064796	3564.699951
74.015099	28314.599609
75.022903	124141.601562
76.030602	3823.5
77.038498	29609.699219
79.054298	2904.899902
81.033302	3066.399902
84.984001	9908.799805
86.999802	2577.899902
91.054298	46519.0
94.0411	4401.700195
95.049103	67402.203125
102.046501	3230.800049
103.0541	8523.700195
105.044701	39395.5
110.999397	10582.0
115.054298	3745.399902
128.061996	3052.899902
129.010193	12319.900391
139.005997	22788.300781
141.070404	2091.800049
152.062103	2200.699951
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841397
PEPMASS=376.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET290209 BEZ-M [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C(OC)=O)(OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1)C
INCHI=InChI=1S/C20H22ClNO4/c1-20(2,19(24)25-3)26-17-10-4-14(5-11-17)12-13-22-18(23)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,23)
INCHIAUX=KDYYGGKDZBRIIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841397
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841397
SCANS=36
50.015099	33649.199219
51.0229	81644.796875
52.030602	2000.5
53.002102	9518.0
53.038601	13772.599609
55.0177	3335.600098
55.054199	2164.100098
63.0229	3506.699951
65.038597	26937.900391
66.046402	2986.600098
74.015099	68279.0
75.022903	104374.0
76.030502	4182.399902
77.038597	18067.0
78.046303	3352.5
81.033302	2165.199951
84.983902	14924.099609
89.038597	2224.399902
91.054298	18793.300781
94.041199	2006.5
95.049202	33326.898438
102.046402	3680.600098
105.0448	23870.300781
115.054298	9841.099609
129.010193	2633.399902
139.005493	4178.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841398
PEPMASS=301.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET300101 RAN-dm|Desmethyl Ranitidine|(E)-1-N-methyl-1-N`-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN/C(NCCSCC1=CC=C(CNC)O1)=C\[N+]([O-])=O
INCHI=InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+
INCHIAUX=WZLBVRXZNDXPPW-XYOKQWHBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841398
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841398
SCANS=37
98.0839	1901.5
124.0755	22858.699219
144.077393	16216.299805
176.048996	52804.0
196.992096	4010.300049
211.008194	1821.699951
224.098602	13647.599609
242.997803	3772.600098
270.090607	51030.699219
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841399
PEPMASS=301.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET300102 RAN-dm|Desmethyl Ranitidine|(E)-1-N-methyl-1-N`-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN/C(NCCSCC1=CC=C(CNC)O1)=C\[N+]([O-])=O
INCHI=InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+
INCHIAUX=WZLBVRXZNDXPPW-XYOKQWHBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841399
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841399
SCANS=38
88.021599	6436.799805
98.084	26023.5
102.036903	2276.800049
124.075699	17894.400391
125.0056	18477.0
130.056	19155.5
144.076996	9641.099609
153.037003	1654.5
165.102707	1731.300049
170.063797	2333.300049
176.048996	91919.101562
181.0793	1820.400024
191.118698	6759.0
193.056107	2447.800049
196.992599	11504.299805
211.008194	3180.300049
224.097702	15822.700195
270.090393	2642.600098
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841400
PEPMASS=301.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET300103 RAN-dm|Desmethyl Ranitidine|(E)-1-N-methyl-1-N`-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN/C(NCCSCC1=CC=C(CNC)O1)=C\[N+]([O-])=O
INCHI=InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+
INCHIAUX=WZLBVRXZNDXPPW-XYOKQWHBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841400
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841400
SCANS=39
95.049599	1811.0
97.076103	5829.899902
98.0839	17185.800781
102.0373	24556.0
124.075699	4075.199951
125.0056	40921.898438
130.056	54595.5
135.002304	1672.199951
148.075897	2174.399902
165.102203	6473.399902
176.048706	17555.699219
177.102097	1873.0
181.079407	1662.099976
191.117905	9158.299805
196.992294	6266.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841401
PEPMASS=301.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET300104 RAN-dm|Desmethyl Ranitidine|(E)-1-N-methyl-1-N`-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN/C(NCCSCC1=CC=C(CNC)O1)=C\[N+]([O-])=O
INCHI=InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+
INCHIAUX=WZLBVRXZNDXPPW-XYOKQWHBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841401
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841401
SCANS=40
55.054001	1748.400024
81.033401	12574.299805
84.068604	2543.399902
96.080399	2185.699951
97.076202	11373.200195
98.084	14445.700195
102.037201	45803.601562
107.048798	1609.699951
121.0756	2517.100098
125.0056	34732.199219
130.056	24849.099609
130.982101	11315.599609
135.091904	1788.5
148.076202	2359.100098
177.102707	2626.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841402
PEPMASS=301.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET300105 RAN-dm|Desmethyl Ranitidine|(E)-1-N-methyl-1-N`-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN/C(NCCSCC1=CC=C(CNC)O1)=C\[N+]([O-])=O
INCHI=InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+
INCHIAUX=WZLBVRXZNDXPPW-XYOKQWHBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841402
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841402
SCANS=41
56.049599	2816.100098
61.010601	3160.399902
81.033501	30159.0
83.060402	3094.0
97.075897	12378.400391
98.083801	3736.100098
102.037201	44075.199219
107.0494	3145.800049
121.0756	2244.899902
125.005798	18018.599609
130.056396	3087.0
130.981903	8166.600098
135.091797	2831.600098
184.049194	1704.0
254.089294	1788.099976
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841403
PEPMASS=301.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET300106 RAN-dm|Desmethyl Ranitidine|(E)-1-N-methyl-1-N`-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN/C(NCCSCC1=CC=C(CNC)O1)=C\[N+]([O-])=O
INCHI=InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+
INCHIAUX=WZLBVRXZNDXPPW-XYOKQWHBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841403
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841403
SCANS=42
53.038799	1684.099976
56.049599	3876.600098
61.010502	7124.200195
67.054199	1800.800049
79.054398	1912.5
81.033501	39185.0
97.075897	13131.299805
102.037102	30640.400391
125.005898	6584.799805
130.981796	8404.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841404
PEPMASS=301.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET300107 RAN-dm|Desmethyl Ranitidine|(E)-1-N-methyl-1-N`-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN/C(NCCSCC1=CC=C(CNC)O1)=C\[N+]([O-])=O
INCHI=InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+
INCHIAUX=WZLBVRXZNDXPPW-XYOKQWHBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841404
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841404
SCANS=43
53.038601	11153.299805
56.0495	7436.600098
58.9949	1887.400024
61.010601	3255.100098
80.0494	1693.199951
81.033501	18912.900391
93.057098	1869.099976
97.075897	6259.200195
102.037102	15354.099609
105.0448	2405.199951
107.049004	1628.0
189.958694	1548.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841405
PEPMASS=301.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET300108 RAN-dm|Desmethyl Ranitidine|(E)-1-N-methyl-1-N`-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN/C(NCCSCC1=CC=C(CNC)O1)=C\[N+]([O-])=O
INCHI=InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+
INCHIAUX=WZLBVRXZNDXPPW-XYOKQWHBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841405
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841405
SCANS=44
53.038601	10531.599609
56.049301	7048.100098
58.994999	3201.800049
61.010601	2283.5
65.038696	1869.300049
68.049301	2164.100098
81.033501	7798.5
94.122498	1616.300049
102.0373	2654.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841406
PEPMASS=301.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET300109 RAN-dm|Desmethyl Ranitidine|(E)-1-N-methyl-1-N`-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN/C(NCCSCC1=CC=C(CNC)O1)=C\[N+]([O-])=O
INCHI=InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+
INCHIAUX=WZLBVRXZNDXPPW-XYOKQWHBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841406
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841406
SCANS=45
51.023102	2628.5
53.038502	2846.699951
80.049301	1464.199951
81.044701	2288.199951
114.1064	1617.5
135.1035	1780.900024
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841407
PEPMASS=429.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310201 SMZ-Pt [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
INCHIAUX=LVUVWJASQQPDSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841407
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841407
SCANS=46
176.057495	12435.299805
208.953598	16993.400391
267.099304	9975.299805
269.116913	3223.199951
283.093597	11812.799805
331.061188	39878.5
349.071198	243603.5
429.107208	20558.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841408
PEPMASS=429.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310202 SMZ-Pt [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
INCHIAUX=LVUVWJASQQPDSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841408
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841408
SCANS=47
176.056595	54129.101562
208.953003	4238.0
224.093994	1991.900024
233.049805	1917.800049
240.087708	11182.099609
250.072495	4113.0
267.098785	108981.898438
283.093811	90099.796875
299.090698	1951.300049
349.071014	12576.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841409
PEPMASS=429.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310203 SMZ-Pt [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
INCHIAUX=LVUVWJASQQPDSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841409
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841409
SCANS=48
70.064903	1918.0
108.055603	8932.200195
117.970497	1873.300049
170.071396	2077.100098
176.056702	116533.703125
177.064804	7759.299805
194.068298	1990.099976
195.067001	3060.300049
197.082397	7770.200195
222.077606	17795.900391
224.092194	6201.100098
238.072693	2392.100098
240.087601	33314.5
250.072006	3295.199951
267.098694	30868.5
283.093811	24465.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841410
PEPMASS=429.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310204 SMZ-Pt [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
INCHIAUX=LVUVWJASQQPDSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841410
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841410
SCANS=49
81.044701	6645.799805
91.057602	3144.300049
106.040001	9193.799805
108.055603	34508.5
124.050598	4319.100098
134.034607	2202.5
148.061996	2054.399902
155.060501	2392.800049
170.070999	10066.400391
176.056702	79736.703125
177.064499	11218.900391
195.067307	12775.900391
197.082397	4367.0
222.077301	11039.700195
223.062393	2732.800049
224.093994	3145.699951
239.083206	1787.400024
240.087402	6994.700195
267.099396	2568.899902
270.981812	1716.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841411
PEPMASS=429.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310205 SMZ-Pt [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
INCHIAUX=LVUVWJASQQPDSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841411
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841411
SCANS=50
79.028999	9585.400391
81.0448	19913.900391
91.0578	2282.199951
106.040001	23196.5
106.0653	2480.0
108.055397	37773.398438
124.050499	27038.699219
133.050507	2452.800049
143.060394	7389.100098
148.061996	3089.399902
155.060303	3968.800049
168.056702	2139.399902
170.071106	8797.799805
176.056595	21769.900391
177.065002	9418.599609
195.066498	14944.799805
222.077393	2847.300049
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841412
PEPMASS=429.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310206 SMZ-Pt [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
INCHIAUX=LVUVWJASQQPDSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841412
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841412
SCANS=51
54.0336	2698.899902
79.028999	16315.799805
81.044601	21273.300781
106.040001	24435.900391
107.048103	2623.199951
108.055702	17405.300781
116.0495	1797.699951
124.0504	22522.300781
139.0979	1737.300049
142.053207	2132.800049
143.060303	3868.100098
155.060196	2501.399902
168.055496	2917.0
170.071198	3707.899902
195.066101	3765.199951
196.052002	1759.800049
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841413
PEPMASS=429.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310207 SMZ-Pt [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
INCHIAUX=LVUVWJASQQPDSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841413
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841413
SCANS=52
52.018002	3278.0
54.0336	8853.900391
69.008301	2337.0
79.029099	27998.300781
81.044601	17148.300781
106.039703	10592.400391
108.055199	2882.800049
114.033302	3377.899902
124.050499	3319.199951
129.044495	2189.300049
142.051895	1950.300049
205.051697	2266.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841414
PEPMASS=429.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310208 SMZ-Pt [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
INCHIAUX=LVUVWJASQQPDSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841414
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841414
SCANS=53
51.0228	2854.5
52.018101	9265.299805
54.033699	2486.699951
65.038399	2151.300049
69.008499	2970.5
79.029099	13813.099609
79.032799	1652.300049
81.044601	3783.699951
89.038399	3583.600098
105.0448	2360.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841415
PEPMASS=429.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310209 SMZ-Pt [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
INCHIAUX=LVUVWJASQQPDSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841415
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841415
SCANS=54
51.0228	3389.699951
52.018002	11601.700195
54.033699	3446.899902
63.022701	3010.5
74.015099	1872.300049
79.029099	2567.100098
81.0448	4151.299805
89.038803	2826.699951
95.0494	2278.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841417
PEPMASS=427.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310252 SMZ-Pt [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
INCHIAUX=LVUVWJASQQPDSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841417
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841417
SCANS=56
156.011703	2872.600098
159.995895	2302.5
175.050095	11620.299805
252.044998	14265.900391
266.092499	7741.899902
267.099609	14151.5
313.049408	2704.800049
331.061401	41039.398438
427.094086	40313.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841418
PEPMASS=427.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310253 SMZ-Pt [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
INCHIAUX=LVUVWJASQQPDSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841418
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841418
SCANS=57
92.050301	3519.800049
98.0243	1633.300049
131.048798	3851.800049
156.012207	13613.0
159.9953	3889.699951
161.071899	2904.100098
175.049805	30788.699219
266.09079	8880.5
267.100006	12843.200195
331.062805	7181.799805
359.066315	1747.800049
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841419
PEPMASS=427.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310254 SMZ-Pt [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
INCHIAUX=LVUVWJASQQPDSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841419
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841419
SCANS=58
92.050598	9021.599609
107.037697	3697.800049
131.048599	4216.799805
132.044006	17975.400391
156.012207	3867.600098
175.0495	20779.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841420
PEPMASS=427.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310255 SMZ-Pt [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
INCHIAUX=LVUVWJASQQPDSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841420
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841420
SCANS=59
92.050697	14600.200195
107.037697	7216.700195
132.044006	27873.900391
156.012802	1960.800049
175.050003	14860.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841421
PEPMASS=427.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310256 SMZ-Pt [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
INCHIAUX=LVUVWJASQQPDSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841421
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841421
SCANS=60
63.962399	3088.899902
66.009598	9357.099609
92.0504	11916.0
107.037804	2919.699951
132.044006	19683.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841422
PEPMASS=427.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310257 SMZ-Pt [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
INCHIAUX=LVUVWJASQQPDSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841422
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841422
SCANS=61
63.962299	2710.300049
66.009697	14662.400391
132.044403	3033.0
301.072113	2044.099976
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841424
PEPMASS=427.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310259 SMZ-Pt [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
INCHIAUX=LVUVWJASQQPDSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841424
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841424
SCANS=63
63.962601	2700.199951
66.009804	14837.0
243.0457	1742.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841425
PEPMASS=430.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310301 SMZ-PtO [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841425
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841425
SCANS=64
134.034698	11859.099609
156.010803	11799.799805
177.039902	101350.296875
178.048294	5952.0
195.050293	10934.900391
268.082794	225090.40625
269.090302	14474.900391
270.098297	256595.5
284.077515	230209.59375
300.07251	24651.5
332.044312	645388.8125
349.072388	5425.299805
350.055206	5411564.0
352.058105	11905.099609
364.071106	70891.703125
430.092804	183906.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841426
PEPMASS=430.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310302 SMZ-PtO [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841426
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841426
SCANS=65
87.044098	8463.200195
88.075897	8733.900391
96.044701	12734.0
99.055496	10866.200195
106.041298	15202.099609
106.065002	29828.199219
108.044403	46688.800781
108.055496	3143.899902
147.078995	3685.100098
155.059601	3236.300049
156.011505	27062.599609
159.079605	12793.700195
161.002106	5915.600098
166.048904	3647.300049
170.071503	14540.799805
174.0672	4022.300049
176.0569	9786.200195
177.040695	265176.0
178.048203	46538.898438
187.060898	3778.399902
189.089401	23784.099609
195.051498	144692.796875
197.082306	77037.601562
209.067093	13718.299805
213.077896	5813.799805
223.061401	26680.699219
225.077194	114820.796875
227.056793	13483.599609
240.087494	14098.799805
241.072006	324918.59375
244.082397	3820.800049
251.056396	66674.5
254.059204	46882.0
267.074799	15682.900391
268.082886	2947390.5
269.090698	343194.59375
270.098511	29472.599609
272.0784	9310.299805
275.088898	5312.0
283.069214	12659.599609
284.077789	2478277.5
300.072815	61628.199219
332.044586	46969.101562
336.119598	25283.699219
350.055298	443839.90625
364.113312	11245.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841427
PEPMASS=430.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310303 SMZ-PtO [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841427
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841427
SCANS=66
79.029099	5285.0
87.043999	4673.700195
88.075699	11577.599609
92.0494	11594.599609
93.057297	17481.5
97.039902	4060.600098
99.055199	22176.199219
104.0495	17964.300781
106.039902	65765.0
106.065102	264022.0
108.044296	254550.59375
108.055496	126550.398438
117.056999	3465.399902
124.050598	27974.400391
143.060501	18978.800781
146.071198	17772.099609
147.079193	12807.299805
155.060196	30601.099609
156.011307	31852.400391
156.068405	2953.5
159.078995	29666.599609
160.086899	4067.5
161.001907	10417.900391
165.041504	4094.199951
166.048904	18388.800781
168.055603	13625.0
170.071304	132078.5
171.054504	22804.699219
171.067398	30885.400391
173.070999	19989.300781
174.066605	15887.799805
176.056503	11127.299805
177.040695	1059118.25
178.048599	365834.3125
180.055801	26934.0
181.035202	2682.100098
182.071503	12814.700195
186.065704	11890.5
187.0616	13369.599609
188.081497	11319.900391
189.090195	5417.0
192.051193	3179.0
195.0513	844674.125
196.049393	17579.599609
197.082199	246742.90625
198.066299	41683.0
201.066406	2380.399902
202.047897	17571.300781
208.047699	22163.800781
209.0672	71904.101562
213.077194	30661.5
214.061203	25092.900391
215.056396	4429.899902
215.091995	4628.899902
216.077194	9732.0
222.077499	5409.899902
223.061295	98533.703125
224.045593	10525.0
224.067902	3326.800049
224.089996	2633.699951
225.076996	194312.40625
226.061005	10739.099609
227.056396	44550.199219
239.056305	19966.099609
240.064102	4944.399902
240.088303	9465.299805
241.072006	675590.625
242.056107	50614.199219
243.087799	3632.199951
250.072693	13037.0
251.056396	81386.0
252.063705	4443.0
253.058899	15262.5
254.063599	10739.099609
256.082611	9181.5
267.074585	61284.5
268.082886	614415.125
269.066803	11349.099609
269.09079	112056.703125
270.100311	2459.5
284.077698	591327.375
300.073792	4269.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841428
PEPMASS=430.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310304 SMZ-PtO [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841428
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841428
SCANS=67
52.0182	2895.5
53.0135	4456.299805
53.038399	2028.800049
65.038696	4252.799805
77.038498	2337.5
79.028999	43479.699219
79.054199	5766.799805
80.037003	1972.800049
80.0495	10154.5
81.044701	3826.100098
88.0755	3041.399902
92.0494	22629.300781
93.057404	26687.099609
94.0401	4117.799805
95.048698	17776.199219
96.055702	11427.099609
97.039803	45715.800781
99.055099	28800.099609
104.0495	30735.300781
106.040001	586654.625
106.065102	402218.1875
107.048103	20669.599609
108.044403	232298.0
108.055603	566258.875
112.051003	2188.300049
116.049698	4617.100098
117.056999	9168.799805
118.065598	2922.0
120.044403	4696.5
121.026901	2376.199951
124.050598	353327.3125
128.0495	9396.400391
131.059998	3593.899902
134.060501	3584.300049
135.042694	3806.699951
138.030106	5598.600098
138.066193	12511.799805
141.045105	3069.199951
142.053101	3098.600098
143.060501	82307.296875
144.044296	2558.199951
145.064697	2953.100098
145.076096	5409.899902
146.070694	18035.099609
147.079102	20501.099609
153.044006	3411.300049
155.060501	79890.296875
156.011795	16287.099609
156.055801	28034.300781
156.068497	14534.400391
158.071899	4127.0
159.056305	2815.0
159.079102	24188.599609
160.087402	5713.5
161.001999	3888.600098
161.071106	3062.899902
165.041504	5683.399902
166.025696	4977.399902
166.048904	11300.200195
166.061203	2946.199951
168.055695	129897.898438
169.0392	2482.600098
170.071304	297505.0
171.053894	33635.300781
171.067795	30459.5
172.050705	3057.800049
173.070404	16704.5
174.066605	20089.199219
176.056793	8260.5
177.040802	765606.625
178.048599	712506.1875
179.0327	8663.200195
180.055801	58018.898438
181.035904	9856.799805
182.057495	4083.0
182.072098	17190.300781
184.050903	8944.599609
186.066101	28630.900391
187.061996	18740.699219
188.081207	16778.599609
192.051498	4753.600098
194.059402	3608.0
195.051407	652606.8125
195.066803	84711.703125
196.050705	50514.5
196.070602	4231.200195
197.0457	11295.5
197.082199	138663.40625
198.066406	56669.5
202.048706	12224.799805
207.065994	2723.5
208.048599	5422.700195
209.067307	65507.101562
211.062103	4047.399902
213.041397	4821.700195
213.077698	27926.800781
214.061203	59789.398438
216.077698	5198.600098
222.077698	4425.600098
223.061493	71837.296875
224.045593	13281.5
224.0672	6608.100098
225.076996	77922.5
226.062302	2853.600098
227.055695	17743.099609
239.056396	10236.5
239.079102	3282.699951
240.063797	15147.400391
240.086304	3700.100098
241.072006	224403.90625
242.056	53512.300781
251.055405	16335.700195
252.064499	2747.399902
253.059494	26120.199219
254.066696	3604.100098
256.083496	3350.800049
266.067902	3911.5
267.075195	47758.800781
268.083008	113054.398438
269.090393	10570.799805
284.077606	44366.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841429
PEPMASS=430.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310305 SMZ-PtO [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841429
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841429
SCANS=68
52.0182	5419.299805
53.013401	4055.899902
53.038502	4788.299805
54.033901	9952.700195
55.017799	2529.300049
65.038597	22652.5
68.049599	2972.899902
70.065002	2630.699951
77.038597	3020.399902
78.046402	3216.0
79.029099	195661.0
79.054199	21821.599609
80.037003	10294.599609
80.0495	28347.800781
81.044601	4110.799805
87.044296	2490.800049
88.075897	3021.699951
89.038597	2200.199951
91.054199	3766.399902
92.0494	37821.398438
93.0084	3372.800049
93.057297	32839.699219
94.039803	19048.699219
96.055603	21841.199219
97.039703	47143.398438
99.055199	20177.199219
104.0495	30468.5
105.032303	2480.300049
105.0448	13685.0
106.040001	1095187.25
106.065102	386711.1875
107.047798	107236.0
108.044403	156783.0
108.055603	327488.1875
110.059898	5816.799805
116.049599	38357.398438
117.0578	3572.600098
118.064796	3455.0
119.060501	5376.899902
120.018898	5395.100098
121.050697	3608.399902
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144.044693	4005.699951
144.055695	9068.299805
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145.076294	10664.799805
146.060394	9719.700195
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147.079498	9314.900391
151.037903	14585.099609
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159.043396	4832.899902
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170.071304	229843.40625
171.055206	55444.5
171.0672	24078.300781
172.0504	4786.600098
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174.066193	13584.099609
177.040802	185256.796875
178.048599	581685.875
179.032501	38785.199219
180.055893	44235.800781
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181.063293	9785.099609
182.020401	2815.699951
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182.071899	9618.200195
183.079605	2616.699951
186.066498	28754.800781
187.061401	12193.400391
194.058395	3370.399902
195.051193	145931.296875
195.067093	65703.601562
196.050598	34913.5
196.073898	4345.0
197.0457	12647.599609
197.082397	49034.398438
198.066605	30767.699219
202.048004	4644.5
209.0672	8910.5
210.053207	9669.0
211.062103	5385.399902
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213.076904	18696.800781
214.061005	24815.099609
223.061295	19373.300781
224.046906	2952.399902
224.069397	4363.100098
225.078598	26650.0
238.071594	3285.0
239.057999	2858.100098
240.063904	10075.599609
241.072205	24186.199219
242.056107	10769.700195
253.059494	3826.100098
266.068298	4205.799805
267.0755	18716.5
268.083008	30572.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841430
PEPMASS=430.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310306 SMZ-PtO [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841430
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841430
SCANS=69
51.0229	3299.300049
52.018101	32283.5
53.013401	11564.900391
53.038601	17703.800781
53.997398	4456.299805
54.033798	14142.200195
55.017799	3571.699951
65.038597	44688.601562
66.033699	8564.400391
67.028999	5202.200195
68.013	3861.600098
72.044197	2363.0
77.013496	2802.100098
77.038597	11807.200195
78.0214	3378.100098
78.033897	2963.199951
78.046303	4274.799805
79.029099	597444.6875
79.054199	56235.0
80.036797	41975.898438
80.0494	62046.898438
81.020897	3015.100098
81.044601	4165.899902
89.038498	18364.599609
91.054001	18083.0
92.0495	45378.199219
93.0084	8823.900391
93.057404	32732.800781
94.0401	51130.699219
95.023903	8405.900391
96.031898	14303.900391
96.044098	3235.0
96.055603	22051.400391
97.039497	23182.599609
97.0634	14925.900391
99.055298	5003.899902
104.049599	24692.400391
105.032204	17786.199219
105.044601	33163.699219
106.040001	1078378.625
106.065102	358230.5
107.047798	252491.59375
108.044403	118108.898438
108.055603	85987.398438
110.059898	5221.399902
114.033997	10317.099609
116.0495	93053.5
117.057602	9813.799805
118.065201	9678.900391
119.0606	15304.900391
120.018898	2513.399902
120.044701	4494.5
121.039902	3209.699951
121.051399	3734.199951
122.034897	56607.699219
123.0429	4046.5
124.050598	975293.125
125.058502	39363.5
127.042099	3023.800049
128.049393	63450.101562
129.044693	29723.5
129.0569	5132.100098
130.039993	9564.799805
130.052597	3232.5
130.065903	2757.199951
131.048599	2475.0
131.060196	11031.700195
132.0439	5156.899902
134.060104	31417.599609
135.042999	22366.199219
135.052307	3095.699951
138.029694	10418.200195
138.066498	26032.199219
139.037796	36114.5
141.034805	4081.199951
141.0448	56118.398438
142.052307	19900.199219
143.060501	141804.203125
144.044403	9062.5
144.055603	14163.900391
145.076202	10615.799805
146.059906	15989.900391
146.071396	34259.0
147.055298	9280.799805
147.079193	3484.100098
151.037704	20211.800781
153.042999	34954.5
153.053696	22634.199219
154.0401	9666.200195
155.047897	8087.0
155.060303	95682.5
156.055603	21526.400391
156.068405	19198.099609
158.071594	5209.100098
159.055206	31487.699219
159.078506	4599.799805
161.070999	9783.200195
166.039703	4121.700195
167.047699	17255.099609
168.055695	153052.0
169.050705	13139.200195
169.063797	18470.599609
170.071396	131711.59375
171.054001	37251.898438
171.067795	24457.400391
173.070694	3073.300049
174.066696	9539.799805
177.041	24889.800781
178.048599	264414.40625
179.032806	36737.199219
180.056	23274.300781
181.064697	3043.899902
182.058502	5515.899902
186.066406	10439.200195
187.061493	11330.400391
195.050903	16140.099609
195.066895	34725.800781
196.050507	13553.700195
197.044693	9182.700195
197.082306	19426.5
198.065903	9632.5
210.053894	9783.400391
210.077698	9183.799805
211.061798	4785.200195
213.077194	9712.400391
214.062897	2527.199951
223.061707	3660.899902
224.069	2944.5
225.077103	2813.300049
240.064407	2733.199951
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841431
PEPMASS=430.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310307 SMZ-PtO [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841431
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841431
SCANS=70
50.015099	9229.099609
51.010101	2546.399902
51.0229	23256.699219
52.0182	149563.796875
53.0135	23391.699219
53.026001	36197.300781
53.038601	40796.0
53.997501	25369.800781
54.033798	29610.599609
55.017799	12554.799805
55.029099	3345.199951
57.021	2750.600098
63.0229	12100.200195
64.018204	4374.899902
65.038597	67897.796875
66.021301	4533.5
66.033897	4837.5
66.046402	11267.099609
67.029099	9254.5
68.0131	3197.5
69.008301	9022.799805
75.023102	16918.699219
76.0308	2618.800049
77.0131	2880.600098
77.038498	25906.599609
78.0214	15421.900391
78.033997	3923.399902
78.042397	1921.599976
78.046402	19662.900391
79.029099	888970.8125
79.054199	62073.300781
80.036903	69256.5
80.0494	76670.898438
81.020897	13127.799805
81.044601	2567.899902
83.024101	2190.399902
89.038597	78090.703125
90.033699	4628.0
91.041603	4226.299805
91.054398	20691.199219
92.0495	24364.5
93.0084	14597.400391
93.057503	21003.800781
94.0401	30373.599609
95.049103	103312.296875
96.031799	33595.0
96.044403	4016.899902
96.055496	4873.399902
97.039902	11922.299805
97.063797	3395.399902
102.033798	4747.700195
102.046898	3664.600098
103.029503	2241.199951
103.041801	9577.700195
104.049301	22272.800781
105.032501	30715.800781
105.044701	59604.601562
106.040001	341071.09375
106.065102	99589.0
107.047798	103919.898438
108.044502	29485.5
110.060303	3689.399902
114.033897	58823.0
115.041901	9327.599609
116.0495	99900.0
117.044701	3170.300049
117.057602	9243.200195
118.052299	7217.0
118.0653	4226.200195
119.049301	4583.700195
119.060501	11681.799805
120.044502	4908.799805
121.0401	2401.600098
122.035004	25894.199219
124.050598	161880.703125
125.058502	23994.400391
126.033997	3757.100098
127.041801	11871.700195
128.037506	11038.700195
128.049698	58735.101562
129.0448	44804.699219
129.054794	3262.399902
129.057495	2803.0
130.040405	17012.599609
130.052597	2172.399902
131.048203	2721.399902
131.060699	4133.899902
132.044601	11323.099609
134.060196	27833.5
135.055695	2415.0
138.030197	4010.300049
138.066193	3681.600098
139.037796	10401.799805
140.037292	3818.399902
141.0448	44166.300781
142.052704	44787.101562
143.060303	41070.898438
144.0457	2844.699951
144.056198	12175.599609
146.060104	8872.0
146.071396	8099.5
153.044098	24329.800781
154.040497	18961.5
154.050995	2366.5
155.060196	33391.5
156.056198	3703.800049
156.0681	3804.800049
159.055298	21490.900391
167.048096	13247.5
168.055695	24487.5
169.051407	13610.099609
169.064194	4465.0
170.070999	18465.5
171.054504	4296.899902
171.0672	2998.100098
178.049194	4507.399902
195.067795	9086.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841432
PEPMASS=430.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310308 SMZ-PtO [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841432
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841432
SCANS=71
50.015099	29128.099609
51.0229	75822.398438
52.0182	309872.5
53.002201	3467.300049
53.013401	40430.5
53.026001	54808.300781
53.038601	53634.398438
53.997398	21913.400391
54.033798	33075.0
55.017799	4718.299805
55.029099	3351.100098
62.014999	7481.100098
63.0229	43766.5
64.018097	5003.399902
65.038597	64875.300781
66.021202	3137.300049
66.033897	2036.199951
66.046402	14519.700195
67.029099	11551.099609
68.013	4065.399902
69.008301	8081.100098
69.992302	3436.800049
70.028702	3650.699951
74.0149	7963.399902
75.010498	2734.300049
75.022903	51214.898438
76.018303	14702.299805
76.030602	14307.0
77.013397	17069.099609
77.038597	46905.898438
78.021301	16538.400391
78.033897	11012.400391
78.046501	18475.699219
79.029099	494539.59375
79.054199	28663.0
80.036903	43643.199219
80.0495	55878.800781
81.021004	12344.200195
81.033401	3355.899902
87.023003	4014.199951
88.018204	13823.0
89.038597	118216.601562
90.034103	9828.200195
91.041702	10114.0
91.054298	14467.700195
92.0495	11851.099609
93.008499	9457.0
93.057503	9288.900391
95.049103	102463.101562
96.031799	17941.0
96.044296	3166.199951
97.039703	9430.900391
99.023102	4510.200195
100.018097	14111.299805
101.0261	2810.199951
101.038696	3254.800049
102.034103	9362.5
102.046501	4697.600098
103.041702	3216.399902
104.049301	14631.599609
105.0448	68290.296875
106.040001	70032.398438
106.065002	22070.599609
107.047897	11012.099609
108.044899	3585.100098
110.060303	2320.0
114.033897	75370.296875
115.041702	18412.300781
116.037102	2993.600098
116.0495	48288.300781
117.057503	8852.599609
118.052498	4379.799805
119.049599	2314.300049
119.060501	2865.0
120.0448	3989.600098
124.0504	16403.0
126.034203	3181.899902
127.041702	9485.099609
128.036896	3367.300049
128.049698	24712.400391
129.044601	20363.400391
130.039993	15900.299805
131.061401	2655.100098
132.0448	7667.0
134.060501	11091.700195
140.036896	7965.600098
141.044907	11786.400391
142.052795	27159.199219
143.060501	4642.200195
144.045105	2203.0
144.055603	3506.899902
146.060394	2443.0
146.071594	2138.5
153.044907	3169.699951
154.040207	4750.200195
155.060394	8457.900391
156.055893	2637.600098
158.047195	2537.600098
168.056198	8302.799805
239.042694	1970.300049
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841433
PEPMASS=430.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310309 SMZ-PtO [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841433
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841433
SCANS=72
50.015099	59228.601562
51.0229	116100.796875
52.0182	400365.1875
53.002102	3943.0
53.013401	30981.300781
53.0261	46067.398438
53.038601	40148.199219
53.997299	9308.0
54.033798	31743.800781
55.017899	3879.300049
55.0289	3973.600098
61.007198	3465.399902
62.015099	15147.799805
63.0229	64443.101562
64.017998	15893.400391
65.0019	2857.0
65.038597	43796.398438
66.021202	4222.0
66.033798	1973.300049
66.046303	7700.799805
67.0289	3485.600098
69.008202	8903.0
69.991997	2433.699951
70.028603	9910.200195
74.015099	22036.5
75.010201	12394.900391
75.022903	58453.101562
76.018097	24150.300781
76.030602	9393.099609
77.013496	25238.800781
77.026001	2215.100098
77.038597	31668.0
78.021103	3679.600098
78.0336	10064.700195
78.046303	9681.900391
79.029099	181278.296875
80.036797	4589.100098
80.0495	24713.5
87.010399	2077.399902
87.022903	3234.399902
88.018303	24743.5
88.030602	4845.899902
89.038597	100856.296875
90.033798	4231.799805
90.046204	2297.800049
91.041603	3799.0
91.054398	2320.699951
92.0494	2325.399902
95.049202	58842.601562
96.031898	2527.100098
96.044098	2613.5
97.039597	4769.899902
98.015404	2251.0
99.022797	3006.899902
100.018303	15995.599609
101.025703	2934.600098
102.033699	8400.200195
102.046097	3064.699951
104.049599	2107.100098
105.044701	34084.699219
106.040199	14525.799805
114.033897	44109.898438
115.041603	13294.099609
116.049301	11773.700195
118.053299	1947.699951
127.042	2818.199951
128.049606	4586.700195
129.044495	3008.699951
130.039505	8320.299805
140.035904	2111.600098
142.0522	8372.599609
143.059906	2043.099976
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841434
PEPMASS=428.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310351 SMZ-PtO [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841434
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841434
SCANS=73
267.076691	9713.400391
282.087097	4721.600098
332.045502	79736.398438
428.0784	3205558.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841435
PEPMASS=428.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310352 SMZ-PtO [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841435
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841435
SCANS=74
92.050301	14717.799805
96.032997	2965.300049
117.045303	2124.600098
122.024902	21465.699219
146.072006	2992.899902
155.004593	24007.800781
156.012497	46027.800781
159.994904	14536.900391
161.072006	16645.300781
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175.026199	10522.5
176.033798	336240.3125
177.042099	4052.100098
187.074905	4629.700195
188.083099	12423.799805
208.024399	8914.799805
224.095093	9390.0
225.0793	2740.100098
251.036499	15128.200195
252.0448	75002.0
267.075989	98420.398438
268.083893	186104.59375
270.062988	13176.299805
282.087311	44802.0
288.055908	153985.203125
289.039612	14517.099609
314.035187	19267.900391
315.040985	16937.300781
332.045898	1714522.125
347.056	2823.199951
384.0896	2766.800049
385.070099	2897.5
428.078613	497062.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841436
PEPMASS=428.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310353 SMZ-PtO [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841436
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841436
SCANS=75
63.962399	13453.900391
77.965599	2241.300049
79.957298	8319.400391
82.0299	17803.0
92.050499	114091.398438
96.032997	36934.601562
107.037697	42784.800781
117.0457	12884.700195
120.0205	2459.699951
122.024902	41410.601562
131.048706	9208.299805
132.0439	13077.900391
133.028	3829.600098
145.064407	3656.600098
146.072205	26430.199219
150.031403	2667.699951
155.0047	100573.101562
156.012497	149754.09375
159.994797	44486.601562
161.072006	45034.199219
162.017502	2427.199951
163.026093	13209.400391
170.014893	2186.800049
175.026093	12994.799805
176.033905	1106746.25
177.041702	9662.0
181.037003	1992.599976
187.074905	14117.400391
188.082504	3976.5
190.039703	2273.399902
197.083206	11781.400391
208.023697	30215.400391
224.072906	3041.0
224.093994	14330.799805
225.0784	50305.101562
228.023804	5051.0
252.044006	18563.5
266.069092	4151.700195
267.076202	161273.90625
268.084015	291304.59375
270.062592	23013.800781
271.029907	2024.0
282.063599	3059.300049
288.056091	103776.796875
289.0401	37761.199219
313.026611	2811.800049
314.035187	13690.599609
315.043488	3894.399902
332.04599	313685.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841437
PEPMASS=428.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310354 SMZ-PtO [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841437
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841437
SCANS=76
63.962399	38075.398438
77.965599	4288.100098
79.0299	1980.0
79.957397	2736.600098
82.0298	33806.800781
91.042702	17131.699219
92.050598	116944.203125
96.032799	23298.199219
104.025101	2138.399902
105.033203	3788.600098
107.037697	104226.203125
117.046097	14695.400391
119.0616	2864.899902
120.0205	4054.5
122.024902	14170.0
131.049301	13593.5
132.044098	9322.200195
133.028	34732.800781
134.036194	3560.300049
145.064499	8948.299805
146.072601	13892.900391
155.004593	57118.199219
156.012497	54932.398438
159.994995	12189.700195
161.072006	16505.900391
162.017502	3360.5
163.026093	10742.200195
170.016296	3009.5
170.072495	7765.299805
175.026001	12433.799805
176.033905	1007824.875
177.042099	10763.400391
187.074493	7612.799805
195.067795	3738.0
196.075699	2459.199951
197.083496	7895.0
208.023895	25346.699219
211.063095	2172.0
224.070496	3993.100098
225.0784	21428.900391
239.056595	3330.300049
266.06781	12781.599609
267.076294	51471.601562
268.08429	23302.400391
270.063202	4805.5
332.04599	3375.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841438
PEPMASS=428.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310355 SMZ-PtO [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841438
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841438
SCANS=77
63.962502	49791.898438
65.014503	2460.300049
65.998398	3374.899902
77.014603	3000.399902
77.965599	8865.700195
82.0299	32259.5
91.042801	35008.601562
92.050598	134648.5
96.032799	10487.799805
105.033203	10798.200195
107.037697	102811.101562
111.006897	1999.699951
117.0457	10646.099609
119.061401	2121.600098
120.020203	8528.5
131.048798	7569.5
132.020294	3781.899902
132.044006	4664.600098
133.028305	55234.800781
134.035995	3645.399902
144.056198	2514.399902
145.064194	7551.0
146.072098	2806.0
148.038605	2615.600098
155.004593	8354.5
156.012604	11543.400391
161.071701	1883.099976
163.026505	2799.899902
175.026001	4429.399902
176.033905	528444.625
177.041199	4513.5
187.074402	2215.800049
195.068604	2657.100098
208.024002	17641.099609
224.071594	2085.199951
267.077515	2279.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841439
PEPMASS=428.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310356 SMZ-PtO [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841439
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841439
SCANS=78
52.019199	1634.099976
63.962502	46036.300781
65.014297	3351.0
65.998398	3277.5
77.9655	11847.900391
82.029701	25490.699219
91.042801	43639.199219
92.050598	89709.296875
94.0299	4096.700195
105.033203	2310.0
107.037804	56495.199219
117.021202	1968.400024
117.045601	8844.400391
120.0205	3188.600098
131.048492	2167.899902
132.020004	3540.5
133.028305	40893.800781
134.035004	2043.300049
148.039505	3272.899902
153.971207	1702.5
155.005493	2192.899902
175.025406	2451.899902
176.033905	168291.09375
208.023804	3518.199951
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841440
PEPMASS=428.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310357 SMZ-PtO [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841440
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841440
SCANS=79
63.962502	39788.601562
64.019203	2269.600098
65.014603	2382.0
65.998596	4352.600098
66.010002	1702.400024
77.9655	7380.5
82.0299	4269.700195
91.042801	28037.5
92.050499	51986.699219
107.037804	10090.299805
133.027893	4433.899902
137.0746	1683.5
169.035599	1780.300049
176.033997	10291.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841441
PEPMASS=428.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310358 SMZ-PtO [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841441
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841441
SCANS=80
50.003601	1884.300049
63.962399	30355.300781
64.019302	2263.0
65.998596	2199.699951
77.965599	4128.799805
90.034599	1558.400024
91.042801	3737.800049
92.050598	13813.099609
127.051598	1866.900024
216.968704	1729.300049
393.092987	1806.599976
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841442
PEPMASS=428.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310359 SMZ-PtO [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
INCHI=InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
INCHIAUX=ZTEDFROSGMEYCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841442
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841442
SCANS=81
50.003601	2290.899902
61.970798	2240.699951
63.962502	23206.5
65.998596	1860.5
77.965698	2683.800049
90.034798	1852.599976
92.050903	2593.100098
158.037903	1597.099976
276.070709	1756.300049
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841443
PEPMASS=312.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310401 SMZ-AcOH [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841443
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841443
SCANS=82
59.049099	12382.099609
87.043999	9209.599609
89.059601	127393.101562
99.055199	16243.900391
101.0597	35722.898438
103.075302	22151.099609
106.065002	20965.400391
107.070297	2210.100098
119.060501	2566.100098
131.069901	3413.5
133.085907	68077.601562
134.089203	55942.0
147.079102	2985.800049
150.055603	3540.199951
151.062897	101798.898438
152.070602	38207.199219
160.086807	4177.200195
166.049393	17255.800781
186.021805	3203.899902
189.089706	63940.800781
202.097702	32608.800781
205.084	2362.899902
206.092407	1977.199951
214.016907	227727.703125
246.087204	73036.203125
248.102905	11301.200195
252.043396	3657.899902
266.059692	3327.399902
312.064789	1801883.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841444
PEPMASS=312.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310402 SMZ-AcOH [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841444
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841444
SCANS=83
59.049099	41688.199219
80.0495	4803.399902
87.044197	24424.400391
88.0755	2390.5
89.0597	189982.40625
90.055	13324.5
95.012703	4258.299805
99.055298	61269.5
101.0597	50955.898438
103.075302	19945.800781
104.0494	4210.100098
104.070503	21435.300781
106.065102	108328.203125
107.070396	1893.5
108.044403	93582.296875
109.052002	3290.600098
118.086502	1981.900024
119.060402	9428.200195
120.044098	7124.799805
122.060204	22601.5
133.085907	47489.398438
134.089294	32865.898438
136.039398	28140.900391
137.046204	2128.199951
146.071396	18688.599609
147.079193	21458.900391
148.104706	8100.399902
150.054993	155051.0
151.062805	369347.8125
152.070694	27611.5
159.078705	14802.099609
160.087097	17527.099609
161.001404	10194.5
163.111206	8566.599609
166.050003	282343.90625
168.011795	2591.600098
168.065598	2804.199951
172.086594	17981.900391
174.066299	16537.699219
174.079102	3048.600098
179.106201	8224.200195
186.022003	9285.599609
189.089706	83321.898438
193.029694	3153.0
200.082306	2315.0
202.097504	44991.800781
205.085693	8374.700195
206.038406	10265.299805
206.091705	2106.600098
214.016907	562954.125
218.0923	22438.5
246.087296	97351.703125
248.102203	2906.5
266.058807	9413.5
312.064606	117821.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841445
PEPMASS=312.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310403 SMZ-AcOH [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841445
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841445
SCANS=84
55.017799	10962.700195
57.033501	3108.800049
57.069801	3128.699951
59.049099	57621.199219
60.0443	7473.399902
68.0495	6790.899902
72.044296	3508.399902
77.038399	2453.800049
79.054199	10530.0
80.0495	4144.600098
81.0336	3735.300049
87.043999	20540.5
89.0597	113995.5
90.054901	8288.900391
92.049301	4345.200195
93.033699	8544.200195
94.065102	31500.900391
95.012703	9033.700195
95.049004	16542.5
95.085602	2802.0
99.055199	63700.0
101.0597	53333.199219
103.075798	3159.0
104.0494	64431.199219
104.070602	30824.599609
105.057297	2740.300049
106.065102	395030.8125
108.044403	135350.5
110.059898	2035.0
118.086403	4376.899902
119.060699	3617.199951
120.044502	157730.59375
122.059998	169449.59375
131.060394	2229.300049
132.044296	7630.0
133.085693	3333.600098
136.039505	38109.800781
137.046707	2020.099976
144.067795	2436.300049
145.085602	2497.399902
146.071198	15243.799805
147.079498	15012.799805
150.054993	203631.40625
151.062805	116921.703125
152.069901	3196.800049
158.071503	8351.900391
159.079193	48322.800781
160.087097	12227.599609
161.000793	6813.700195
164.115005	3566.600098
166.050003	487004.59375
168.065506	19628.300781
172.086899	40416.300781
174.065994	26903.599609
175.0867	2443.0
179.106201	3224.0
189.089493	14284.599609
202.098007	9318.400391
205.084702	2664.699951
206.037598	2777.800049
214.016907	69266.296875
218.092697	14544.099609
246.087708	8363.900391
277.960205	2137.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841446
PEPMASS=312.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310404 SMZ-AcOH [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841446
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841446
SCANS=85
53.038601	2751.100098
55.017799	28724.900391
57.033401	7292.299805
57.069801	2634.300049
59.049198	47739.800781
60.044201	13255.599609
65.038498	13563.299805
67.054199	11624.0
68.049599	7945.100098
70.065102	2112.399902
71.049202	1859.800049
72.044403	2442.0
77.038498	2099.0
79.054199	17550.199219
80.0494	2810.600098
81.069504	2242.199951
87.044197	12442.799805
89.0597	31525.0
90.055298	2496.300049
91.041603	9097.099609
92.0494	17820.300781
93.033501	23395.199219
93.057404	2105.899902
94.065201	87563.796875
95.049202	47303.601562
96.044197	7928.399902
97.039597	2051.899902
99.055298	39600.699219
101.059799	33306.601562
104.0494	162125.59375
104.070602	10408.099609
105.0448	3270.899902
105.057404	12900.0
106.065102	429853.3125
108.044403	33948.800781
110.059998	11124.299805
112.075699	3681.5
119.060402	8398.200195
120.044403	447520.8125
121.101303	2263.0
122.059998	188302.09375
131.059692	2373.800049
132.044296	15298.099609
132.067902	3109.100098
136.039597	11510.299805
137.047501	7626.200195
144.068405	7996.700195
145.075195	2214.800049
145.0858	2339.600098
146.071106	22417.699219
147.079407	12159.400391
150.054901	55501.300781
151.073807	2259.800049
158.071396	2933.0
159.079193	28949.300781
160.086807	10038.299805
166.050003	210320.90625
168.065201	7872.299805
172.087097	17578.900391
174.066193	19958.300781
175.086502	1915.5
186.067093	2578.899902
214.017807	1923.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841447
PEPMASS=312.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310405 SMZ-AcOH [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841447
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841447
SCANS=86
50.015099	2250.199951
53.038601	11363.299805
55.017799	31819.400391
56.0494	4135.0
57.033401	12297.200195
57.069801	3274.399902
59.049198	24625.199219
60.020401	1984.699951
60.044399	12856.200195
65.038597	49938.5
67.054298	26133.5
68.0495	9453.400391
72.044403	2631.100098
73.028198	1971.0
77.038597	3811.300049
78.033699	1996.599976
78.046204	2676.399902
79.054298	29775.900391
80.049301	1992.5
87.044098	8467.599609
89.0597	11997.099609
91.041496	24191.199219
92.0495	60543.101562
93.0336	26535.0
93.057198	4444.5
94.065201	94277.703125
95.049103	68539.898438
96.044296	35918.699219
99.055496	22136.599609
101.059799	17706.099609
104.0495	193697.59375
105.044998	16470.5
105.057297	20525.900391
106.065102	393892.8125
108.044296	3054.399902
110.059799	13392.299805
119.060699	8082.799805
120.044403	613105.6875
122.060097	67948.5
131.060104	2752.300049
132.044693	8002.0
132.068298	3974.699951
136.978394	1801.099976
137.047302	15351.200195
143.060593	3308.199951
144.068207	11500.299805
145.063599	1806.199951
146.071594	16672.300781
147.0793	4189.700195
150.054901	10593.700195
158.071396	7247.299805
159.078995	21958.199219
160.085999	1987.300049
166.050003	40535.398438
172.0867	9727.5
174.066696	7166.600098
230.020493	1789.099976
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841448
PEPMASS=312.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310406 SMZ-AcOH [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841448
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841448
SCANS=87
51.0228	7949.399902
53.038502	26866.0
55.017899	22381.800781
55.0541	2177.0
56.0494	3931.0
57.033298	7693.700195
59.049099	19773.400391
60.020401	2849.5
60.0443	8375.299805
63.022701	3155.399902
65.038597	119219.796875
67.054199	47658.800781
68.049202	3226.300049
77.038399	10712.299805
78.033798	7736.799805
78.046303	11136.299805
79.054199	44186.199219
80.0494	3691.800049
81.033501	3658.300049
90.033699	6431.700195
91.041603	41494.699219
91.0541	2122.5
92.0495	138186.90625
93.033501	17503.400391
93.057198	12872.200195
94.065102	65759.898438
95.049103	85551.601562
96.044296	65835.398438
99.055397	10806.799805
101.0597	8253.099609
104.0494	142249.09375
105.0448	35288.898438
105.057297	21878.300781
106.065102	324418.90625
110.059898	9560.599609
118.0532	2270.399902
119.060501	11139.0
120.044403	482904.3125
122.060204	18037.699219
131.060593	2254.600098
132.043503	2022.199951
132.068695	2114.5
133.063705	2000.400024
137.047104	28578.400391
143.060593	7674.600098
144.068298	8939.400391
146.071503	13351.5
158.071396	7439.700195
159.079193	9736.900391
174.066895	3510.899902
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841449
PEPMASS=312.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310407 SMZ-AcOH [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841449
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841449
SCANS=88
50.015099	14496.200195
51.0229	50624.300781
53.002102	3696.5
53.038601	45189.699219
55.017799	14415.299805
56.0494	4534.100098
57.033401	3024.5
59.049	7859.299805
60.020599	7405.5
60.044201	2818.399902
63.0229	15730.900391
64.030701	7202.600098
65.038597	276637.6875
67.054298	26900.800781
68.0494	2438.199951
75.022697	2067.300049
76.0308	17106.599609
77.038498	33719.300781
78.033798	22304.199219
78.046402	26318.900391
79.041702	9046.5
79.054199	53636.199219
80.0494	3788.800049
81.0336	8010.899902
90.033997	3587.600098
91.041702	33184.101562
91.054298	3084.199951
92.0495	194081.40625
93.033699	3970.399902
93.057297	10229.5
94.041199	8628.799805
94.065002	8956.700195
95.049202	105088.296875
96.044403	73790.203125
104.0495	84697.203125
105.0448	61588.601562
106.065201	130314.703125
110.059998	2485.5
118.052498	3365.300049
119.0606	8019.899902
120.044502	133984.203125
130.040695	2240.800049
131.060898	2302.699951
137.047195	26402.400391
143.059494	1892.400024
146.071594	2490.800049
158.071396	2746.800049
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841450
PEPMASS=312.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310408 SMZ-AcOH [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841450
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841450
SCANS=89
50.015099	37239.199219
51.0229	96249.898438
52.018002	2934.899902
53.002201	15199.599609
53.038601	42026.898438
54.033901	3221.300049
54.046398	3368.800049
55.017799	7967.299805
56.0494	4068.199951
60.020599	3131.0
63.0229	38767.800781
64.0308	13952.900391
65.038597	259566.5
66.033798	3325.100098
66.046402	9168.799805
67.041801	3366.399902
67.054298	4378.100098
75.023003	3339.899902
76.030701	42785.199219
77.038597	40726.898438
78.033798	22000.699219
78.046402	25749.5
79.041603	2797.300049
79.054298	22323.300781
80.0495	3568.600098
81.033501	11578.5
90.033997	2340.5
91.041603	16389.800781
91.054398	2304.399902
92.0495	76486.601562
93.057198	3479.699951
94.041199	2177.899902
95.049103	98969.101562
96.044403	33128.101562
104.0495	62429.699219
105.0448	60661.5
105.0569	3817.199951
106.065201	25950.400391
106.121399	1751.900024
120.044403	20134.300781
137.046906	3809.600098
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841451
PEPMASS=312.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310409 SMZ-AcOH [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841451
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841451
SCANS=90
50.015099	80501.0
51.0229	117272.703125
52.018101	3643.699951
52.030701	13104.900391
53.002201	15932.400391
53.038601	23734.0
53.997299	1786.0
55.017899	2869.899902
63.0229	52612.898438
64.018204	3976.600098
64.030701	11385.5
65.038597	128427.898438
66.033798	3548.0
66.046402	9768.400391
75.022797	2699.300049
76.030701	33878.101562
77.038597	34945.398438
78.033997	16662.5
78.046303	15622.0
79.041702	1974.900024
79.054298	4235.399902
80.0495	2005.300049
81.033501	7921.200195
91.041496	3336.699951
91.0541	1804.900024
92.0495	23033.199219
95.049202	53999.199219
96.044296	7019.700195
104.0495	21902.0
105.0448	26414.699219
106.065399	3408.199951
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841452
PEPMASS=310.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310451 SMZ-AcOH [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841452
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841452
SCANS=91
82.017197	3598.5
82.029701	41585.898438
119.061401	27678.599609
150.055893	2800.100098
159.994904	10084.599609
160.088303	6684.200195
168.012405	78935.601562
170.027893	17357.5
183.023499	8910.5
185.038895	25341.300781
187.074905	12458.799805
200.082794	3353.699951
202.098602	20868.699219
214.018402	3941.800049
230.093094	17908.800781
237.033295	2667.800049
264.0448	4249.299805
266.060211	52098.898438
310.050293	497215.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841453
PEPMASS=310.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310452 SMZ-AcOH [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841453
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841453
SCANS=92
63.962502	8478.599609
82.017097	4287.799805
82.0298	40456.601562
92.0504	7599.399902
96.032997	11856.0
97.040802	8980.599609
119.061302	22032.300781
120.045502	13246.0
121.077202	4244.299805
122.061096	3367.899902
141.001801	6052.600098
145.065002	2105.0
150.056305	15872.599609
156.012604	11093.599609
159.994598	12467.400391
160.087708	9894.099609
168.012405	332671.8125
169.020401	10938.400391
170.027802	51240.800781
173.046997	1667.599976
174.068207	1798.699951
183.022995	14610.900391
185.039001	89048.796875
187.074905	23126.400391
188.082993	2655.600098
202.098999	3662.100098
214.018097	20281.599609
230.093597	3410.899902
266.059906	11356.700195
310.05069	20768.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841454
PEPMASS=310.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310453 SMZ-AcOH [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841454
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841454
SCANS=93
63.962502	22291.400391
82.017097	2824.100098
82.029701	14910.799805
92.050499	30301.400391
96.032997	3129.199951
97.040802	6887.399902
106.066399	1878.599976
119.061401	15700.599609
120.045502	42334.101562
121.077202	9329.599609
122.061096	12953.700195
124.043198	1581.900024
139.993607	3071.0
141.001694	14193.900391
150.056107	14260.400391
152.0177	9043.599609
156.012604	12243.900391
168.012405	311946.59375
169.019608	4001.300049
170.028198	22871.800781
183.023407	4131.200195
185.038895	66641.398438
187.074799	2563.899902
214.017502	8953.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841455
PEPMASS=310.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310454 SMZ-AcOH [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841455
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841455
SCANS=94
63.962399	46468.0
79.981102	2544.300049
82.0298	12853.799805
92.050598	35953.5
96.960098	3182.300049
97.011703	1833.400024
97.040703	3259.899902
104.050598	8361.0
106.066399	1851.099976
118.0299	3311.5
119.061203	7734.5
120.045502	88169.398438
121.077103	3200.300049
122.061203	22685.099609
139.993393	12484.700195
141.001297	14244.5
150.056198	2501.5
152.017395	9541.900391
156.012497	11182.900391
168.012405	195154.296875
170.027695	4059.5
183.023407	3075.399902
185.039001	32808.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841456
PEPMASS=310.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310455 SMZ-AcOH [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841456
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841456
SCANS=95
63.962502	43707.800781
77.965599	1720.0
78.973	1667.199951
79.981003	3067.699951
91.018898	2596.100098
92.050598	16847.900391
102.035103	3272.899902
104.050499	9687.900391
118.030098	2628.199951
119.061203	2466.699951
120.045502	87498.5
122.061203	15479.400391
139.993607	3633.199951
141.001495	6733.5
156.0121	2126.5
168.012497	54458.300781
185.038498	6333.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841457
PEPMASS=310.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310456 SMZ-AcOH [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841457
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841457
SCANS=96
63.962399	42018.199219
78.973297	1917.800049
79.981201	2476.100098
91.0187	3234.0
92.050697	13892.700195
102.034897	2712.5
104.050499	7213.799805
118.0299	2548.199951
119.061203	3591.800049
120.045502	71900.203125
122.061096	7803.0
139.994202	2966.399902
168.012405	8722.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841458
PEPMASS=310.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310457 SMZ-AcOH [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841458
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841458
SCANS=97
61.970501	3946.899902
63.962502	43938.199219
77.965599	1621.599976
78.973198	3993.0
79.957199	1656.300049
92.050697	1774.699951
93.034599	6311.299805
104.0504	2126.800049
120.045403	19727.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841459
PEPMASS=310.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310458 SMZ-AcOH [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841459
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841459
SCANS=98
61.970501	3580.600098
63.962502	44072.398438
78.973297	2261.699951
93.034599	2394.399902
120.045403	3433.300049
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841460
PEPMASS=310.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET310459 SMZ-AcOH [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841460
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841460
SCANS=99
61.970501	3146.899902
63.962502	34645.199219
93.0345	2002.300049
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841461
PEPMASS=371.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET320101 MEF-Glu [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(CCC(NC(C1=C(C=CC=C1)NC2=CC=CC(C)=C2C)=O)C(O)=O)O
INCHI=InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
INCHIAUX=HLEKOHRJHVCEKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841461
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841461
SCANS=100
129.054794	13993.200195
147.064697	12173.900391
177.112305	2288.399902
224.106903	1388774.75
242.117905	33574.800781
325.149902	4441.399902
339.165985	6492.0
371.161713	366005.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841462
PEPMASS=371.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET320102 MEF-Glu [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(CCC(NC(C1=C(C=CC=C1)NC2=CC=CC(C)=C2C)=O)C(O)=O)O
INCHI=InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
INCHIAUX=HLEKOHRJHVCEKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841462
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841462
SCANS=101
57.069801	18959.400391
67.054298	1785.099976
89.059303	1851.0
95.085602	4060.600098
97.100998	2149.800049
101.059402	4081.399902
109.1008	3393.5
111.043999	9344.299805
116.070396	2479.300049
119.085297	2373.0
121.1017	2291.100098
129.054398	10406.5
183.1745	2173.600098
224.106903	1643222.5
242.116699	3041.5
285.009491	15435.299805
325.150909	2313.0
357.166809	14932.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841463
PEPMASS=371.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET320103 MEF-Glu [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(CCC(NC(C1=C(C=CC=C1)NC2=CC=CC(C)=C2C)=O)C(O)=O)O
INCHI=InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
INCHIAUX=HLEKOHRJHVCEKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841463
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841463
SCANS=102
55.017799	1709.900024
55.0541	3375.300049
57.069801	30003.599609
67.054199	7584.799805
69.069603	7676.200195
71.085503	2787.600098
81.069901	7259.299805
83.049103	3279.800049
83.085403	4102.5
88.0755	2308.300049
93.069901	3645.300049
95.085403	9707.799805
97.064697	2373.600098
101.059601	14469.299805
105.069801	2043.400024
107.085098	2791.0
109.100998	8611.400391
111.0439	4362.5
111.080299	2836.699951
115.074997	3091.699951
121.101196	3529.199951
123.080101	3502.0
129.054092	3416.100098
133.101395	2812.699951
183.1745	3657.800049
209.083298	73300.398438
224.106903	1633711.875
227.029495	2654.199951
245.039703	2254.199951
255.096695	7034.399902
285.008789	9430.599609
286.034607	1824.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841464
PEPMASS=371.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET320104 MEF-Glu [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(CCC(NC(C1=C(C=CC=C1)NC2=CC=CC(C)=C2C)=O)C(O)=O)O
INCHI=InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
INCHIAUX=HLEKOHRJHVCEKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841464
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841464
SCANS=103
57.069901	35613.898438
59.049099	2495.600098
67.053902	4482.200195
69.069603	3817.800049
70.064903	2350.399902
71.085297	4223.5
79.054001	3038.5
81.069603	12346.599609
83.048897	10412.0
83.085403	3445.899902
93.069603	3489.300049
95.085297	4312.200195
101.059402	7373.399902
105.069702	3059.100098
107.085297	7626.600098
107.115196	2119.0
109.1007	7622.799805
119.085197	3872.300049
123.0802	3113.899902
131.085693	1862.599976
180.080307	20343.0
181.088394	13913.200195
183.067001	2092.0
195.068604	1996.300049
196.075699	2934.100098
199.034302	2312.100098
207.067505	2137.800049
208.076096	27592.5
209.083496	488649.59375
222.091202	16216.099609
223.097794	13001.200195
224.106903	940989.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841465
PEPMASS=371.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET320105 MEF-Glu [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(CCC(NC(C1=C(C=CC=C1)NC2=CC=CC(C)=C2C)=O)C(O)=O)O
INCHI=InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
INCHIAUX=HLEKOHRJHVCEKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841465
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841465
SCANS=104
55.054199	13523.299805
57.069801	31385.0
59.049198	2395.199951
65.0383	2234.399902
67.054001	9982.400391
69.069603	7985.899902
79.054001	8027.100098
81.069702	10969.700195
83.049004	4154.200195
88.0755	2713.100098
93.069901	3704.5
95.048897	2820.0
95.085098	7399.0
105.069702	11037.5
107.085503	2112.300049
109.100899	2371.399902
123.080399	4104.799805
179.0728	4344.299805
180.080597	147549.703125
181.088501	45997.398438
183.067596	10389.0
194.096603	4472.5
196.075302	2968.300049
207.067398	2281.899902
208.075806	155778.09375
209.083496	784817.3125
222.091293	19132.099609
223.099594	19538.900391
224.106903	292717.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841466
PEPMASS=371.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET320106 MEF-Glu [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(CCC(NC(C1=C(C=CC=C1)NC2=CC=CC(C)=C2C)=O)C(O)=O)O
INCHI=InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
INCHIAUX=HLEKOHRJHVCEKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841466
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841466
SCANS=105
51.022999	2041.900024
53.038399	2945.5
55.054199	19843.099609
57.069901	17900.199219
67.0541	12372.900391
69.069603	4095.5
79.053902	11376.700195
81.069801	8418.400391
88.037102	1791.900024
91.0541	10496.099609
93.069801	2541.0
95.048897	4173.600098
95.085297	4215.399902
97.065102	2161.600098
103.0541	2201.899902
105.069603	7290.5
115.054703	2280.100098
119.085297	2280.899902
129.069595	2685.399902
152.061798	2747.300049
166.065094	2921.699951
167.073105	8324.799805
175.035706	2067.0
179.0728	14965.299805
180.080704	384364.3125
181.088394	62500.300781
182.060303	3544.699951
183.067703	17930.800781
194.060196	3924.600098
194.096603	20378.0
196.075897	3452.199951
207.067795	8724.700195
208.075699	295606.90625
209.083496	414552.8125
211.062103	2319.300049
222.091293	21152.699219
223.098999	9066.599609
224.106995	41814.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841467
PEPMASS=371.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET320107 MEF-Glu [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(CCC(NC(C1=C(C=CC=C1)NC2=CC=CC(C)=C2C)=O)C(O)=O)O
INCHI=InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
INCHIAUX=HLEKOHRJHVCEKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841467
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841467
SCANS=106
51.0228	3072.699951
53.001999	2540.0
53.038502	9747.400391
55.0541	11395.299805
65.0383	10446.099609
67.054001	9715.400391
77.038498	2790.300049
78.046204	3868.399902
79.054001	11738.400391
81.069901	1955.599976
91.0541	20267.800781
92.025398	4162.799805
93.069397	2539.800049
95.049103	16881.900391
103.0541	3701.699951
105.033501	3286.300049
105.044601	8731.700195
105.069801	2889.0
115.0541	4331.0
128.049301	2447.399902
128.0625	2169.100098
139.054001	3053.100098
145.065308	1734.099976
152.061996	60750.898438
153.069901	18079.199219
154.065201	16154.299805
155.072998	11079.200195
166.065002	9472.400391
166.077301	1924.599976
167.072693	10841.599609
169.064804	10098.599609
178.064896	30735.300781
179.072998	84732.601562
180.080704	591970.875
181.087906	10585.900391
182.060394	14402.099609
183.067795	23594.900391
190.064606	3122.600098
191.073196	4674.600098
192.080902	8251.799805
193.088104	11046.099609
194.059494	2012.800049
194.096405	15006.900391
195.0681	2249.100098
196.075195	3817.800049
204.080505	2564.0
207.067902	24068.599609
208.075699	171078.90625
209.083603	25108.300781
211.062897	18633.5
222.0914	4151.299805
229.003494	2465.899902
243.026703	1955.800049
295.069885	1933.900024
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841468
PEPMASS=371.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET320108 MEF-Glu [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(CCC(NC(C1=C(C=CC=C1)NC2=CC=CC(C)=C2C)=O)C(O)=O)O
INCHI=InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
INCHIAUX=HLEKOHRJHVCEKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841468
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841468
SCANS=107
50.014999	4174.399902
51.0229	14180.200195
53.002102	2437.0
53.038601	13540.799805
55.0541	3135.199951
63.0228	3728.899902
65.038597	13594.700195
75.022797	1956.0
77.038399	11667.700195
78.046303	3908.5
79.0541	2853.5
89.0383	3241.800049
91.053802	15928.599609
92.025703	3395.100098
95.049004	20410.099609
105.033203	2204.800049
105.044601	11591.900391
115.0541	12046.299805
126.046204	2315.399902
127.054199	8821.5
128.0495	25820.199219
128.0616	8683.0
129.044601	2137.800049
139.053894	10758.700195
140.049393	13702.400391
141.057297	1517.199951
145.064804	3838.199951
146.059998	6963.5
150.0466	2076.300049
152.061996	160941.296875
153.057602	4154.100098
153.069901	19542.300781
154.065094	19101.900391
155.059998	8920.0
155.072906	8795.099609
164.048996	2012.199951
165.069702	7705.299805
166.065002	3871.0
167.073196	9455.599609
169.064606	34915.398438
177.057404	10235.900391
178.065094	98811.0
179.060196	8438.599609
179.072998	122615.296875
180.080704	188314.09375
182.060394	9415.200195
183.067993	4414.200195
191.072601	10105.099609
192.0802	3655.100098
193.089203	7990.100098
196.076004	2467.100098
207.068405	4043.5
208.075806	17442.199219
211.062698	11982.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841469
PEPMASS=371.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET320109 MEF-Glu [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(CCC(NC(C1=C(C=CC=C1)NC2=CC=CC(C)=C2C)=O)C(O)=O)O
INCHI=InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
INCHIAUX=HLEKOHRJHVCEKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841469
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841469
SCANS=108
50.014999	12672.299805
51.0229	36848.101562
52.030602	2014.300049
53.002102	4089.600098
53.0387	13670.0
55.0541	2922.699951
59.9842	1984.199951
62.014999	2289.600098
63.022701	17086.5
65.038498	19888.800781
74.015198	2557.199951
75.022697	14283.599609
77.038498	15118.700195
78.046303	7812.5
81.033501	2249.699951
89.038498	16617.199219
90.0466	2557.5
91.054298	11255.0
95.049103	29806.900391
102.046501	8696.299805
103.054199	2188.899902
105.0448	22138.300781
113.038696	9775.599609
115.054199	16656.599609
116.049004	2118.600098
117.056999	2692.5
119.049202	3132.699951
125.0382	2694.699951
126.046204	21607.199219
127.054703	12570.700195
128.049393	28039.699219
128.061996	7110.600098
129.0448	16111.900391
139.053802	13220.900391
140.049393	23726.5
145.065094	11189.900391
146.060593	4391.299805
150.046494	22341.5
151.053894	3907.199951
152.061996	167527.59375
153.057404	12644.0
153.069901	7422.700195
154.064804	14263.0
155.060898	15793.099609
163.053406	2269.899902
164.049698	1927.699951
165.070206	2325.399902
166.065506	6476.399902
169.064804	62927.601562
177.057098	18369.699219
178.065094	114221.601562
179.059906	16061.299805
179.073303	54960.300781
180.080597	28155.599609
190.065704	2733.300049
191.073105	9601.799805
192.080994	2680.399902
196.076096	2212.399902
208.075699	2097.600098
211.062393	6310.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841470
PEPMASS=369.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET320151 MEF-Glu [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(CCC(NC(C1=C(C=CC=C1)NC2=CC=CC(C)=C2C)=O)C(O)=O)O
INCHI=InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
INCHIAUX=HLEKOHRJHVCEKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841470
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841470
SCANS=109
58.0425	1821.400024
128.035797	3721.899902
223.132904	1771.199951
240.103104	13800.799805
307.143494	3711.399902
325.155914	13973.900391
351.13501	9764.900391
369.145386	427937.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841471
PEPMASS=369.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET320152 MEF-Glu [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(CCC(NC(C1=C(C=CC=C1)NC2=CC=CC(C)=C2C)=O)C(O)=O)O
INCHI=InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
INCHIAUX=HLEKOHRJHVCEKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841471
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841471
SCANS=110
59.014099	2716.0
83.050499	2560.300049
84.0457	7614.0
128.035294	42236.898438
196.112701	33749.199219
221.108093	4214.200195
222.092499	21976.800781
239.118896	53390.0
240.102798	69510.703125
263.155792	12923.700195
265.134186	2835.699951
281.165588	64229.199219
299.009308	7760.200195
307.145508	27721.699219
325.155914	87260.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841472
PEPMASS=369.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET320153 MEF-Glu [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(CCC(NC(C1=C(C=CC=C1)NC2=CC=CC(C)=C2C)=O)C(O)=O)O
INCHI=InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
INCHIAUX=HLEKOHRJHVCEKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841472
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841472
SCANS=111
59.013802	7758.299805
83.050499	2269.100098
84.045403	15133.099609
85.0299	2361.300049
89.1661	1653.599976
128.035294	24327.800781
180.082397	2065.699951
194.097305	6580.600098
196.113098	159879.296875
221.108505	42604.0
222.0923	8369.799805
223.133408	2640.600098
239.118896	33727.101562
240.103104	11431.099609
263.155914	9824.299805
265.134186	4154.0
281.165588	22826.0
299.010895	3500.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841473
PEPMASS=369.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET320154 MEF-Glu [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(CCC(NC(C1=C(C=CC=C1)NC2=CC=CC(C)=C2C)=O)C(O)=O)O
INCHI=InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
INCHIAUX=HLEKOHRJHVCEKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841473
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841473
SCANS=112
59.013901	2811.199951
84.045601	12634.299805
92.050797	2184.5
102.056198	2385.0
128.035294	11648.799805
166.063705	2079.699951
179.087494	3571.399902
180.082108	11059.299805
192.081894	11415.200195
194.097504	12985.700195
196.113098	105624.5
221.088699	3055.399902
221.108398	30996.599609
222.093094	1952.0
239.119003	2544.199951
299.009796	2042.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841474
PEPMASS=369.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET320155 MEF-Glu [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(CCC(NC(C1=C(C=CC=C1)NC2=CC=CC(C)=C2C)=O)C(O)=O)O
INCHI=InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
INCHIAUX=HLEKOHRJHVCEKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841474
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841474
SCANS=113
59.013802	3504.600098
84.045403	6810.700195
91.975098	1947.5
92.050697	8540.799805
128.035507	2986.800049
179.087006	2089.899902
180.082306	10266.299805
192.081802	9452.099609
194.097198	11181.0
196.1129	23646.699219
221.109207	3977.699951
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841475
PEPMASS=369.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:ET320156 MEF-Glu [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(CCC(NC(C1=C(C=CC=C1)NC2=CC=CC(C)=C2C)=O)C(O)=O)O
INCHI=InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
INCHIAUX=HLEKOHRJHVCEKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841475
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841475
SCANS=114
57.0345	1940.199951
84.045601	2082.699951
92.050499	3587.199951
93.0345	1817.0
180.081894	7135.600098
192.082001	3441.800049
194.0979	3550.600098
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841479
PEPMASS=144.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM800201 1-Naphthylamine|1-Aminonaphthalene|naphthalen-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=CC=CC2=CC=CC=C12
INCHI=InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2
INCHIAUX=RUFPHBVGCFYCNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841479
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841479
SCANS=118
103.054199	1141218.375
115.054001	166403.59375
117.069901	3448082.0
127.054199	862684.3125
128.062195	286215.40625
143.072906	4144633.5
144.080704	123814824.0
155.060303	3488676.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841480
PEPMASS=185.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM800553 2,3-Dihydroxybiphenyl|Biphenyl-2,3-diol|3-phenylbenzene-1,2-diol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=CC(=C1O)C1=CC=CC=C1
INCHI=InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H
INCHIAUX=YKOQAAJBYBTSBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841480
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841480
SCANS=119
129.070694	12269.299805
141.071106	4368.5
156.058105	5163.399902
157.065903	4193.299805
167.050003	2968.600098
184.052994	96419.296875
185.060806	2868582.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841482
PEPMASS=194.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM800802 2-Aminoanthracene|2-Aminoanthracene|anthracen-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=CC2=CC3=CC=CC=C3C=C2C=C1
INCHI=InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2
INCHIAUX=YCSBALJAGZKWFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841482
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841482
SCANS=121
128.061996	537709.1875
152.061798	478966.3125
153.069794	5476341.5
165.069794	502678.09375
167.085495	5107544.5
176.061996	850850.3125
177.069794	12522166.0
178.077698	5571720.5
181.064697	4349880.5
193.088699	17775816.0
194.096298	199939648.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841483
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM800901 2-Aminobenzoic acid|anthranilic acid|2-azaniumylbenzoate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=C(C=CC=C1)C(O)=O
INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841483
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841483
SCANS=122
65.038597	209370.0
92.0495	2220422.75
120.044403	36310664.0
138.054993	592653.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841484
PEPMASS=170.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM801001 2-Aminobiphenyl|2-phenylaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=C(C=CC=C1)C1=CC=CC=C1
INCHI=InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2
INCHIAUX=TWBPWBPGNQWFSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841484
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841484
SCANS=123
65.038597	266264.40625
92.0494	1589439.375
93.057198	1397696.5
103.054199	231978.296875
110.059998	845954.625
115.0541	264421.09375
128.061996	2117535.75
129.069901	580633.0
143.085495	4070595.25
152.061996	4076881.25
153.069794	16045874.0
154.064896	342999.6875
154.077698	260425.0
155.072906	1654458.375
168.080902	577549.125
169.065399	262983.40625
169.088501	3153371.0
170.096298	214456896.0
181.075806	374698.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841485
PEPMASS=110.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM801101 2-Aminophenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=C(O)C=CC=C1
INCHI=InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
INCHIAUX=CDAWCLOXVUBKRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841485
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841485
SCANS=124
65.038696	10645616.0
67.054298	387622.59375
82.065102	1645655.125
92.0494	71221264.0
93.033501	8544763.0
110.059998	246573232.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841486
PEPMASS=95.0604
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM801201 2-Aminopyridine|2-AMINOPYRIDINE|pyridin-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=NC=CC=C1
INCHI=InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)
INCHIAUX=ICSNLGPSRYBMBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841486
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841486
SCANS=125
67.054298	367242.8125
78.033798	2376234.0
95.060303	129766840.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841487
PEPMASS=150.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM801601 2`-Methylacetanilide|o-Acetotoluidide|N-(2-methylphenyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)NC1=C(C)C=CC=C1
INCHI=InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)
INCHIAUX=BPEXTIMJLDWDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841487
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841487
SCANS=126
65.038803	70315.601562
91.0541	647150.375
93.057297	3851480.75
106.065102	71457.296875
108.080704	70155752.0
109.064796	1406040.5
132.080704	649645.375
150.091293	53707396.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841489
PEPMASS=132.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM801802 2-Methylindole|2-METHYLINDOLE|2-methyl-1H-indole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC2=CC=CC=C2N1
INCHI=InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
INCHIAUX=BHNHHSOHWZKFOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841489
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841489
SCANS=128
91.054199	80977.101562
105.069801	417545.0
115.054001	128741.296875
117.057198	4246033.0
130.065201	66045.296875
131.072906	64198.199219
132.080704	48005992.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841490
PEPMASS=185.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM802253 4-Phenoxyphenol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C(OC2=CC=CC=C2)C=C1
INCHI=InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H
INCHIAUX=ZSBDGXGICLIJGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841490
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841490
SCANS=129
129.070694	12269.299805
141.071106	4368.5
156.058105	5163.399902
157.065903	4193.299805
167.050003	2968.600098
184.052994	96419.296875
185.060806	2868582.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841491
PEPMASS=204.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM802401 5-Methyl-1-(propan-2-yl)-1H-indole-2,3dione|F1707-0083|5-methyl-1-propan-2-ylindole-2,3-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)N1C(=O)C(=O)C2=CC(C)=CC=C12
INCHI=InChI=1S/C12H13NO2/c1-7(2)13-10-5-4-8(3)6-9(10)11(14)12(13)15/h4-7H,1-3H3
INCHIAUX=SYJHSTNDLFUIMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841491
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841491
SCANS=130
79.054199	669136.6875
89.038696	338120.90625
91.054199	977856.8125
106.065102	5157057.0
116.0494	1290736.875
134.059998	2894757.25
144.044403	5483532.5
144.055206	594788.8125
162.054901	319005440.0
180.065506	346962.40625
194.081207	629265.8125
204.101898	80996128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841492
PEPMASS=221.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM802503 9-Acetylanthracene|9-Acetylanthracen|1-anthracen-9-ylethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)C1=C2C=CC=CC2=CC2=CC=CC=C12
INCHI=InChI=1S/C16H12O/c1-11(17)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,1H3
INCHIAUX=NXXNVJDXUHMAHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841492
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841492
SCANS=131
137.059799	28738.199219
162.054993	15639.0
177.069504	26880.099609
178.077805	2202764.5
179.085495	6353115.0
193.101196	1459820.25
202.077606	94252.0
203.085495	493737.40625
205.065094	37011.398438
221.0961	13459760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841493
PEPMASS=221.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM802652 9-Anthracenecarboxylic acid|Anthracene-9-carboxylic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)C1=C2C=CC=CC2=CC2=CC=CC=C12
INCHI=InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)
INCHIAUX=XGWFJBFNAQHLEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841493
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841493
SCANS=132
177.070999	4994870.0
193.065598	12217.200195
221.060806	1156631.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841494
PEPMASS=239.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM802851 Alizarin|1,2-Dihydroxyanthracene-9,10-dione [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O
INCHI=InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H
INCHIAUX=RGCKGOZRHPZPFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841494
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841494
SCANS=133
155.050095	6326.100098
167.050293	40870.800781
183.045197	5171.0
210.032303	46816.601562
211.039993	142608.703125
238.0271	39351.398438
239.035004	2228726.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841495
PEPMASS=195.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM802903 Anthrone|10H-anthracen-9-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C1C2=CC=CC=C2CC2=CC=CC=C12
INCHI=InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2
INCHIAUX=RJGDLRCDCYRQOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841495
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841495
SCANS=134
55.054401	69531.898438
57.07	198430.59375
69.069901	497465.6875
71.085602	164784.796875
83.085503	96540.5
89.059799	15629.599609
133.028305	26717.199219
135.044098	25294.400391
152.061905	86356.601562
165.069595	111554.703125
166.077606	40170.601562
167.085495	218818.59375
176.061905	44895.0
177.069901	1073472.375
178.077698	266014.0
181.064606	323571.1875
194.072693	483693.1875
195.080505	11990888.0
205.076096	48160.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841497
PEPMASS=187.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM803101 1-Naphthoic acid methyl ester [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC(=O)C1=CC=CC2=CC=CC=C12
INCHI=InChI=1S/C12H10O2/c1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3
INCHIAUX=HMRROBKAACRWBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841497
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841497
SCANS=136
91.054199	126675.898438
103.054199	997117.125
115.054001	743383.875
116.061996	1115574.5
127.054001	737486.375
128.061996	886086.0
129.069794	774334.8125
131.085495	562648.8125
141.070007	278945.09375
143.048996	487243.40625
144.0569	69529856.0
145.064697	2669729.25
155.060303	2655873.75
158.072601	989545.5
159.080399	47155712.0
172.051605	241124.203125
187.075302	88249056.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841498
PEPMASS=136.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM803501 3`-Aminoacetophenone|1-(3-aminophenyl)ethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)C1=CC(N)=CC=C1
INCHI=InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3
INCHIAUX=CKQHAYFOPRIUOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841498
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841498
SCANS=137
53.038799	92348.601562
65.038696	111226.101562
77.038498	288710.0
91.054199	5392168.0
93.057098	172998.203125
94.065102	48843736.0
95.049103	254106.296875
119.049103	1517991.25
136.075607	69262312.0
147.055206	134060.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841499
PEPMASS=83.0604
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM804001 3-Methylpyrazole|5-methyl-1H-pyrazole|3-Methyl-1H-pyrazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=NNC=C1
INCHI=InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
INCHIAUX=XKVUYEYANWFIJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841499
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841499
SCANS=138
56.049599	4953124.0
66.033897	492171.09375
83.060303	408783104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841500
PEPMASS=83.0604
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM804101 3-Methylpyrazole|5-methyl-1H-pyrazole|3-Methyl-1H-pyrazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=NNC=C1
INCHI=InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
INCHIAUX=XKVUYEYANWFIJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841500
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841500
SCANS=139
56.049599	4953124.0
66.033897	492171.09375
83.060303	408783104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841501
PEPMASS=95.0604
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM804205 3-Methylpyridazine|3-methylpyridazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC=CN=N1
INCHI=InChI=1S/C5H6N2/c1-5-3-2-4-6-7-5/h2-4H,1H3
INCHIAUX=MXDRPNGTQDRKQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841501
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841501
SCANS=140
65.038597	506403.6875
67.041702	1475324.0
67.054298	401974.59375
68.0495	3848936.25
78.033897	579809.8125
95.060303	216129056.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841502
PEPMASS=96.0444
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM804503 3-Pyridinol|3-Hydroxypyridine|pyridin-3-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=CN=C1
INCHI=InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIAUX=GRFNBEZIAWKNCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841502
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841502
SCANS=141
67.041702	21885.400391
68.0495	254000.59375
78.033798	16847.900391
96.044403	11034976.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841504
PEPMASS=181.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM804901 4,7-Phenanthroline|4,7-phenanthrolin [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CN=C2C=CC3=NC=CC=C3C2=C1
INCHI=InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H
INCHIAUX=DATYUTWESAKQQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841504
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841504
SCANS=143
111.023102	117308.0
121.0075	193638.5
139.018005	113030.398438
181.075897	105231808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841505
PEPMASS=152.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM805001 4-Acetamidophenol|Acetaminophen|N-(4-hydroxyphenyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)NC1=CC=C(O)C=C1
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841505
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841505
SCANS=144
65.038597	393492.0
67.054398	46096.398438
82.065201	243011.0
92.0494	727965.625
93.033501	861008.0
109.052299	49900.601562
110.059998	31271858.0
111.043999	679254.8125
134.059998	721970.8125
152.070602	38129436.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841506
PEPMASS=151.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM805302 4`-Aminoacetanilide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)NC1=CC=C(N)C=C1
INCHI=InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)
INCHIAUX=CHMBIJAOCISYEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841506
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841506
SCANS=145
65.038597	243073.0
82.065102	257019.703125
92.0494	5920664.5
93.057198	296268.09375
106.065002	486304.40625
108.0681	1536534.5
109.075897	55484264.0
110.059898	2449283.25
133.075897	3815480.5
134.059998	143412.59375
151.086502	74547112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841507
PEPMASS=112.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM805401 4-Fluoraniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=CC=C(F)C=C1
INCHI=InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
INCHIAUX=KRZCOLNOCZKSDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841507
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841507
SCANS=146
50.015301	889681.8125
51.023102	960660.625
65.038597	8450188.0
71.029198	2403710.75
75.022797	1312231.625
79.017799	753906.125
85.0448	3100261.25
92.0494	94593360.0
95.028999	1735875.875
111.047798	6318299.0
112.055603	652605504.0
123.035301	12310561.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841509
PEPMASS=187.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM805801 4-Methoxy-1-Naphthaldehyde|4-methoxynaphthalene-1-carbaldehyde [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=O)C2=CC=CC=C12
INCHI=InChI=1S/C12H10O2/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-8H,1H3
INCHIAUX=MVXMNHYVCLMLDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841509
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841509
SCANS=148
91.054199	126675.898438
103.054199	997117.125
115.054001	743383.875
116.061996	1115574.5
127.054001	737486.375
128.061996	886086.0
129.069794	774334.8125
131.085495	562648.8125
141.070007	278945.09375
143.048996	487243.40625
144.0569	69529856.0
145.064697	2669729.25
155.060303	2655873.75
158.072601	989545.5
159.080399	47155712.0
172.051605	241124.203125
187.075302	88249056.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841510
PEPMASS=94.0651
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM806006 Aniline|Anilin [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=CC=CC=C1
INCHI=InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
INCHIAUX=PAYRUJLWNCNPSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841510
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841510
SCANS=149
51.023102	426369.6875
53.038799	3910457.75
55.018002	192011.796875
67.054298	230614.40625
77.038597	2392186.75
81.033501	572681.625
93.057297	655982.6875
94.065102	113483736.0
105.044701	2787084.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841512
PEPMASS=122.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM806602 2,4,6-Trimethylpyridine|2,4,6-trimethylpyridin [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(C)=NC(C)=C1
INCHI=InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3
INCHIAUX=BWZVCCNYKMEVEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841512
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841512
SCANS=151
79.054199	733249.625
81.069901	520645.3125
106.065002	302187.59375
107.0728	612868.125
121.088699	429672.59375
122.096397	223113008.0
124.0756	311515.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841513
PEPMASS=174.972
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM806853 2,4-Dichloro-6-Methylphenol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(Cl)=CC(Cl)=C1O
INCHI=InChI=1S/C7H6Cl2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3
INCHIAUX=WJQZZLQMLJPKQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841513
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841513
SCANS=152
118.965599	78452.101562
132.981705	20810.5
174.972305	328700.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841514
PEPMASS=183.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM807051 2,4-Dinitrophenol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O
INCHI=InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
INCHIAUX=UFBJCMHMOXMLKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841514
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841514
SCANS=153
79.017197	4703.200195
95.012497	76666.601562
108.008202	2904.300049
109.0159	44577.898438
123.008202	251989.296875
125.011299	12037.700195
137.011703	57988.300781
153.006805	259966.796875
183.004807	1884965.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841515
PEPMASS=108.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM807301 2,6-Dimethylpyridine|2,6-dimethylpyridine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC=CC(C)=N1
INCHI=InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3
INCHIAUX=OISVCGZHLKNMSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841515
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841515
SCANS=154
65.038597	2049406.875
67.054298	5668716.0
91.054199	65472456.0
92.0495	1067951.25
93.057098	1778236.25
107.072998	1010293.375
108.080704	767106880.0
110.059998	3063149.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841516
PEPMASS=122.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM808001 Benzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC(=O)C1=CC=CC=C1
INCHI=InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
INCHIAUX=KXDAEFPNCMNJSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841516
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841516
SCANS=155
51.023102	57996.898438
53.038799	72325.398438
77.038498	357789.3125
79.054199	14270343.0
81.033501	36873.800781
94.065102	34142.398438
95.049103	677402.8125
104.0495	88426.796875
105.033501	19760712.0
122.059998	19761862.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841517
PEPMASS=198.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM808102 Benzanilide|N-phenylbenzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(NC1=CC=CC=C1)C1=CC=CC=C1
INCHI=InChI=1S/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)
INCHIAUX=ZVSKZLHKADLHSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841517
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841517
SCANS=156
53.038799	107382.796875
77.038399	1685229.75
79.054199	492146.5
81.033501	153310.90625
92.0494	2326750.0
94.041199	134187.40625
95.049103	2648883.0
104.0495	209219.703125
105.033401	106383256.0
120.044296	11802420.0
180.080505	468792.09375
198.091202	101898600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841518
PEPMASS=108.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM808401 Benzylamine|phenylmethanamine|phenylmethanamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NCC1=CC=CC=C1
INCHI=InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
INCHIAUX=WGQKYBSKWIADBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841518
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841518
SCANS=157
65.038597	2049406.875
67.054298	5668716.0
91.054199	65472456.0
92.0495	1067951.25
93.057098	1778236.25
107.072998	1010293.375
108.080704	767106880.0
110.059998	3063149.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841519
PEPMASS=131.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM808501 Quinoxaline|Chinoxalin [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC=C2N=CC=NC2=C1
INCHI=InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H
INCHIAUX=XSCHRSMBECNVNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841519
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841519
SCANS=158
71.049202	53930.101562
77.038803	64411.101562
95.049202	50854.0
104.0494	550357.125
131.060303	43367384.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841520
PEPMASS=170.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM808601 Diphenylamine|N-phenylaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N(C1=CC=CC=C1)C1=CC=CC=C1
INCHI=InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
INCHIAUX=DMBHHRLKUKUOEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841520
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841520
SCANS=159
65.038597	457652.90625
92.0494	9904585.0
93.057198	11863854.0
124.0755	174298.59375
128.061996	187711.90625
143.085495	353644.8125
152.062103	212281.09375
153.069702	931235.875
155.072906	187481.40625
168.081406	92539.601562
169.088501	230447.5
170.096298	73664448.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841521
PEPMASS=219.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM808701 Diphenylsulfone|Diphenyl sulfone|Benzenesulfonylbenzene [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=S(=O)(C1=CC=CC=C1)C1=CC=CC=C1
INCHI=InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
INCHIAUX=KZTYYGOKRVBIMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841521
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841521
SCANS=160
50.015301	93316.398438
51.023201	268236.1875
53.038799	2955890.0
55.018002	152014.703125
68.997101	17200.300781
77.038597	2494982.25
78.046402	170487.203125
79.054298	16868.5
81.033501	410211.6875
81.069901	75759.101562
94.041298	511404.59375
95.049103	8221462.5
97.010597	144628.09375
105.044701	2585016.25
106.041801	18859.099609
107.049301	17166.599609
109.064796	131732.796875
125.005501	199981.796875
126.013199	50659.800781
141.000397	11352281.0
149.023804	19101.400391
159.011505	18595.199219
173.026596	47372.800781
219.047501	13436587.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841522
PEPMASS=203.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM808801 Diphenylsulfoxide|Diphenyl sulfoxide|Benzenesulfinylbenzene [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=S(C1=CC=CC=C1)C1=CC=CC=C1
INCHI=InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
INCHIAUX=JJHHIJFTHRNPIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841522
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841522
SCANS=161
53.038799	746105.125
65.038803	373410.0
77.038803	2518468.25
78.046402	3166422.25
81.033501	979875.6875
94.041298	4324748.0
95.049103	1767318.875
97.010597	17066318.0
105.044701	518573.6875
109.010597	21064208.0
110.018402	2020601.5
111.026299	629462.125
125.005501	92577016.0
126.013298	5131410.0
141.069794	343445.1875
142.077499	649639.6875
147.026199	1525316.125
153.069702	841092.375
154.077499	1956404.5
155.085495	2890324.75
170.072495	487272.1875
171.026398	1155181.5
175.057297	346133.3125
184.033905	686969.6875
185.041901	28399058.0
186.049698	156862144.0
203.052399	334237408.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841523
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM808902 Flavone|2-phenylchromen-4-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1
INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841523
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841523
SCANS=162
65.038498	431419.59375
77.038902	1271755.25
93.033401	877235.625
95.049103	3593363.5
103.0541	4051716.25
105.033401	774786.3125
105.044601	448260.1875
121.028297	11249333.0
129.033295	3044512.0
152.061996	1062654.25
165.069794	778027.8125
167.085403	3296157.25
177.069901	652523.0
178.077499	5222851.5
179.085205	610883.1875
223.075104	424377600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841528
PEPMASS=122.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM809801 2,6-Xylidine|2,6-dimethylaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=C(C(=CC=C1)C)N
INCHI=InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3
INCHIAUX=UFFBMTHBGFGIHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841528
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841528
SCANS=167
77.038498	679958.625
79.054199	6976366.0
95.049103	866557.8125
103.054199	4157236.5
105.069901	84990712.0
106.065002	845931.8125
107.072899	50411736.0
120.056999	969391.625
120.080704	1121557.25
122.096397	335965504.0
133.076004	3797562.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841529
PEPMASS=167.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM809901 2-Nitrobenzamide|2-Nitrobenzamid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC(=O)C1=C(C=CC=C1)[N+]([O-])=O
INCHI=InChI=1S/C7H6N2O3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H,(H2,8,10)
INCHIAUX=KLGQWSOYKYFBTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841529
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841529
SCANS=168
50.015301	332681.09375
51.023201	1177739.75
52.018398	26185.300781
76.030998	22813.900391
78.033798	1824839.5
81.033501	18824.800781
92.025703	74763.5
96.044403	41429.5
120.0205	23742.800781
150.0186	14099669.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841530
PEPMASS=194.918
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM810352 3,4,5-Trichlorphenol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC(Cl)=C(Cl)C(Cl)=C1
INCHI=InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
INCHIAUX=GBNHEBQXJVDXSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841530
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841530
SCANS=169
122.963799	100511.796875
158.940994	15741892.0
194.917603	45640724.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841531
PEPMASS=161.987
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM810401 3,4-Dichloroaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC(=C(C=C1N)Cl)Cl
INCHI=InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
INCHIAUX=SDYWXFYBZPNOFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841531
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841531
SCANS=170
126.010498	15577.099609
127.018303	3798914.25
144.960602	17477.699219
160.979202	12762.900391
161.987106	8632358.0
172.966797	76211.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841532
PEPMASS=221.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM810601 3-Acetylphenanthrene|1-phenanthren-3-ylethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)C1=CC=C2C=CC3=CC=CC=C3C2=C1
INCHI=InChI=1S/C16H12O/c1-11(17)14-9-8-13-7-6-12-4-2-3-5-15(12)16(13)10-14/h2-10H,1H3
INCHIAUX=JKVNPRNAHRHQDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841532
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841532
SCANS=171
88.075699	3111.699951
178.078003	4647.100098
179.085495	184419.296875
221.0961	2305002.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841533
PEPMASS=85.0509
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM810703 3-Amino-1,2,4-triazole|1H-1,2,4-triazol-5-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=NNC=N1
INCHI=InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
INCHIAUX=KLSJWNVTNUYHDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841533
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841533
SCANS=172
57.044899	5695655.5
58.0401	1949813.625
85.050797	176740944.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841534
PEPMASS=200.007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM810801 3-Bromo-N,N-dimethylaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C1=CC(Br)=CC=C1
INCHI=InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3
INCHIAUX=USEXQPWLCGBYNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841534
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841534
SCANS=173
53.0387	75381.796875
77.038498	82546.898438
81.033501	22685.199219
95.049103	360515.8125
105.044701	129367.0
106.065002	110709.398438
120.080704	58029.398438
121.088501	648709.0
183.975601	899351.625
184.983398	9924511.0
200.006805	18069470.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841535
PEPMASS=217.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM811101 4,4`-Thiodianiline|4-(4-aminophenyl)sulfanylaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC(=CC=C1N)SC2=CC=C(C=C2)N
INCHI=InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2
INCHIAUX=ICNFHJVPAJKPHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841535
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841535
SCANS=174
80.0494	1277521.5
93.057198	1143156.75
97.010696	130209.796875
114.9841	76194.898438
115.054199	81496.5
124.0215	36968520.0
125.029503	85806.101562
129.069794	138712.40625
134.018295	90374.398438
139.054092	473856.6875
156.080902	193594.703125
159.026306	107153.898438
166.065002	82832.101562
167.072906	1759002.25
171.026001	312614.0
173.041595	145965.296875
183.026199	1871903.875
184.034103	1613935.375
187.021194	78773.601562
199.044907	4417032.0
200.052795	4770200.5
201.037003	378861.09375
211.032303	689938.1875
215.0634	122065.398438
216.071793	2525085.5
217.0793	74399016.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841536
PEPMASS=151.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM811203 4`-Aminoacetanilide|N-(4-aminophenyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)NC1=CC=C(C=C1)N
INCHI=InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)
INCHIAUX=CHMBIJAOCISYEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841536
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841536
SCANS=175
65.038597	837933.125
80.0495	242968.796875
82.065102	732477.375
92.0494	18694922.0
93.057198	1046995.875
106.065002	1672471.375
108.0681	5583686.5
109.075996	179149264.0
110.059998	7712999.0
133.076004	11937290.0
134.060104	403411.59375
136.063095	2167410.25
151.086502	234819680.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841537
PEPMASS=198.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM811302 4-Aminoazobenzene|4-phenyldiazenylaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N
INCHI=InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2
INCHIAUX=QPQKUYVSJWQSDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841537
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841537
SCANS=176
50.015301	2441753.0
51.023102	2451050.25
53.038799	7606290.0
55.018002	922185.8125
65.038597	728252.125
77.038597	53556460.0
79.054199	818029.8125
81.033501	7734784.5
81.069901	1187767.625
91.0541	391548.90625
92.0494	2605363.5
93.057297	5392028.5
94.041298	9440026.0
95.049103	138063392.0
105.044701	58317344.0
106.041603	340976.5
106.052399	862501.875
107.049103	297316.6875
109.064796	2221980.75
110.060097	330932.8125
128.061996	438206.5
152.061996	905624.1875
153.069901	1185931.875
169.088593	633329.8125
170.0961	441352.09375
181.075607	389702.1875
196.086807	283969.5
198.102493	260740448.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841538
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM811402 4-Aminobenzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC(=CC=C1C(=O)N)N
INCHI=InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)
INCHIAUX=QIKYZXDTTPVVAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841538
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841538
SCANS=177
65.038597	897721.125
68.0495	462380.59375
77.038597	372947.90625
81.07	263630.1875
92.0495	5325992.5
93.057198	306843.3125
94.065102	42650020.0
95.049202	442725.6875
110.060097	894586.875
119.060402	251203.703125
120.044403	221510864.0
137.070908	69466024.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841539
PEPMASS=128.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM811502 4-Chloroaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC(=CC=C1N)Cl
INCHI=InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
INCHIAUX=QSNSCYSYFYORTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841539
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841539
SCANS=178
75.022797	417295.6875
86.999496	688103.1875
92.0494	1808563.375
93.057198	151951936.0
110.999397	874177.625
127.018097	531598.6875
128.026001	353891840.0
139.0056	2575652.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841540
PEPMASS=136.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM811601 4-Isopropylaniline|4-propan-2-ylaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)C1=CC=C(C=C1)N
INCHI=InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIAUX=LRTFPLFDLJYEKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841540
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841540
SCANS=179
77.038498	599596.625
79.054298	523349.59375
91.054199	7645768.5
93.057297	661756.625
94.065102	75469264.0
95.049103	715579.875
103.054298	450950.1875
104.061996	699295.375
117.069901	1073723.25
119.085701	360386.3125
120.080803	680036.1875
121.0886	3650287.5
136.112	306511968.0
147.091599	1113882.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841542
PEPMASS=119.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM812005 Benzimidazole|1H-Benzimidazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N1C=NC2=CC=CC=C12
INCHI=InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
INCHIAUX=HYZJCKYKOHLVJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841542
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841542
SCANS=181
59.049301	5846064.0
65.038597	303218.6875
92.0494	955230.8125
119.060303	251317344.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841543
PEPMASS=171.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM812203 Isophorone diamine|3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1(CC(CC(C1)(C)CN)N)C
INCHI=InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3
INCHIAUX=RNLHGQLZWXBQNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841543
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841543
SCANS=182
57.07	1974837.125
67.054298	2664254.25
69.069901	3085167.5
71.085602	4126977.0
79.054199	493514.0
81.069901	31949346.0
83.085602	398318.0
95.085503	31997534.0
109.101196	1509622.875
137.132401	68383064.0
154.158997	285773312.0
171.185501	162757344.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841544
PEPMASS=269.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM812301 Michler`s ketone|bis[4-(dimethylamino)phenyl]methanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C
INCHI=InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3
INCHIAUX=VVBLNCFGVYUYGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841544
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841544
SCANS=183
79.054199	10943527.0
81.033401	1825479.0
91.054199	4076991.25
92.062103	1100839.5
93.069801	4828718.5
95.049103	1077515.25
96.080704	1507990.75
103.054199	2273643.75
105.057198	7132670.5
118.065102	2791846.5
119.072701	1501886.0
120.080704	32091838.0
124.075798	1913601.0
148.0755	946204416.0
254.141998	1063638.25
269.164703	787820544.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841545
PEPMASS=108.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM812601 N-Methylaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC1=CC=CC=C1
INCHI=InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
INCHIAUX=AFBPFSWMIHJQDM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841545
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841545
SCANS=184
66.046501	365356.3125
80.0495	273147.0
91.054199	1305723.625
92.0494	346960.1875
93.057297	202538224.0
108.080704	197660144.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841546
PEPMASS=220.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM812701 N-phenyl-1-naphthylamine|N-phenylnaphthalen-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32
INCHI=InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H
INCHIAUX=XQVWYOYUZDUNRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841546
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841546
SCANS=185
65.038696	4765222.0
92.0494	54156268.0
93.057198	12853127.0
104.0494	990998.0
115.054199	22286870.0
124.075699	1661269.0
127.054398	932252.125
128.061996	22658944.0
142.065094	25905952.0
143.072906	248257568.0
155.060303	1032926.125
178.077606	1790009.625
193.101196	2243719.75
202.077896	4547206.5
203.085495	12793718.0
204.081207	3371772.5
204.093307	1130006.75
205.088593	9240188.0
218.096207	3215820.5
219.104706	6596482.5
220.112	911420352.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841547
PEPMASS=181.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM812904 Phenazine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC2=NC3=CC=CC=C3N=C2C=C1
INCHI=InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
INCHIAUX=PCNDJXKNXGMECE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841547
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841547
SCANS=186
111.023102	372380.59375
121.007599	584593.3125
154.064499	357700.90625
180.067795	511897.09375
181.075806	356871392.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841551
PEPMASS=362.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM814103 Octocrylene|2-Ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate|2-Ethylhexyl 2-cyano-3,3-diphenylacrylate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1
INCHI=InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3
INCHIAUX=FMJSMJQBSVNSBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841551
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841551
SCANS=190
53.038799	27471.0
57.07	566333.125
68.9972	29500.900391
71.085602	661419.3125
95.049202	69496.898438
104.0494	169804.40625
105.033501	2428747.75
113.1325	15338.200195
128.049393	27832.599609
129.033493	108794.398438
147.044006	125531.5
153.069901	32429.099609
154.028397	14415.5
157.028397	156405.203125
165.069595	25887.5
167.085495	12310.299805
175.039001	96423.398438
176.061798	101602.898438
177.069794	425089.3125
178.077499	79735.898438
179.085403	60287.898438
181.065308	25789.099609
182.096298	141215.09375
183.080399	45285.398438
195.080795	74651.398438
203.072906	459534.59375
204.080795	2564356.0
205.076004	126720.296875
206.096497	156119.40625
207.080307	70928.796875
222.0914	123620.5
232.075699	9349009.0
236.106903	54310.0
250.086304	10475952.0
264.102112	139448.796875
282.112396	74470.796875
362.211212	16032.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841552
PEPMASS=229.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM814303 Oxybenzone|2-hydroxy-4-methoxy-benzophenone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1
INCHI=InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
INCHIAUX=DXGLGDHPHMLXJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841552
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841552
SCANS=191
53.038799	164386.796875
65.038597	93761.703125
67.054298	50928.199219
77.038498	343288.59375
81.033401	54653.0
94.041298	64536.601562
95.049103	1879969.625
105.033401	16760475.0
108.020401	170328.296875
123.043999	240176.40625
151.038895	36575476.0
168.0569	63933.101562
169.049698	40880.199219
229.085907	29538658.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841554
PEPMASS=187.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM814501 2-Methoxy-1-naphthaldehyde|2-methoxynaphthalene-1-carbaldehyde [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=C(C=O)C2=CC=CC=C2C=C1
INCHI=InChI=1S/C12H10O2/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-8H,1H3
INCHIAUX=YIQGLTKAOHRZOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841554
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841554
SCANS=193
103.0541	503889.3125
115.054001	379599.59375
116.061897	662703.1875
117.069702	74058.898438
127.054001	554191.3125
128.061905	1135475.25
129.069794	12443189.0
131.049103	353726.3125
131.085403	322100.09375
141.069794	148776.296875
143.049103	129443.101562
144.056793	39134072.0
145.064606	1697413.625
155.060196	1824876.625
157.064697	28093814.0
158.072403	105712.5
159.080307	16292041.0
169.075897	83545.703125
171.0439	655422.3125
172.051697	2983358.0
185.059601	933273.875
187.075195	62472068.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841555
PEPMASS=200.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM814802 2-Methylnaphtho(1,2-d)thiazole|2-Methylnaphtho[1,2-d]thiazole|2-methylbenzo[e][1,3]benzothiazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=NC2=C(S1)C=CC1=CC=CC=C21
INCHI=InChI=1S/C12H9NS/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-7H,1H3
INCHIAUX=OUXMJRMYZCEVKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841555
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841555
SCANS=194
115.054199	6562952.5
159.026306	35541740.0
167.072495	265163.3125
168.080704	296183.0
185.029495	218584.796875
199.044998	188939.90625
200.052795	188438576.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841556
PEPMASS=187.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM814901 3-Phenoxyphenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC(OC2=CC=CC=C2)=CC=C1
INCHI=InChI=1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H
INCHIAUX=HBUCPZGYBSEEHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841556
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841556
SCANS=195
103.0541	503889.3125
115.054001	379599.59375
116.061897	662703.1875
117.069702	74058.898438
127.054001	554191.3125
128.061905	1135475.25
129.069794	12443189.0
131.049103	353726.3125
131.085403	322100.09375
141.069794	148776.296875
143.049103	129443.101562
144.056793	39134072.0
145.064606	1697413.625
155.060196	1824876.625
157.064697	28093814.0
158.072403	105712.5
159.080307	16292041.0
169.075897	83545.703125
171.0439	655422.3125
172.051697	2983358.0
185.059601	933273.875
187.075195	62472068.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841557
PEPMASS=119.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM815301 Indazole|1H-indazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N1N=CC2=CC=CC=C12
INCHI=InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
INCHIAUX=BAXOFTOLAUCFNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841557
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841557
SCANS=196
59.049301	260127.40625
65.038597	844113.5
92.0494	6781163.0
119.060303	120263760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841560
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM815601 Theophylline|1,3-dimethyl-7H-purine-2,6-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1C2=C(NC=N2)C(=O)N(C)C1=O
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841560
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841560
SCANS=199
69.0448	186527.90625
83.023903	20285.400391
93.069801	14200.099609
96.055603	424456.09375
97.039703	13396.400391
108.055603	11969.200195
110.071404	20593.400391
124.050499	3720077.5
137.082108	71987.5
142.061005	184565.59375
181.071899	9844533.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841562
PEPMASS=86.0059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM815801 Thiazole|1,3-thiazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=S1C=CN=C1
INCHI=InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
INCHIAUX=FZWLAAWBMGSTSO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841562
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841562
SCANS=201
57.987301	21757.800781
58.995098	389643.90625
86.005898	14953255.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841563
PEPMASS=157.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM816201 2,2-Dipyridyl|2,2`-Bipyridine|2-pyridin-2-ylpyridine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC=C(N=C1)C1=CC=CC=N1
INCHI=InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H
INCHIAUX=ROFVEXUMMXZLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841563
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841563
SCANS=202
78.0336	338438.8125
96.044296	416973.0
130.065002	1968059.625
156.068405	209338.40625
157.075897	133649408.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841564
PEPMASS=183.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM816551 2,3-Dinitrophenol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=C(C(=CC=C1)[N+]([O-])=O)[N+]([O-])=O
INCHI=InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H
INCHIAUX=MHKBMNACOMRIAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841564
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841564
SCANS=203
79.017303	324874.8125
81.032997	70255.703125
82.004303	30365.699219
91.017403	340244.6875
92.012604	102656.203125
93.020599	166288.0
94.0047	80568.898438
95.012497	1037354.625
97.028198	201545.09375
107.012802	219308.703125
109.0159	303947.3125
111.007698	58515.101562
123.008301	526198.375
125.011398	814341.875
136.003998	26915.099609
137.011795	5148523.0
153.006805	1820389.375
183.004807	24736754.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841565
PEPMASS=194.918
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM816651 2,4,5-Trichlorphenol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=C(Cl)C=C(Cl)C(Cl)=C1
INCHI=InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
INCHIAUX=LHJGJYXLEPZJPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841565
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841565
SCANS=204
122.963997	3235.600098
158.940994	678788.3125
194.917694	2057349.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841567
PEPMASS=221.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM817001 9-Acetylphenanthren|9-Acetylphenanthrene|1-phenanthren-9-ylethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)C1=CC2=CC=CC=C2C2=CC=CC=C12
INCHI=InChI=1S/C16H12O/c1-11(17)16-10-12-6-2-3-7-13(12)14-8-4-5-9-15(14)16/h2-10H,1H3
INCHIAUX=UIFAWZBYTTXSOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841567
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841567
SCANS=206
81.07	2807.800049
137.059204	3932.399902
178.077194	3257.399902
179.085602	107648.296875
203.085602	24060.300781
221.096207	1926449.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841568
PEPMASS=239.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM817153 Anthraflavic acid|2,6-dihydroxyanthracene-9,10-dione [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C2C(=O)C3=CC(O)=CC=C3C(=O)C2=C1
INCHI=InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H
INCHIAUX=APAJFZPFBHMFQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841568
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841568
SCANS=207
139.055206	18348.5
153.0345	33397.199219
167.050293	224618.5
183.045197	45794.800781
195.045105	996969.1875
210.032303	127429.601562
211.0401	1003638.5
238.027298	232603.796875
239.035004	16159809.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841569
PEPMASS=180.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM817301 Benzo[g]quinoline|Benzo[h]chinolin [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC2=CC3=CC=CN=C3C=C2C=C1
INCHI=InChI=1S/C13H9N/c1-2-5-11-9-13-12(6-3-7-14-13)8-10(11)4-1/h1-9H
INCHIAUX=RFQDDXWZZVRLKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841569
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841569
SCANS=208
152.0616	352697.1875
179.072205	303714.09375
180.080597	261354928.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841570
PEPMASS=147.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM817401 Benzylidenacetone|4-Phenyl-but-3-en-2-one|4-phenylbut-3-en-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)C=CC1=CC=CC=C1
INCHI=InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3
INCHIAUX=BWHOZHOGCMHOBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841570
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841570
SCANS=209
69.033501	104108.0
79.054199	31333.199219
91.054199	400334.40625
103.054199	167911.40625
105.033401	27963.199219
105.069801	92191.703125
107.049004	66733.398438
115.0541	18475.199219
117.069901	104869.203125
119.049004	30905.800781
119.085503	359699.8125
127.054298	53439.800781
128.061996	1233843.625
129.069794	14157658.0
132.057098	42560.699219
145.064697	139028.5
147.080307	15707467.0
155.060303	146826.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841571
PEPMASS=74.0964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM817603 Butylamine|Butan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCN
INCHI=InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
INCHIAUX=HQABUPZFAYXKJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841571
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841571
SCANS=210
53.002399	101004.203125
53.9977	27326.599609
55.054401	20987.5
56.049599	17936.300781
57.07	7107015.0
74.096497	3088866.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841572
PEPMASS=349.934
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM817703 Chlorpyrifos|Diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-$l^{5}-phosphane [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl
INCHI=InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
INCHIAUX=SBPBAQFWLVIOKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841572
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841572
SCANS=211
64.978798	12565.900391
78.940201	3824.899902
96.950699	245315.203125
106.945	7196.200195
110.966499	34404.0
112.999702	19892.0
114.961304	2261239.75
124.982002	49626.199219
128.976898	139824.09375
132.971802	3813.199951
133.955795	50361.699219
142.992599	44289.800781
146.987396	3669.899902
150.917099	2851.100098
153.013306	16601.300781
157.008408	15381.700195
171.023895	312991.59375
177.927902	5561.299805
179.961197	84270.0
186.037994	3264.300049
195.938293	2938.300049
197.927399	2148848.5
212.897293	7317.600098
213.904602	225503.796875
224.0495	3403.399902
225.958405	15851.799805
275.860504	62966.101562
277.894592	4021.399902
293.870911	267775.1875
303.89209	7135.399902
307.887085	17052.5
321.902313	581769.6875
349.933685	821762.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841573
PEPMASS=148.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM817801 Cinnamamide|(E)-3-phenylprop-2-enamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC(=O)\C=C\C1=CC=CC=C1
INCHI=InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+
INCHIAUX=APEJMQOBVMLION-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841573
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841573
SCANS=212
77.038803	219706.5
79.054199	138932.09375
95.049103	51870.699219
102.046204	54460.898438
103.054199	10759963.0
105.069801	2948063.5
106.065102	646152.1875
130.065201	128721.101562
131.049103	49947236.0
148.075607	19728706.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841574
PEPMASS=147.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM817901 Cumarin|Coumarin|chromen-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C1OC2=CC=CC=C2C=C1
INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841574
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841574
SCANS=213
77.038597	114069.796875
91.054199	4807781.0
95.049103	222711.5
102.046402	87555.203125
103.054199	15356255.0
105.044601	65592.398438
119.049202	208139.296875
147.0439	57492340.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841575
PEPMASS=280.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM818002 Dibenz[a,j]acridine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC=C2C(C=CC3=NC4=C(C=C23)C2=CC=CC=C2C=C4)=C1
INCHI=InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H
INCHIAUX=ANUCHZVCBDOPOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841575
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841575
SCANS=214
278.0961	278398.5
279.104095	601532.625
280.112	135579856.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841576
PEPMASS=441.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM818201 Candesartan|2-Ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC1=Nc2cccc(C(O)=O)c2N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1
INCHI=InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIAUX=HTQMVQVXFRQIKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841576
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841576
SCANS=215
56.049702	81583.0
67.041901	105432.898438
80.049599	127725.203125
105.045097	71688.5
108.080704	79892.0
115.054497	96235.898438
116.049599	88703.398438
129.044907	84662.296875
129.069794	99576.5
140.049606	356181.09375
145.039597	141045.203125
151.049896	83453.5
152.062195	1508521.75
153.070007	2378463.75
161.034698	1004682.625
163.054092	454393.0
165.070099	7352895.0
166.065399	293334.59375
166.078003	248481.203125
167.073303	425982.1875
167.085693	1577050.25
168.080597	62898.699219
173.034607	589793.875
177.057602	698966.3125
177.070206	376578.6875
178.065308	255058.796875
178.077896	4568997.5
179.045303	973403.1875
179.073303	637684.1875
179.0858	580711.875
180.080902	7258471.0
181.076401	75361.398438
189.065994	147565.40625
190.065308	7084670.5
191.045502	406891.59375
191.073105	3466441.25
191.085999	291787.8125
192.068298	1563944.5
192.080994	5431237.5
193.088806	4835848.5
194.096603	6645786.0
195.091797	70802.0
196.076004	353903.1875
203.072906	126397.601562
204.080795	92394.898438
205.076096	2233297.75
206.084106	4457396.0
206.109695	447346.6875
207.077301	1922230.75
207.091904	11376769.0
208.0755	276082.59375
208.112305	2010644.875
210.091507	10535266.0
217.088898	699806.125
218.096695	1471774.25
219.091904	1572017.75
220.099899	1906603.5
224.107407	251764.90625
232.100098	131843.5
233.071793	97413.203125
233.107498	1014128.6875
234.115494	2405890.0
235.098206	2049654.625
235.123199	6324318.5
239.086594	76363.101562
251.1297	269443.6875
263.129395	37567460.0
267.124603	127416.898438
279.09259	85647.203125
281.107513	152318.0
282.091705	314464.0
294.079315	73879.898438
294.102997	79814.101562
295.155487	107851.398438
297.102692	141596.796875
307.087189	141438.796875
308.094513	246111.296875
308.118591	864908.5
309.102509	1843026.625
310.109009	566413.1875
322.098206	388412.1875
323.104797	113876.703125
324.113312	661588.625
334.098297	79359.0
335.080505	71718.101562
336.090912	65986.796875
337.096802	1006352.1875
338.105408	3236852.0
348.101105	328904.3125
349.084991	803331.625
349.108704	1260519.375
350.092896	2439022.5
351.100891	656912.6875
352.10849	5928500.5
365.103699	145588.796875
367.119202	251643.203125
367.143097	104987.296875
368.102905	246847.40625
377.140594	88663.601562
380.140015	932307.125
395.127014	164302.90625
395.150787	2992695.25
423.156891	18964216.0
441.167999	1821814.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841577
PEPMASS=439.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM818251 Candesartan|2-Ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC1=Nc2cccc(C(O)=O)c2N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1
INCHI=InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIAUX=HTQMVQVXFRQIKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841577
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841577
SCANS=216
132.0327	1191445.625
133.040604	1018505.3125
145.040604	42312.601562
147.019897	242100.09375
161.072006	195426.5
165.070999	37881.300781
176.022705	146596.296875
177.030502	69446.0
178.066101	18515.599609
190.066101	90542.101562
193.077103	5038.600098
195.081696	15085.400391
205.061798	106290.601562
206.0849	50755.101562
266.097595	13338.0
281.108398	139440.40625
291.092987	4607.399902
292.100708	108325.296875
293.108398	393508.1875
295.087311	6170.899902
297.103302	4372.100098
305.09549	6631.299805
306.103699	161726.796875
307.087585	22943.099609
308.096008	15473.700195
309.10321	2211738.25
310.111206	113661.898438
311.119202	88215.5
321.115387	5397.100098
322.098389	5407.200195
323.106293	23362.099609
324.114105	158402.203125
337.112305	3589.399902
339.124695	23813.800781
339.147095	4745.799805
352.145599	25968.699219
354.101013	182064.40625
367.156403	40014.199219
368.104004	20934.900391
395.1633	22235.699219
396.135101	74493.601562
411.122009	9184.900391
411.145996	133912.0
439.152405	2888365.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841578
PEPMASS=293.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM818301 Climbazole|1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)(C)C(=O)C(N1C=CN=C1)Oc1ccc(Cl)cc1
INCHI=InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIAUX=OWEGWHBOCFMBLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841578
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841578
SCANS=217
53.002399	366154.5
55.054401	570534.125
57.070099	21024922.0
67.054298	1452003.5
69.07	94414048.0
70.077797	5042881.0
81.0448	695115.3125
82.052597	6018457.5
85.064796	373017.1875
87.080399	140001.796875
95.049103	133926.0
95.060303	379500.6875
98.999702	1344135.25
103.030899	1148140.375
109.039703	6093673.0
110.999802	147589.0
113.015297	2189485.25
115.075401	12924269.0
124.063103	421567.0
125.015099	136876.796875
126.994598	8666915.0
129.010193	14056099.0
137.1073	3988652.75
139.005707	858197.3125
141.010193	20212354.0
155.025803	7921199.5
159.020599	354806.0
161.0961	957871.3125
162.104095	135645.90625
165.102295	622586.375
166.110199	4353716.5
190.098602	474394.1875
197.072906	55077928.0
225.067703	2382922.0
293.105286	129054648.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841579
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM818403 Cotinine|1-methyl-5-pyridin-3-ylpyrrolidin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1C(c2cccnc2)CCC1=O
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
INCHIAUX=UIKROCXWUNQSPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841579
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841579
SCANS=218
70.065201	2110167.25
80.0495	126294864.0
98.060097	49740292.0
106.0653	500105.1875
118.065201	4500640.0
120.080803	2620591.5
146.060104	14418869.0
149.070999	2647718.75
159.091904	933829.0
177.102295	471690624.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841580
PEPMASS=391.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM818501 Di(2-ethylhexyl)phthalate (DEHP)|DEHP|Bis(2-ethylhexyl) benzene-1,2-dicarboxylate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
INCHI=InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
INCHIAUX=BJQHLKABXJIVAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841580
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841580
SCANS=219
57.070099	10143480.0
65.038597	511509.09375
71.085701	16105630.0
93.033501	413773.90625
113.132599	1283183.125
121.028603	2821603.25
121.039703	363531.09375
149.023499	123207080.0
163.039093	3117786.75
167.034103	15592827.0
181.049606	2586962.75
279.159485	2500050.75
391.284912	281438.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841581
PEPMASS=239.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM818656 Dinoseb|2-Butan-2-yl-4,6-dinitrophenol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC(C)c1cc(cc(c1O)N(=O)=O)N(=O)=O
INCHI=InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3
INCHIAUX=OWZPCEFYPSAJFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841581
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841581
SCANS=220
51.995399	11234.0
136.0401	14338.099609
176.035095	29575.699219
177.042603	17904.400391
178.050903	12901.799805
179.071106	47407.800781
180.030594	14240.5
192.066895	164571.296875
193.025497	357204.0
194.045898	408711.6875
207.041199	53056.898438
208.061493	16043.799805
209.020798	14400.5
209.069702	27539.599609
210.028503	19561.599609
221.056396	20065.699219
222.064606	26927.900391
239.067398	2796844.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841582
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM818701 Irbesartan|2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841582
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841582
SCANS=221
67.054398	823007.125
79.054298	2027077.875
80.0495	1770439.25
84.080803	19236720.0
95.049301	930060.375
112.075897	966173.6875
129.044907	868781.375
140.049393	737549.625
152.062103	1365384.375
153.070007	2925483.25
165.069794	1515979.75
166.077805	505885.3125
167.072906	1013241.1875
167.154297	5464573.5
169.064804	264651.59375
178.065308	2745278.5
179.060394	571882.1875
179.072998	3527173.0
180.080902	35641376.0
181.076294	248808.203125
190.065201	5367533.5
191.072906	833385.8125
192.068298	7149816.5
192.080902	12767202.0
194.059998	1388797.75
195.149399	37357208.0
196.075806	4962374.5
205.076202	10660816.0
206.084106	32023200.0
207.091797	239922032.0
208.075806	2515930.75
235.098007	2461677.25
386.223114	7685096.5
401.233887	5365959.5
429.240204	175167856.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841583
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM818756 Irbesartan|2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841583
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841583
SCANS=222
95.023804	29694.0
110.060204	29300.0
138.079803	153854.703125
139.087601	39326.199219
151.087708	60530.699219
164.095505	308971.09375
175.1241	56434.300781
177.070999	46565.898438
193.134598	8037379.5
195.081497	108189.101562
287.155212	47148.5
353.201904	33591.800781
371.213409	24780.599609
399.218994	354246.40625
427.225006	4586245.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841584
PEPMASS=329.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM818801 Labetalol|2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
INCHI=InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
INCHIAUX=SGUAFYQXFOLMHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841584
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841584
SCANS=223
65.038696	118062.898438
79.054298	68293.398438
91.054298	12791263.0
94.065201	57337.101562
105.070099	53931.398438
106.065201	478534.90625
107.049301	190485.09375
116.0494	171288.90625
117.033401	20834.199219
118.065201	49080.398438
119.049202	97840.796875
120.044502	155222.0
133.052307	72680.101562
133.101303	144746.90625
134.060104	1102957.125
135.044205	189747.09375
136.075806	85049.203125
144.044495	209000.09375
145.028397	58159.101562
147.044006	315533.90625
148.075806	16694.199219
148.112	26621.5
161.059906	66472.398438
162.054993	15175302.0
164.070694	1384067.0
165.054794	1242196.25
172.076004	22701.5
179.081604	1482274.125
180.065598	359056.40625
190.086395	1656431.75
194.081299	198175.203125
207.113007	2221086.25
208.097595	102660.796875
222.113007	16003.799805
252.102097	26614.099609
294.149109	3907429.75
311.17569	14446053.0
312.159698	494232.5
329.186188	9270597.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841585
PEPMASS=327.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM818851 Labetalol|2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
INCHI=InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
INCHIAUX=SGUAFYQXFOLMHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841585
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841585
SCANS=224
106.041298	22998.699219
118.028999	11839.700195
131.037598	50587.898438
132.045303	52431.398438
133.053101	15572.599609
146.024704	5693.700195
149.048203	62203.101562
157.040802	42047.601562
158.048798	3108.800049
159.056198	6591.399902
175.0513	91802.703125
176.059097	153983.203125
177.066895	7077.299805
185.071899	4520.0
187.087708	13394.0
199.087799	3317.699951
266.155396	63463.800781
291.150299	124443.898438
309.160797	474030.6875
327.171387	1028868.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841586
PEPMASS=423.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM818901 Losartan|[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCC1=NC(Cl)=C(CO)N1Cc1ccc(-c2ccccc2C2=NNN=N2)cc1
INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841586
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841586
SCANS=225
77.038803	64705.0
79.054298	524542.0
80.0495	657698.1875
83.085602	78746.0
95.049202	181182.09375
102.010696	73816.703125
108.080803	150732.09375
115.005798	79810.398438
129.0215	260557.0
129.044693	332963.90625
135.091705	318486.59375
140.049301	337145.90625
142.029297	1223456.125
144.057495	55955.101562
151.054596	78747.398438
152.062103	594806.375
153.069901	1249259.125
154.065506	56648.101562
163.054306	170631.203125
165.070007	514471.3125
166.065201	175873.296875
166.077805	151691.09375
167.072998	555956.0
169.065002	217618.296875
171.068405	5889024.5
177.057495	76372.898438
178.065308	729562.375
178.077698	518748.0
179.060593	143739.796875
179.072998	1096254.5
179.085297	57415.0
180.080902	10472278.0
183.068298	74112.203125
189.079102	343976.1875
190.065308	3034104.5
191.073395	337483.1875
192.068298	2172182.0
192.080902	3599839.75
194.060104	491433.59375
195.091797	282207.6875
196.075806	1422387.875
205.076294	3915109.0
206.084106	8486777.0
207.091797	45048068.0
208.075897	702701.875
214.065002	413259.1875
216.080704	300093.0
218.084	76451.796875
219.091995	139060.203125
229.076294	64117.898438
231.0923	248697.203125
232.100006	136372.796875
233.107895	57095.0
235.098007	3031424.0
241.076096	794496.125
242.083603	327243.6875
243.091507	331356.0
244.100494	49749.300781
254.060593	74660.203125
257.094788	180080.90625
258.102905	2340918.25
259.086914	1233163.0
259.110504	164094.296875
267.12439	77149.101562
281.095093	613098.1875
282.102814	669351.125
294.079407	334930.5
295.063507	167732.0
295.110596	163100.296875
298.121704	404701.1875
299.129791	115525.0
311.128998	47822.601562
314.165405	57887.101562
324.149902	853982.1875
341.176392	1941302.25
342.160095	76503.703125
362.142212	1401660.875
377.153198	10237564.0
380.153503	67814.398438
405.159302	23804030.0
423.1698	5329694.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841587
PEPMASS=421.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM818951 Losartan|[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCC1=NC(Cl)=C(CO)N1Cc1ccc(-c2ccccc2C2=NNN=N2)cc1
INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841587
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841587
SCANS=226
113.9981	91743.601562
127.0065	1511128.125
140.014496	14864.0
141.993805	4345.799805
155.038101	208401.90625
156.045898	29798.699219
157.053802	821844.625
165.070908	29134.0
169.053696	3448.100098
174.019608	3806.5
177.070801	5250.5
178.078796	4188.799805
179.086594	824121.375
180.057907	7678.799805
185.048706	33919.300781
187.064301	471816.6875
188.035706	36806.300781
193.065903	65403.398438
195.081497	155068.59375
207.092194	5084.100098
216.080994	6704.100098
223.076706	7320.100098
241.077698	4269.299805
259.136505	4340.899902
270.116913	3957.800049
272.144592	59887.699219
277.053314	13860.700195
291.069305	43232.0
292.077911	13754.200195
297.138	4045.899902
299.155609	24663.0
320.108185	32689.0
333.11731	5317.5
335.132111	157783.703125
363.138885	50158.699219
393.1492	48454.699219
421.15509	3381857.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841588
PEPMASS=515.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM819101 Telmisartan|2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCC1=Nc2c(C)cc(C3=Nc4ccccc4N3C)cc2N1Cc1ccc(-c2ccccc2C(O)=O)cc1
INCHI=InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
INCHIAUX=RMMXLENWKUUMAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841588
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841588
SCANS=227
106.065102	126789.5
133.028397	119371.203125
152.062302	438802.0
155.0858	438765.59375
165.070007	870865.375
166.078094	214749.40625
167.085693	325438.8125
183.080597	570928.875
193.065094	7670036.0
211.0755	7879185.5
260.106293	141673.09375
261.113495	1810656.5
262.121704	819812.875
274.121613	464089.1875
275.129303	2600890.5
276.137299	61392472.0
287.129211	327061.8125
288.136993	621044.375
289.145111	12149656.0
302.15271	522254.6875
303.160797	6339538.0
305.176392	5734004.0
317.176514	2332382.25
453.171387	312342.0
455.186798	637257.0
467.187195	2672325.0
471.183411	125297.703125
485.19751	930834.0
497.234192	22893862.0
515.244873	98539488.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841589
PEPMASS=513.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM819151 Telmisartan|2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCC1=Nc2c(C)cc(C3=Nc4ccccc4N3C)cc2N1Cc1ccc(-c2ccccc2C(O)=O)cc1
INCHI=InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
INCHIAUX=RMMXLENWKUUMAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841589
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841589
SCANS=228
260.107391	6671.100098
272.106689	35601.800781
274.122498	19977.0
285.113892	3281.800049
287.13031	1289079.625
288.138702	6422.200195
299.129395	3673.199951
301.146088	46798.601562
302.153412	28376.800781
303.161499	293926.1875
306.111603	3690.899902
315.161713	34401.0
334.143494	58390.300781
425.178497	6020.200195
426.186188	11329.0
439.192902	20436.5
440.201813	43931.0
469.239685	540354.125
513.229492	816634.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841590
PEPMASS=349.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM819202 Torasemide|N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N`-propan-2-ylcarbamimidate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(C)c1
INCHI=InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
INCHIAUX=NGBFQHCMQULJNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841590
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841590
SCANS=229
67.041702	319859.6875
81.0448	229399.5
94.065102	224588.0
98.005997	380593.3125
122.060097	2349924.0
125.0168	12009925.0
126.0009	720943.625
126.024498	450991.6875
128.016403	266473.09375
129.069794	336528.90625
137.0168	1189038.5
153.011703	728769.8125
156.080795	647835.625
168.068207	13318481.0
169.076096	435114.59375
176.040405	221886.796875
181.076004	828494.125
182.084	4053124.75
183.091797	41566860.0
184.063202	230207.40625
185.071106	962363.8125
186.078903	315746.8125
191.063797	3605623.0
198.078903	4691633.0
199.0867	4902268.5
201.048203	3771353.75
202.056	254957.796875
204.035004	251573.703125
205.043106	228112.09375
214.0737	607764.875
219.058807	8905044.0
229.043106	1793226.375
230.050995	7987967.5
232.029907	218029.5
247.053696	7111539.5
264.080292	206847344.0
290.059509	41099956.0
349.133087	28671066.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841591
PEPMASS=347.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM819252 Torasemide|N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N`-propan-2-ylcarbamimidate [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(C)c1
INCHI=InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
INCHIAUX=NGBFQHCMQULJNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841591
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841591
SCANS=230
108.031799	50593.0
150.996796	8673.900391
156.0	24948.699219
180.005402	5027.799805
181.064301	15716.200195
181.077103	5355.399902
183.092606	16773.5
194.071396	4349.899902
195.080093	113757.101562
196.087997	109740.101562
198.1035	36720.199219
210.0672	15952.200195
226.044907	8557.200195
244.054993	22459.400391
262.065613	1864390.625
347.118896	35762.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841592
PEPMASS=428.891
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM819401 Tris(1,3-dichlorisopropyl)phosphate (TDCPP)|TDCPP|Tris(1,3-dichloropropan-2-yl) phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl
INCHI=InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2
INCHIAUX=ASLWPAWFJZFCKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841592
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841592
SCANS=231
74.999702	947051.1875
80.973701	11299.5
98.984299	7231364.5
116.994797	27775.0
131.010498	44846.601562
136.999802	23385.5
172.976898	31791.699219
180.080902	17709.900391
208.9534	1452398.75
240.979706	16776.900391
318.922607	1460056.5
428.891907	410103.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841593
PEPMASS=120.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM819701 1H-Benzotriazole|2H-Benzotriazole|Benzotriazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N1N=NC2=CC=CC=C12
INCHI=InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIAUX=QRUDEWIWKLJBPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841593
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841593
SCANS=232
65.038696	16043075.0
92.0495	15482997.0
120.055603	442671488.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841594
PEPMASS=215.978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM820101 2-Benzothiazolesulfonic acid|Benzothiazole-2-sulfonic acid|1,3-benzothiazole-2-sulfonic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)C1=NC2=CC=CC=C2S1
INCHI=InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)
INCHIAUX=ZCXGMSGCBDSEOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841594
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841594
SCANS=233
78.033897	109211.203125
84.002899	11127.299805
90.033798	99684.796875
92.0495	358568.1875
94.995102	46727.699219
96.044403	67596.796875
98.005997	13026.900391
106.028801	636125.1875
106.994904	24419.099609
108.003098	11089.5
108.997902	9811.599609
109.010696	70611.0
110.005997	60176.101562
114.967102	117792.203125
122.005898	73517.203125
124.021599	359867.90625
124.0392	25044.300781
134.005905	2720194.5
135.013504	24614.699219
136.021393	26267.0
138.000793	82533.601562
141.977997	324431.8125
150.0009	43400.0
151.008499	17248.0
152.016495	2088267.875
153.977997	589304.5
162.011993	211546.59375
169.9729	1475109.875
173.973404	23154.800781
215.9785	8626452.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841595
PEPMASS=213.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM820151 2-Benzothiazolesulfonic acid|Benzothiazole-2-sulfonic acid|1,3-benzothiazole-2-sulfonic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)C1=NC2=CC=CC=C2S1
INCHI=InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)
INCHIAUX=ZCXGMSGCBDSEOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841595
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841595
SCANS=234
134.006897	15548845.0
150.001907	2828684.25
213.963806	18174082.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841596
PEPMASS=153.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM820301 2-Isopropyl-6-methyl-pyrimidin-4-ol|6-methyl-2-propan-2-yl-1H-pyrimidin-4-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)C1=NC(=O)C=C(C)N1
INCHI=InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
INCHIAUX=AJPIUNPJBFBUKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841596
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841596
SCANS=235
70.065201	25754142.0
84.044403	106586512.0
138.078796	679742.875
153.102295	495289856.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841597
PEPMASS=255.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM820403 2-Isopropylthioxanthone|2-propan-2-ylthioxanthen-9-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)C1=CC2=C(SC3=CC=CC=C3C2=O)C=C1
INCHI=InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3
INCHIAUX=KTALPKYXQZGAEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841597
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841597
SCANS=236
184.033997	1725401.125
185.041504	447005.90625
212.029297	231912.796875
213.036896	124025976.0
239.053406	443158.59375
240.060806	608375.1875
255.083893	145861056.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841598
PEPMASS=151.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM820501 2-Mercaptobenzimidazole|1,3-dihydrobenzimidazole-2-thione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=SC1=NC2=CC=CC=C2N1
INCHI=InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
INCHIAUX=YHMYGUUIMTVXNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841598
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841598
SCANS=237
65.038498	141409.703125
92.0494	544916.875
93.057297	5507021.5
118.052498	2032992.625
119.060402	1085892.875
150.024399	130153.0
151.032394	110769840.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841599
PEPMASS=167.994
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM820603 2-Mercaptobenzothiazole|3H-1,3-benzothiazole-2-thione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=SC1=NC2=CC=CC=C2S1
INCHI=InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
INCHIAUX=YXIWHUQXZSMYRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841599
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841599
SCANS=238
65.038696	140738.203125
92.0495	1274564.875
104.0495	103109.0
109.010597	928301.625
110.018501	415183.5
124.0215	1842567.75
135.013702	2287653.75
136.0215	1503681.25
140.982498	162401.40625
167.993607	61549492.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841600
PEPMASS=165.979
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM820653 2-Mercaptobenzothiazole|3H-1,3-benzothiazole-2-thione [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=SC1=NC2=CC=CC=C2S1
INCHI=InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
INCHIAUX=YXIWHUQXZSMYRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841600
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841600
SCANS=239
134.006897	249300.40625
165.979004	1658454.75
180.954102	2705.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841601
PEPMASS=214.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM821001 Octhilinone|2-Octyl-4-isothiazolin-3-one|2-octyl-1,2-thiazol-3-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCCCCCN1SC=CC1=O
INCHI=InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIAUX=JPMIIZHYYWMHDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841601
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841601
SCANS=240
57.070099	49969516.0
58.995201	846830.0
71.085602	51237404.0
83.990303	564093.875
84.974297	589266.625
102.0009	304067040.0
214.126099	171122368.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841602
PEPMASS=281.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM821102 3-Iodopropynyl butylcarbamate|3-iodoprop-1-ynyl N-butylcarbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCNC(=O)OC#CCI
INCHI=InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,5-6H2,1H3,(H,10,11)
INCHIAUX=DNKGZSOYWMQDTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841602
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841602
SCANS=241
55.018101	562611.625
57.070099	6007963.0
68.049698	68119.398438
74.023697	116784.398438
86.096497	175361.703125
88.039299	59584.398438
96.080803	52601.800781
100.075798	121395.101562
116.070801	70861.203125
126.903702	63165.699219
155.094193	271445.1875
164.9198	23397990.0
166.935303	89747.5
181.946503	67616.703125
182.930099	63219.898438
238.009094	40795.101562
281.998993	555894.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841603
PEPMASS=201.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM821201 4-Amino-N,N-dimethylbenzenesulfonamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)S(=O)(=O)C1=CC=C(N)C=C1
INCHI=InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3
INCHIAUX=BABGMPQXLCJMSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841603
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841603
SCANS=242
65.038696	3267053.25
68.049599	2761659.75
69.0336	243633.796875
78.033897	310340.59375
79.017899	424900.1875
80.0495	355548.1875
92.0495	34531696.0
96.044403	451219.90625
108.044403	38480896.0
110.059998	3408196.25
120.055603	659532.0
156.011307	107345920.0
201.069199	5152488.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841604
PEPMASS=136.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM821301 4-Hydroxybenzotriazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=C2N=NNC2=CC=C1
INCHI=InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)
INCHIAUX=JMTMSDXUXJISAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841604
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841604
SCANS=243
53.038799	545033.8125
54.0341	304591.59375
63.023102	248240.5
68.013199	170030.09375
80.0495	11521138.0
81.0336	1078709.125
90.033897	368539.90625
108.044502	906017.375
136.050598	158305648.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841605
PEPMASS=179.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM821404 4-Methoxycinnamic acid|(E)-3-(4-methoxyphenyl)prop-2-enoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(\C=C\C(O)=O)C=C1
INCHI=InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
INCHIAUX=AFDXODALSZRGIH-QPJJXVBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841605
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841605
SCANS=244
77.038803	17929.800781
79.054298	211035.0
90.046402	31550.300781
91.054298	19654.099609
94.041397	13452.5
95.049103	30372.900391
103.054199	227850.09375
105.069901	203057.09375
109.064796	61195.5
118.041298	352911.0
132.068405	15441.099609
133.064804	3610932.0
137.059692	88651.296875
146.036194	15139.5
146.994904	21871.099609
161.059692	11865142.0
179.070404	161281.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841606
PEPMASS=161.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM821501 4-Methylcoumarin|4-methylchromen-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(=O)OC2=CC=CC=C12
INCHI=InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3
INCHIAUX=PSGQCCSGKGJLRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841606
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841606
SCANS=245
59.0494	3216.300049
79.054298	79828.203125
90.046402	19995.599609
91.054398	14388.900391
95.049202	4994.700195
101.059799	11530.200195
103.054298	74392.898438
105.044899	4435.299805
105.069901	74101.398438
117.069901	3081.0
118.041397	131953.703125
133.064896	966354.1875
146.036407	4623.200195
161.059799	1237729.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841607
PEPMASS=134.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM821601 5-Methyl-1H-benzotriazole|5-Methylbenzotriazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC=C2NN=NC2=C1
INCHI=InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIAUX=LRUDIIUSNGCQKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841607
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841607
SCANS=246
53.038799	924423.875
77.038597	2950719.75
79.054298	27641614.0
80.049599	756073.3125
89.038597	465906.40625
95.049202	3293719.5
96.044403	508913.0
105.044701	1181508.125
106.065102	16488058.0
134.071304	414047200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841608
PEPMASS=212.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM821703 6-Ethoxy-2-mercaptobenzothiazole|6-ethoxy-3H-1,3-benzothiazole-2-thione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC1=CC=C2N=C(S)SC2=C1
INCHI=InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)
INCHIAUX=HOASVNMVYBSLSU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841608
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841608
SCANS=247
108.044403	303726.8125
122.005997	29329.699219
125.0056	126915.796875
126.013496	150270.59375
140.016495	186092.296875
150.0009	410111.90625
151.008698	2258779.25
152.016495	318693.3125
155.993698	29745.599609
156.9776	25934.300781
179.039993	302916.09375
180.047806	53265.800781
182.980896	280324.6875
183.988693	10614222.0
212.019897	22159708.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841609
PEPMASS=210.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM821753 6-Ethoxy-2-mercaptobenzothiazole|6-ethoxy-3H-1,3-benzothiazole-2-thione [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC1=CC=C2N=C(S)SC2=C1
INCHI=InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)
INCHIAUX=HOASVNMVYBSLSU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841609
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841609
SCANS=248
152.971207	4465.399902
180.966095	613662.1875
210.005203	115155.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841610
PEPMASS=329.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM821801 Acid Orange 7 (free acid) [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C2C=CC=CC2=C1N=NC1=CC=C(C=C1)S(O)(=O)=O
INCHI=InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22)
INCHIAUX=RDUJRVXKAIVTDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841610
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841610
SCANS=249
75.023102	17138.5
77.038696	20570.599609
80.0495	73955.796875
81.0336	10493.900391
91.054199	39005.898438
92.049599	16054.200195
95.049103	35677.300781
101.038498	30670.300781
105.0448	6819.0
108.044403	757758.6875
109.0522	69463.898438
115.054199	6160.899902
119.049103	46439.0
127.041298	5186.600098
128.0495	3980933.5
129.0448	114865.101562
146.060104	630127.375
156.044403	4325810.0
158.060196	35628.199219
160.075806	63754.5
173.014206	2335554.5
174.055099	478062.8125
174.992203	23485.0
188.070694	195911.09375
218.084106	15387.700195
219.091797	53629.0
220.076004	5083.299805
220.099396	17360.199219
229.076294	12718.599609
230.083893	15995.200195
231.091705	51568.601562
232.099792	23395.699219
235.086594	7272.299805
247.086899	61147.601562
248.094498	89144.203125
249.102295	21958.099609
250.074097	5717.0
251.000793	6343.299805
279.076691	5339.899902
301.063904	7415.799805
311.048706	384661.09375
312.056488	1597540.5
314.035614	29963.300781
328.051208	15444.799805
329.059296	4854131.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841611
PEPMASS=327.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM821851 Acid Orange 7 (free acid) [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C2C=CC=CC2=C1N=NC1=CC=C(C=C1)S(O)(=O)=O
INCHI=InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22)
INCHIAUX=RDUJRVXKAIVTDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841611
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841611
SCANS=250
93.033096	2128153.75
95.012398	501288.6875
106.028603	55387.101562
107.036499	1428839.875
155.988602	3177124.5
156.996506	140380.40625
157.053207	81630.703125
158.975693	326825.6875
169.991592	323612.09375
170.999496	13125972.0
171.983505	146053.40625
219.081497	171738.59375
235.076096	45646.800781
247.087601	286487.59375
263.082794	80101.101562
327.044403	18916394.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841612
PEPMASS=307.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM822051 Benzophenone-4|Sulisobenzone|5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC(O)=C(C=C1S(O)(=O)=O)C(=O)C1=CC=CC=C1
INCHI=InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
INCHIAUX=CXVGEDCSTKKODG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841612
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841612
SCANS=251
122.000397	65173.199219
123.008202	44256.199219
145.029495	196644.203125
149.996002	104269.203125
154.042404	86803.296875
155.0504	47149.699219
158.037292	90765.203125
182.037292	921361.125
183.044998	131738.296875
184.053101	187480.40625
185.962601	122941.296875
197.024399	58091.101562
198.032196	142884.203125
199.0401	151979.59375
200.047897	488549.1875
200.986099	105030.101562
210.032196	731890.625
211.0401	1802065.5
212.048004	461950.40625
213.957794	456615.0
226.026993	70733.398438
227.071396	2739210.75
228.042801	1524941.125
228.981201	903379.125
263.002014	384579.8125
264.009796	444648.09375
290.996887	1365327.875
292.004608	283183.09375
307.028107	28875856.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841613
PEPMASS=192.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCN(CC)C(=O)C1=CC(C)=CC=C1
INCHI=InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
INCHIAUX=MMOXZBCLCQITDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841613
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841613
SCANS=252
65.038597	3772803.25
67.054398	1073019.25
72.044502	28170106.0
72.080902	3596039.0
91.054199	25124086.0
100.075699	43414640.0
108.056999	912943.8125
109.064796	24715446.0
118.065201	1098104.25
119.049202	722200768.0
192.138306	684205952.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841614
PEPMASS=279.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM822401 Dibutyl phthalate|dibutyl benzene-1,2-dicarboxylate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
INCHI=InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
INCHIAUX=DOIRQSBPFJWKBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841614
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841614
SCANS=253
57.070099	423217.40625
65.038597	42516.699219
93.0336	20765.699219
121.028503	307957.3125
121.039398	30915.199219
149.023407	15447920.0
163.039093	370617.3125
167.033997	20562.699219
181.049606	393853.8125
205.086105	513754.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841615
PEPMASS=251.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM822501 Diphenyl phosphate|diphenyl hydrogen phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1
INCHI=InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)
INCHIAUX=ASMQGLCHMVWBQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841615
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841615
SCANS=254
50.0154	114810.601562
53.038799	1124529.25
55.018101	58911.300781
60.081001	62468.101562
77.038597	2252634.75
81.0336	114541.203125
81.069901	48669.0
94.041298	329157.5
95.049202	6125177.5
98.9842	71700.5
105.0448	1424667.125
109.064903	62006.0
129.010101	67121.0
151.054199	81236.703125
152.062103	2807952.25
153.069901	3937643.25
157.005005	300097.8125
168.057098	293103.40625
169.064896	209098.40625
171.080597	205619.59375
175.015594	1767066.875
179.060501	90371.601562
181.076202	59779.101562
215.025696	422123.90625
233.036407	2884536.5
251.046906	31278444.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841616
PEPMASS=249.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM822551 Diphenyl phosphate|diphenyl hydrogen phosphate [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1
INCHI=InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)
INCHIAUX=ASMQGLCHMVWBQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841616
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841616
SCANS=255
154.990402	653221.125
173.000793	71976.0
249.032303	11771870.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841617
PEPMASS=391.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM822601 Hexa(methoxymethyl)melamine|2-N,2-N,4-N,4-N,6-N,6-N-hexakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC
INCHI=InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3
INCHIAUX=BNCADMBVWNPPIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841617
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841617
SCANS=256
69.0448	2583346.0
82.0401	364892.40625
84.055603	124931.601562
94.040001	121873.796875
96.055702	2234251.0
121.050903	128345.398438
123.066498	620464.625
148.061707	401074.1875
150.077606	373336.0
177.088394	119454216.0
191.104004	443082.59375
193.119904	1193525.0
207.098999	34350952.0
209.114899	1096835.125
223.130096	128634.796875
239.125397	456343.0
253.141006	2562177.5
269.135986	1310702.375
283.151611	47692604.0
301.162292	2007025.625
315.178009	1900362.5
329.193512	1134971.875
345.189087	222804.796875
359.204102	9948438.0
377.214508	2265997.0
391.230499	1077889.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841618
PEPMASS=230.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM822901 Icaridin|Bbutan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC(C)OC(=O)N1CCCCC1CCO
INCHI=InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3
INCHIAUX=QLHULAHOXSSASE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841618
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841618
SCANS=257
56.049702	1310358.75
57.033699	539784.625
57.070099	1537758.625
67.054298	7602907.0
69.07	2132347.75
70.065201	3135610.25
71.049202	13859648.0
83.085503	528750.875
84.080803	7751883.0
93.069901	1770159.625
95.085602	22018050.0
112.112198	27630128.0
113.096199	8436155.0
128.070694	12633408.0
130.122696	434910208.0
156.102005	30431112.0
174.112595	21231846.0
186.185303	2107949.5
230.175293	14895894.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841619
PEPMASS=257.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM823104 Monobenzyl phthalate|2-phenylmethoxycarbonylbenzoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1
INCHI=InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
INCHIAUX=XIKIUQUXDNHBFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841619
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841619
SCANS=258
65.038696	731952.125
91.054298	72634248.0
149.023407	1390967.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841620
PEPMASS=255.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM823154 Monobenzyl phthalate|2-phenylmethoxycarbonylbenzoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1
INCHI=InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
INCHIAUX=XIKIUQUXDNHBFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841620
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841620
SCANS=259
123.044601	72716.898438
133.029297	13640.400391
137.060806	12884.200195
147.008698	229745.796875
149.024399	129351.0
151.039993	98435.601562
165.019196	36924.699219
179.034897	72406.398438
180.057907	3600.199951
181.066101	29509.5
183.081497	1148045.75
190.998398	22027.599609
197.060898	27306.300781
211.076401	277068.8125
227.071793	5298.5
237.055603	24927.800781
255.066299	1199197.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841621
PEPMASS=193.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM823251 Monoethyl phthalate|2-ethoxycarbonylbenzoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC(=O)C1=CC=CC=C1C(O)=O
INCHI=InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)
INCHIAUX=YWWHKOHZGJFMIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841621
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841621
SCANS=260
134.037003	16750.900391
147.008804	31771.199219
147.044998	4840.5
149.060699	55159.699219
165.019501	5535.600098
179.034805	6872.399902
193.050598	152886.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841622
PEPMASS=223.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM823305 Monoisobutyl phthalate|Isobutyl hydrogen phthalate|2-(2-methylpropoxycarbonyl)benzoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)COC(=O)C1=CC=CC=C1C(O)=O
INCHI=InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)
INCHIAUX=RZJSUWQGFCHNFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841622
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841622
SCANS=261
57.070099	6175170.5
65.038597	483056.6875
93.033501	286859.90625
121.028503	3135443.25
121.039597	373763.0
149.023407	120885120.0
163.039001	1718959.0
167.033997	1964752.25
181.049606	1583459.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841623
PEPMASS=221.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM823351 Monoisobutyl phthalate|Isobutyl hydrogen phthalate|2-(2-methylpropoxycarbonyl)benzoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)COC(=O)C1=CC=CC=C1C(O)=O
INCHI=InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)
INCHIAUX=RZJSUWQGFCHNFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841623
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841623
SCANS=262
134.037201	1835865.625
135.045105	96734.296875
147.008698	268008.1875
147.081497	43247.601562
149.097198	324853.6875
151.0401	9738.900391
159.081802	4815.600098
165.019196	52495.800781
175.076202	8018.100098
177.091995	385515.0
179.035004	94244.398438
190.998795	24738.900391
193.086899	8082.600098
221.081894	1143039.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841624
PEPMASS=214.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM823401 N-Butylbenzenesulfonamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCNS(=O)(=O)C1=CC=CC=C1
INCHI=InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
INCHIAUX=IPRJXAGUEGOFGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841624
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841624
SCANS=263
50.015301	370799.09375
51.023201	516392.6875
53.038799	7668317.0
55.018101	272054.40625
57.070099	4781676.0
72.080902	2344503.0
77.038597	18292406.0
79.054298	280566.5
79.980202	239159.0
81.033501	1254267.625
81.069901	335887.40625
94.041397	2596836.0
95.049202	34894380.0
105.0448	11853565.0
109.064796	456667.8125
141.000504	67324984.0
149.023499	68129.898438
158.0271	46743468.0
159.011002	71264.0
173.026901	287520.59375
214.089706	7323520.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841625
PEPMASS=200.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM823601 N-Ethyl-o-toluenesulfonamide|N-ethyl-2-methylbenzenesulfonamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNS(=O)(=O)C1=C(C)C=CC=C1
INCHI=InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3
INCHIAUX=NATWUQFQFMZVMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841625
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841625
SCANS=264
53.038799	132993.796875
55.018002	983948.6875
55.054401	137240.90625
65.038696	9235211.0
67.054298	4494833.5
77.038696	603094.5
91.054298	82058816.0
94.041298	167466.796875
95.049202	1712699.125
105.0448	165513.5
108.056999	2011840.0
109.064796	60789192.0
119.060402	78684312.0
120.057503	721943.5
123.080498	266880.8125
155.016205	121191912.0
173.026505	136347.203125
187.042496	151262.0
200.074097	9541785.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841627
PEPMASS=275.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM823802 Phenylbenzimidazole sulfonic acid|27503-81-7|2-phenyl-3H-benzimidazol-1-ium-5-sulfonate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)C1=CC=C2N=C(NC2=C1)C1=CC=CC=C1
INCHI=InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)
INCHIAUX=UVCJGUGAGLDPAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841627
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841627
SCANS=266
80.0495	127869.203125
92.0494	99368.398438
108.044403	492980.0
182.083893	288300.8125
193.076096	684283.875
194.083893	11425270.0
195.091705	3042389.0
210.078705	313488.40625
211.086594	1961878.875
226.0737	2431098.5
275.048401	83623816.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841628
PEPMASS=273.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM823851 Phenylbenzimidazole sulfonic acid|27503-81-7|2-phenyl-3H-benzimidazol-1-ium-5-sulfonate [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)C1=CC=C2N=C(NC2=C1)C1=CC=CC=C1
INCHI=InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)
INCHIAUX=UVCJGUGAGLDPAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841628
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841628
SCANS=267
193.077103	4576417.0
208.064194	11821.0
209.072098	54197.398438
273.033997	6073174.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841629
PEPMASS=538.75
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM824253 Tetrabromobisphenol A|2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)(C1=CC(Br)=C(O)C(Br)=C1)C1=CC(Br)=C(O)C(Br)=C1
INCHI=InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
INCHIAUX=VEORPZCZECFIRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841629
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841629
SCANS=268
288.88739	13012.700195
366.807892	3372.699951
444.80719	4313.0
538.749817	130085.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841630
PEPMASS=347.916
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM824351 Tetrachlorosalicylanilide|2,3,4,5-tetrachloro-6-hydroxy-N-phenylbenzamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C(=O)NC1=CC=CC=C1
INCHI=InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)
INCHIAUX=BDOBMVIEWHZYDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841630
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841630
SCANS=269
123.9953	26534.099609
124.9795	1657960.75
158.940903	65866.398438
159.972595	795408.375
160.956604	4258480.0
185.951797	93272.296875
347.915588	14019954.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841631
PEPMASS=399.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM824402 Tri(butoxyethyl) phosphate|tris(2-butoxyethyl) phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
INCHI=InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3
INCHIAUX=WTLBZVNBAKMVDP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841631
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841631
SCANS=270
53.038799	354568.8125
55.054501	11794731.0
57.070099	30200104.0
59.049301	2459467.5
83.085602	9696224.0
89.0597	357851.09375
98.9842	9488702.0
101.096199	11133567.0
124.999901	2535423.75
143.010498	4667996.0
145.122192	107067.0
199.073105	40107260.0
224.989502	84620.601562
225.088898	1399492.875
243.099594	1095716.625
255.135605	113477.0
299.162109	59158556.0
343.188995	382525.6875
373.209808	84720.796875
399.251099	42828000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841632
PEPMASS=312.971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM824552 Triclocarban|1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1
INCHI=InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIAUX=ICUTUKXCWQYESQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841632
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841632
SCANS=271
123.9953	45766.101562
126.011101	318357.5
159.972504	3200081.75
312.970612	97942.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841634
PEPMASS=267.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM824801 Tri-isobutyl phosphate|Triisobutyl phosphate|tris(2-methylpropyl) phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)COP(=O)(OCC(C)C)OCC(C)C
INCHI=InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3
INCHIAUX=HRKAMJBPFPHCSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841634
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841634
SCANS=273
57.070099	11817642.0
80.973801	792526.375
98.9842	537032448.0
116.994797	2280673.75
131.010406	2866014.0
155.046799	21246850.0
211.109497	8789442.0
267.172089	710493.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841635
PEPMASS=327.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM824902 Triphenylphosphate|Triphenyl phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1
INCHI=InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H
INCHIAUX=XZZNDPSIHUTMOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841635
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841635
SCANS=274
51.023201	708761.875
53.038799	2881821.75
65.038696	423876.8125
77.038597	7379154.0
81.033501	488080.40625
93.033501	522129.1875
94.041298	1507389.375
95.049202	16426502.0
98.9842	520288.8125
105.044701	4913921.5
109.064796	368813.5
111.043999	301036.3125
121.028397	313608.5
138.994095	340904.5
141.069794	421631.1875
143.085495	238655.296875
151.054199	1060601.375
152.062103	27726410.0
153.069901	29045998.0
157.004898	437253.3125
168.057007	7790078.0
169.064804	2673304.5
170.072601	469288.0
171.080399	4142811.5
175.015503	2484613.0
179.060303	849669.5
181.075897	381150.40625
187.030807	1489422.625
202.077698	1130148.75
203.085602	341966.90625
215.025604	7481457.0
216.034103	431684.5
226.078003	286739.3125
227.085495	1942615.5
228.093399	10305158.0
229.101303	5710035.5
233.036301	40018040.0
244.088699	345008.40625
247.052002	2006446.25
251.046799	21490698.0
291.057098	524699.1875
309.067505	1669337.375
326.071014	228286.203125
327.078186	214828992.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841636
PEPMASS=279.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM825001 Triphenylphosphine oxide|Diphenylphosphorylbenzene [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
INCHI=InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
INCHIAUX=FIQMHBFVRAXMOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841636
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841636
SCANS=275
77.039001	2613602.25
95.004501	1444127.25
95.049103	1832401.75
122.999496	811779.625
128.061996	1056071.25
129.070099	1403330.875
141.010101	2024108.25
154.077606	1298672.125
171.035995	3508372.75
173.051605	19788546.0
183.035797	2454539.25
201.046402	166159280.0
219.057007	189960000.0
233.072693	30514686.0
278.085297	830705.625
279.093506	783362816.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841637
PEPMASS=284.961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM825201 Tris(2-chloroethyl)phosphate|Tris(2-chloroethyl) phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=ClCCOP(=O)(OCCCl)OCCCl
INCHI=InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
INCHIAUX=HQUQLFOMPYWACS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841637
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841637
SCANS=276
59.049301	251379.5
62.999802	59680304.0
80.973503	67051.0
98.9842	47445280.0
116.950401	250180.0
116.994797	160982.5
124.999901	22257816.0
131.010696	69812.703125
160.976593	22968818.0
186.992294	5152115.5
222.968903	28532460.0
248.984695	337906.8125
284.961395	39871880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841638
PEPMASS=110.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM825501 4-Aminophenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=CC=C(O)C=C1
INCHI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
INCHIAUX=PLIKAWJENQZMHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841638
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841638
SCANS=277
55.018101	10780.299805
65.038597	766281.0
67.041603	20009.5
67.054298	60171.898438
80.0495	30529.599609
82.065102	355278.8125
92.0494	822414.1875
93.033401	758746.375
93.057198	45794.601562
109.0522	86234.703125
110.059998	9873000.0
121.039597	112646.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841639
PEPMASS=213.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM825601 4`-Bromacetanilide|4`-Bromoacetanilid|N-(4-bromophenyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)NC1=CC=C(Br)C=C1
INCHI=InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)
INCHIAUX=MSLICLMCQYQNPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841639
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841639
SCANS=278
66.046501	88798.0
92.0494	139542.90625
93.057297	47525712.0
94.041298	69033.296875
135.067795	2946596.75
171.975601	19039490.0
172.960007	116631.101562
195.975601	170092.0
213.986099	42293628.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841641
PEPMASS=128.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM825801 4-Chloroaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=CC=C(Cl)C=C1
INCHI=InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
INCHIAUX=QSNSCYSYFYORTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841641
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841641
SCANS=280
65.038597	77983.296875
75.022697	82099.101562
86.999496	83115.898438
92.0494	351333.5
93.057198	28717500.0
110.999298	151870.5
128.026001	67521584.0
139.005493	513780.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841642
PEPMASS=95.0604
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM826401 4-Methylpyrimidine|4-Methylpyrimidin [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC=NC=N1
INCHI=InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3
INCHIAUX=LVILGAOSPDLNRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841642
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841642
SCANS=281
67.054298	132783.5
68.0495	1091548.5
78.033798	134597.90625
95.060303	35616760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841643
PEPMASS=100.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM826601 Cyclohexylamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1CCCCC1
INCHI=InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2
INCHIAUX=PAFZNILMFXTMIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841643
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841643
SCANS=282
53.038799	152435.296875
55.054401	4621998.0
58.028999	19830.0
83.085503	18227198.0
100.112099	6008278.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841644
PEPMASS=280.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM826701 Dibenz[a,h]acridine|Dibenzo[a,h]acridine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CC=C2C(C=CC3=NC4=C(C=CC5=CC=CC=C45)C=C23)=C1
INCHI=InChI=1S/C21H13N/c1-3-7-17-14(5-1)11-12-20-19(17)13-16-10-9-15-6-2-4-8-18(15)21(16)22-20/h1-13H
INCHIAUX=JNCSIWAONQTVCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841644
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841644
SCANS=283
278.095795	58369.101562
279.103912	140571.5
280.111908	31494338.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841645
PEPMASS=331.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM827002 Dicyclohexyl phthalate|Dicyclohexyl benzene-1,2-dicarboxylate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1
INCHI=InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2
INCHIAUX=VOWAEIGWURALJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841645
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841645
SCANS=284
55.054401	295133.8125
65.038902	226532.40625
83.085503	992051.125
121.028297	490173.5
149.0233	75907032.0
163.038895	1372835.375
167.033798	17993046.0
181.049393	1202583.625
231.101593	941512.5
249.112106	6594526.0
331.190308	1221939.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841646
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM827301 Benzocaine|Ethyl-p-aminobenzoate|Ethyl 4-aminobenzoate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC(=O)C1=CC=C(N)C=C1
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841646
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841646
SCANS=285
53.038799	275292.8125
65.038803	265793.8125
77.038597	884384.3125
92.0494	888958.3125
93.057198	746446.125
94.065102	45617136.0
95.049103	1462698.0
105.044601	519428.90625
120.044296	46175100.0
122.096199	290315.3125
138.054794	97499832.0
166.086197	15881942.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841647
PEPMASS=239.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM827751 1,3-Dihydroxyanthraquinone|Xanthopurpurin|1,3-dihydroxyanthracene-9,10-dione [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1
INCHI=InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H
INCHIAUX=WPWWKBNOXTZDQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841647
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841647
SCANS=286
155.050201	77742.398438
167.050201	662504.5
183.045502	154287.796875
195.045105	8475233.0
197.024307	404276.1875
210.032303	347473.3125
211.0401	10074281.0
239.034897	70010720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841648
PEPMASS=231.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM828202 Benzanthrone|1,9-Benz-10-anthrone|Benzo[a]phenalen-7-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C1c2ccccc2-c2cccc3cccc1c23
INCHI=InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H
INCHIAUX=HUKPVYBUJRAUAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841648
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841648
SCANS=287
202.077698	8780502.0
203.085602	9801012.0
230.072205	726415.8125
231.080505	404766912.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841649
PEPMASS=254.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM828302 10-Azabenzo[a]pyrene|10-Azabenzo(a)pyrene|pyreno[1,2-b]pyridine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1cnc2c(c1)cc1ccc3cccc4ccc2c1c34
INCHI=InChI=1S/C19H11N/c1-3-12-6-7-14-11-15-5-2-10-20-19(15)16-9-8-13(4-1)17(12)18(14)16/h1-11H
INCHIAUX=BYFIUFNRSNKODH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841649
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841649
SCANS=288
226.076797	1403074.0
253.088593	18249866.0
254.096405	731748096.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841652
PEPMASS=191.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM829401 4-Nitroquinoline-1-oxide|4-Nitroquinoline N-oxide|4-nitro-1-oxidoquinolin-1-ium [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=[O-][N+](=O)c1cc[n+]([O-])c2ccccc12
INCHI=InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
INCHIAUX=YHQDZJICGQWFHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841652
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841652
SCANS=291
53.038799	73443.101562
66.046501	74963.796875
77.038597	179494.296875
89.038498	100651.703125
90.046402	621124.3125
91.041702	592918.8125
93.057098	79588.203125
94.041298	39218.5
95.049202	430746.6875
101.038902	53423.699219
104.0495	1224584.75
105.0336	58852.800781
105.0448	119202.5
105.057404	167380.0
109.052399	39626.699219
116.0495	2245603.25
117.057297	369939.40625
119.036598	36558.898438
120.044502	68990.296875
121.0522	47095.398438
128.0495	3254929.5
132.044403	1525787.875
133.0522	302759.1875
134.023804	79487.0
144.044403	1078801.625
145.0522	12010581.0
148.0392	49985.699219
149.047195	1538652.625
160.039307	330164.5
161.047104	9279911.0
162.0186	1224775.375
176.034302	42839.0
177.042099	3884253.5
180.029205	1063695.375
191.045105	23546920.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841653
PEPMASS=196.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM830402 Acridinone|1-Acridinol|10H-acridin-1-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=c1cccc2[nH]c3ccccc3cc12
INCHI=InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,14H
INCHIAUX=DSTNUFDTTMKLQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841653
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841653
SCANS=292
167.0728	3315483.25
195.0681	1686923.625
196.075806	714868416.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841655
PEPMASS=230.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM830601 Benz(c)acridine|Benz[c]acridine|benzo[c]acridine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2nc3c(ccc4ccccc34)cc2c1
INCHI=InChI=1S/C17H11N/c1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)18-17(14)15/h1-11H
INCHIAUX=OAPPEBNXKAKQGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841655
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841655
SCANS=294
228.080093	1377369.75
229.088394	2964222.5
230.096497	1003154048.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841656
PEPMASS=280.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM830901 Dibenzo[a,j]acridine|Dibenz[a,j]acridine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1ccc2c(c1)ccc1nc3ccc4ccccc4c3cc21
INCHI=InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H
INCHIAUX=ANUCHZVCBDOPOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841656
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841656
SCANS=295
278.096191	2396208.75
279.104309	5975319.5
280.112305	929732032.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841657
PEPMASS=119.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM831203 Indazole|1H-indazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1n[nH]c2ccccc12
INCHI=InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
INCHIAUX=BAXOFTOLAUCFNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841657
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841657
SCANS=296
59.049301	265711.8125
65.038696	1035369.8125
92.0495	7727549.0
119.060402	139034992.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841658
PEPMASS=225.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM831701 PHIP|1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cn1c2cc(cnc2[nH]c1=N)-c1ccccc1
INCHI=InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
INCHIAUX=UQVKZNNCIHJZLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841658
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841658
SCANS=297
140.049194	378344.3125
157.076096	954753.375
165.077103	533124.375
167.060593	713824.875
181.075699	414517.3125
183.091797	853020.0
184.086899	714435.625
208.087097	1426030.625
210.090103	14844303.0
225.113495	342511808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841660
PEPMASS=323.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM831806 Chloramphenicol|2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O
INCHI=InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1
INCHIAUX=WIIZWVCIJKGZOK-RKDXNWHRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841660
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841660
SCANS=299
82.945099	44182.601562
118.065201	5629.600098
119.073097	26148.199219
127.966904	4146.0
132.057098	14916.200195
145.052307	4277.799805
146.060394	2860.399902
148.063095	3954.199951
149.015396	3379.899902
150.023605	3301.199951
164.026093	4756.799805
165.066101	245288.0
170.060303	6739.0
178.050201	3264.300049
206.036804	20661.300781
229.005905	22540.0
241.005997	37519.5
257.996002	64024.398438
269.996094	3965.399902
274.99881	355964.5
286.99881	6999.100098
305.009491	141206.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841661
PEPMASS=321.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM831851 Chloramphenicol|2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O
INCHI=InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1
INCHIAUX=WIIZWVCIJKGZOK-RKDXNWHRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841661
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841661
SCANS=300
84.007401	7387.5
121.0289	223649.59375
125.951302	5283.200195
126.935501	21456.400391
135.032196	3630.699951
148.040497	44612.5
150.019501	5283.100098
151.027496	222570.59375
152.035294	552376.375
159.032394	13298.700195
164.035095	4175.700195
166.014801	5893.799805
176.035294	103042.0
194.046005	146902.203125
219.041107	6374.600098
237.051804	19569.099609
249.052002	35508.898438
257.033508	282663.59375
321.005005	537175.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841663
PEPMASS=278.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM832201 Venlafaxine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
INCHI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIAUX=PNVNVHUZROJLTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841663
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841663
SCANS=302
58.0653	24419702.0
79.054398	97801.898438
81.069901	233600.796875
107.085899	131035.796875
121.064903	3290944.0
135.080597	104605.796875
147.080505	1456198.625
152.143402	85962.0
159.080399	256478.90625
173.096405	661085.0
215.143295	1087204.875
222.077896	70093.601562
260.201294	5900813.5
278.211792	9778740.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841664
PEPMASS=175.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM832302 2,4-Toluene diisocyanate|2,4-diisocyanato-1-methylbenzene [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=C(C=C(C=C1)N=C=O)N=C=O
INCHI=InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
INCHIAUX=DVKJHBMWWAPEIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841664
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841664
SCANS=303
53.038799	6116.299805
65.038803	4509.5
77.038696	14877.400391
79.054298	19734.400391
92.049698	29224.0
95.049202	25359.400391
96.044502	14506.900391
104.049599	199462.0
105.044701	14209.400391
105.057404	3186.399902
106.0289	57432.5
107.049202	2949.899902
119.056602	3050.5
119.060501	54003.5
120.044502	129796.0
131.060501	58998.898438
132.044495	284147.59375
133.052307	42242.699219
147.055405	604531.875
148.039307	15288.799805
158.994797	4091.5
160.026901	218067.40625
160.0504	19595.199219
161.010101	32936.601562
173.034897	51872.699219
175.0504	1337614.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841665
PEPMASS=254.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM832451 4-Methylumbelliferyl sulfate|(4-methyl-2-oxochromen-7-yl) hydrogen sulfate [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(=O)OC2=CC(OS(O)(=O)=O)=CC=C12
INCHI=InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)
INCHIAUX=FUYLLJCBCKRIAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841665
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841665
SCANS=304
131.050003	97836.0
133.029297	77074.296875
147.044998	52627.800781
175.039993	12309776.0
254.996902	2159405.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841666
PEPMASS=445.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM832552 Estrone-3-(beta-D-glucuronide)|Estrone glucuronide|(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-ca [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)[C@@H]1CCC2=O
INCHI=InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1
INCHIAUX=FJAZVHYPASAQKM-JBAURARKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841666
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841666
SCANS=305
129.018997	75437.0
145.065796	20290.599609
157.014008	27240.0
161.024307	5710.100098
175.024796	310288.59375
269.154694	1376819.625
427.176208	16501.5
445.186707	2280686.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841667
PEPMASS=349.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM832651 Estrone-3-sulfate|[6,7-3H] E1S|(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) hydrogen sulfate [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC12CCC3C(CCC4=CC(OS(O)(=O)=O)=CC=C34)C1CCC2=O
INCHI=InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)
INCHIAUX=JKKFKPJIXZFSSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841667
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841667
SCANS=306
145.065704	68229.898438
269.154602	8160714.0
285.149994	25903.900391
349.111298	13705815.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841668
PEPMASS=351.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM832751 4-Methylumbelliferyl glucuronide|(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(=O)OC2=CC(O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12
INCHI=InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12+,13+,14-,16+/m0/s1
INCHIAUX=ARQXEQLMMNGFDU-SQCNAZHOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841668
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841668
SCANS=307
98.009102	3012.300049
129.018906	28955.300781
130.042404	3622.800049
131.050095	26157.199219
133.029297	21287.0
147.045197	12631.900391
157.014404	18925.900391
175.024902	279877.1875
175.0401	1559947.25
351.072113	268055.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841669
PEPMASS=276.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM832851 Azathioprine|6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1C=NC(=C1SC1=C2NC=NC2=NC=N1)[N+]([O-])=O
INCHI=InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
INCHIAUX=LMEKQMALGUDUQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841669
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841669
SCANS=308
134.023193	15878.200195
138.984299	2793.5
144.031494	4246.399902
158.003006	188997.5
229.029907	6388.399902
230.037399	5179.0
276.030914	577916.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841670
PEPMASS=223.007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM833051 1-Naphthol-5-sulfonic acid|5-hydroxynaphthalene-1-sulfonic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=CC2=C(C=CC=C12)S(O)(=O)=O
INCHI=InChI=1S/C10H8O4S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6,11H,(H,12,13,14)
INCHIAUX=YLKCHWCYYNKADS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841670
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841670
SCANS=309
143.050201	255766.40625
158.037399	55048.300781
159.045105	832484.625
221.999298	13045.900391
223.007004	7569678.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841671
PEPMASS=245.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM833151 2,2`,4,4`-Tetrahydroxybenzophenone|bis(2,4-dihydroxyphenyl)methanone [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC(O)=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1
INCHI=InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H
INCHIAUX=WXNRYSGJLQFHBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841671
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841671
SCANS=310
129.070496	19205.099609
131.050003	19720.099609
135.008606	14295693.0
153.019302	4226572.5
156.0578	69700.0
157.065903	129988.101562
158.037292	44555.601562
159.045105	336027.09375
167.034897	398749.90625
177.055695	111726.703125
201.055603	363125.40625
227.034698	175998.59375
245.045502	10558904.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841672
PEPMASS=215.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM833201 2,4-Dihydroxybenzophenone|(2,4-dihydroxyphenyl)-phenylmethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1
INCHI=InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H
INCHIAUX=ZXDDPOHVAMWLBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841672
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841672
SCANS=311
77.038803	61458.101562
81.0336	131129.203125
95.049301	44545.199219
105.0336	1599906.0
109.0289	13624.599609
137.023407	6662219.5
215.070496	4477923.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841673
PEPMASS=213.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM833251 2,4-Dihydroxybenzophenone|(2,4-dihydroxyphenyl)-phenylmethanone [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1
INCHI=InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H
INCHIAUX=ZXDDPOHVAMWLBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841673
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841673
SCANS=312
135.008606	6566439.0
141.071106	149193.09375
143.050201	144428.40625
153.019302	1107023.25
154.042496	52134.199219
167.035095	152967.5
167.050095	33901.800781
169.065903	2958129.0
171.045105	187368.203125
213.055603	24947316.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841674
PEPMASS=346.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM833401 Omeprazole|6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C2N=C(NC2=C1)S(=O)CC1=NC=C(C)C(OC)=C1C
INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841674
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841674
SCANS=313
108.081001	122962.703125
120.080902	304078.90625
121.088799	704665.8125
122.096397	231784.296875
136.075806	7110834.5
149.071106	2611359.75
150.091599	1686770.5
151.099396	5190662.0
152.016693	131148.59375
165.024597	249240.296875
166.086395	288451.8125
168.102203	2659921.5
179.027496	1019968.8125
180.048004	4445800.5
181.055695	789026.125
198.058594	14682249.0
208.096603	55873.800781
236.134903	50708.0
328.11261	68675.203125
346.122803	536316.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841675
PEPMASS=344.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM833453 Omeprazole|6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=C2N=C(NC2=C1)S(=O)CC1=NC=C(C)C(OC)=C1C
INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841675
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841675
SCANS=314
147.020004	66309.0
178.992004	238247.09375
194.015503	396864.90625
344.108398	7162.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841676
PEPMASS=294.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM833501 Nonivamide|N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCCCCCC(=O)NCC1=CC=C(O)C(OC)=C1
INCHI=InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)
INCHIAUX=RGOVYLWUIBMPGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841676
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841676
SCANS=315
57.070099	218717.90625
71.085701	314259.40625
81.069901	88727.601562
91.054298	52112.699219
94.041397	230725.09375
122.036301	923676.6875
137.059692	30740426.0
141.127396	666380.375
158.154099	342466.5
170.1539	261876.0
294.20639	505382.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841677
PEPMASS=384.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM833601 Pantoprazole|6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3N2)=C1OC
INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841677
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841677
SCANS=316
92.0495	65199.898438
93.057404	63370.101562
107.073097	549817.3125
108.044701	46754.800781
110.060204	145890.40625
122.060303	305261.3125
136.039505	211049.796875
138.054993	8472191.0
139.009094	47440.699219
152.070801	325535.90625
153.078506	1895672.5
153.996002	66007.398438
154.050003	226963.0
167.003693	178257.90625
168.065796	259741.703125
170.081207	198732.203125
181.019302	41264.199219
182.0271	82213.0
185.052704	71918.898438
200.037796	7347243.0
215.008194	46467.0
224.109894	39700.398438
384.082794	713245.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841678
PEPMASS=382.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM833651 Pantoprazole|6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3N2)=C1OC
INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841678
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841678
SCANS=317
102.021103	96186.703125
130.016998	19239.900391
133.994293	7522.899902
141.009506	6306.799805
147.019806	36219.300781
150.996994	6463.700195
161.015594	751385.875
161.989304	161537.296875
162.023407	202572.703125
178.018402	105149.0
178.992004	97545.203125
181.994995	10623.5
182.0298	11270.700195
189.983795	35895.101562
198.024597	12829.5
209.990402	336499.59375
229.996597	5550441.5
382.067688	84724.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841679
PEPMASS=303.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM833703 Abietic acid|(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1
INCHI=InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
INCHIAUX=RSWGJHLUYNHPMX-ONCXSQPRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841679
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841679
SCANS=318
57.070099	5411.899902
67.054298	14675.5
69.07	11975.900391
79.054298	16903.599609
81.069901	54113.898438
91.054199	5980.799805
93.069901	64514.800781
95.085503	14999.5
105.069901	6788.399902
107.085503	48909.398438
109.101303	63831.601562
111.116798	2995.5
119.085503	5190.700195
121.101196	82112.796875
123.116898	219272.40625
133.101395	22729.0
135.116898	60318.800781
137.132599	23617.400391
139.111893	27373.900391
147.116699	19204.800781
149.132507	80082.0
159.116501	4395.600098
161.132706	3097.800049
167.106705	23787.599609
173.132401	4251.799805
179.106705	3763.5
193.122696	3562.100098
201.163696	14450.900391
257.226501	72581.398438
285.221008	23965.599609
303.232086	179607.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841680
PEPMASS=222.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM834151 5-Aminonaphthalene-2-sulfonic acid|5-Amino-2-naphthalenesulfonic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=C2C=CC(=CC2=CC=C1)S(O)(=O)=O
INCHI=InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)
INCHIAUX=UWPJYQYRSWYIGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841680
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841680
SCANS=319
107.049103	11496.099609
131.050201	12601.5
157.053299	11285.700195
158.061096	2146837.0
222.022995	10585360.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841681
PEPMASS=223.971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM834202 6-Bromo-2(1H)-quinolinone|6-Bromoquinolin-2(1H)-one|6-Bromo-1H-quinolin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=BrC1=CC2=C(NC(=O)C=C2)C=C1
INCHI=InChI=1S/C9H6BrNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12)
INCHIAUX=YLAFBGATSQRSTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841681
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841681
SCANS=320
127.041801	200218.703125
145.052399	83813.296875
205.960205	1504175.0
223.970795	14417138.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841682
PEPMASS=360.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM834302 Capecitabine|pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
INCHI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
INCHIAUX=GAGWJHPBXLXJQN-UORFTKCHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841682
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841682
SCANS=321
71.085602	437865.90625
113.014603	60903.601562
130.041199	5200825.0
156.020096	46587.5
174.031097	5875939.0
244.109406	7844867.0
360.157013	51556.800781
372.013611	31230.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841683
PEPMASS=358.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM834351 Capecitabine|pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
INCHI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
INCHIAUX=GAGWJHPBXLXJQN-UORFTKCHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841683
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841683
SCANS=322
85.064301	12492.200195
106.016098	25207.699219
107.024002	57717.898438
113.014603	11110.099609
125.015198	131961.90625
127.0308	5908.0
129.0103	48314.699219
133.004395	6316.5
135.020004	7288.5
136.015106	10565.900391
148.015106	9093.299805
150.006897	20674.199219
153.010498	394639.3125
154.005798	2796591.25
155.082596	81696.398438
164.009506	5394.200195
168.021606	5876.899902
176.010101	19189.400391
196.016296	30116.300781
199.088699	102723.5
221.093201	58297.800781
242.094604	105555.203125
284.105011	76571.601562
358.141998	5317065.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841686
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM834702 Warfarin|4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O
INCHI=InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
INCHIAUX=PJVWKTKQMONHTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841686
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841686
SCANS=325
68.997299	42510.398438
77.038902	38349.5
91.054298	85936.296875
95.049202	198073.796875
105.07	45020.0
121.028503	1083135.5
129.070007	642921.1875
131.049103	336220.09375
147.080505	3335871.0
155.085602	687768.6875
157.028793	56964.699219
163.039093	19449144.0
167.085693	230772.703125
171.080307	174984.09375
173.023499	273239.1875
175.039307	176708.09375
178.077805	54469.398438
179.085602	74684.5
183.080704	1258254.625
189.054703	191889.90625
191.033997	2288582.5
194.008408	38917.0
195.080704	47613.800781
205.049805	77540.796875
205.065002	182121.09375
223.075607	665600.375
233.059799	334129.09375
251.070496	13155198.0
291.102295	303983.1875
309.112396	8860281.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841687
PEPMASS=307.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM834752 Warfarin|4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O
INCHI=InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
INCHIAUX=PJVWKTKQMONHTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841687
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841687
SCANS=326
130.042206	82166.0
133.065796	119188.703125
157.065903	80660.796875
161.024399	10588462.0
195.081497	62164.0
206.0737	213543.5
219.081497	38138.699219
221.060806	43499.898438
221.097107	47252.300781
222.068405	46627.800781
223.076294	343323.09375
250.063599	6823440.0
261.092499	63094.5
263.108307	62767.601562
289.087494	65173.5
307.097504	18632278.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841688
PEPMASS=187.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM834801 2-Methyl-6-phenyl-4H-pyran-4-one|2-methyl-6-phenylpyran-4-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(=O)C=C(O1)C1=CC=CC=C1
INCHI=InChI=1S/C12H10O2/c1-9-7-11(13)8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3
INCHIAUX=PEYODCCEJQCEBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841688
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841688
SCANS=327
68.997101	724304.1875
85.028397	1847412.625
91.054199	2098347.5
103.054199	2099303.5
105.033501	1831440.375
129.033493	594420.1875
131.085403	959690.6875
141.069901	756455.8125
144.057007	731389.625
187.075302	524160224.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841689
PEPMASS=185.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM834853 2-Methyl-6-phenyl-4H-pyran-4-one|2-methyl-6-phenylpyran-4-one [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(=O)C=C(O1)C1=CC=CC=C1
INCHI=InChI=1S/C12H10O2/c1-9-7-11(13)8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3
INCHIAUX=PEYODCCEJQCEBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841689
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841689
SCANS=328
129.070602	7048.600098
143.050095	11476.900391
156.057999	17404.199219
157.065903	96353.796875
167.050201	6037.399902
183.045197	7003.399902
184.052994	20463.900391
185.060806	2256143.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841690
PEPMASS=187.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM835001 3,3`-Biphenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC(=CC=C1)C1=CC(O)=CC=C1
INCHI=InChI=1S/C12H10O2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8,13-14H
INCHIAUX=VZQSBJKDSWXLKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841690
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841690
SCANS=329
68.997101	724304.1875
85.028397	1847412.625
91.054199	2098347.5
103.054199	2099303.5
105.033501	1831440.375
129.033493	594420.1875
131.085403	959690.6875
141.069901	756455.8125
144.057007	731389.625
187.075302	524160224.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841691
PEPMASS=185.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM835053 3,3`-Biphenol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC(=CC=C1)C1=CC(O)=CC=C1
INCHI=InChI=1S/C12H10O2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8,13-14H
INCHIAUX=VZQSBJKDSWXLKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841691
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841691
SCANS=330
129.070602	7048.600098
143.050095	11476.900391
156.057999	17404.199219
157.065903	96353.796875
167.050201	6037.399902
183.045197	7003.399902
184.052994	20463.900391
185.060806	2256143.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841692
PEPMASS=223.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM835301 Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC(=O)C1=CC=CC=C1C(=O)OCC
INCHI=InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
INCHIAUX=FLKPEMZONWLCSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841692
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841692
SCANS=331
65.038498	206295.796875
93.033501	112277.203125
121.028397	1262506.875
149.0233	66349924.0
163.039001	872088.125
167.033905	98555.101562
177.054596	19318612.0
181.0495	810419.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841693
PEPMASS=402.843
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM835553 Hexachlorophene|Hexachlorophen|3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=C(CC2=C(Cl)C(Cl)=CC(Cl)=C2O)C(Cl)=C(Cl)C=C1Cl
INCHI=InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
INCHIAUX=ACGUYXCXAPNIKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841693
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841693
SCANS=332
132.961502	7263.0
158.940994	388689.5
194.917603	3099587.0
252.934402	3419.0
266.917908	11851.700195
302.894287	212510.296875
330.889099	21304.400391
366.865692	858021.375
402.842499	3110767.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841694
PEPMASS=253.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM835601 Hexazinone|3-Cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C
INCHI=InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
INCHIAUX=CAWXEEYDBZRFPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841694
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841694
SCANS=333
55.054401	147885.703125
58.065201	83842.296875
71.060402	13410524.0
72.044403	424682.09375
83.024002	639613.625
83.085503	608283.0
85.075996	8692972.0
101.0345	1063228.375
114.066101	955381.0
128.081802	276555.8125
171.087494	74197560.0
253.165802	21315524.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841695
PEPMASS=120.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM836003 Indoline|Indoline|2,3-dihydro-1H-indole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1CC2=CC=CC=C2N1
INCHI=InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
INCHIAUX=LPAGFVYQRIESJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841695
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841695
SCANS=334
77.0383	298480.90625
79.054199	499165.5
91.0541	646654.875
93.057198	537712.0
93.069801	2029545.0
94.065002	1120723.875
103.0541	5116646.5
118.065002	2406960.25
119.072899	604306.3125
120.080597	294769408.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841696
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM836401 Methyl pyrazine 2-carboxylate|Methyl pyrazine-2-carboxylate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC(=O)C1=CN=CC=N1
INCHI=InChI=1S/C6H6N2O2/c1-10-6(9)5-4-7-2-3-8-5/h2-4H,1H3
INCHIAUX=TWIIRMSFZNYMQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841696
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841696
SCANS=335
52.018299	123253.203125
67.054199	13800.099609
69.033501	53455.898438
69.044701	12448.5
79.028999	926396.6875
81.033401	71870.703125
81.044601	137553.5
83.049103	30883.099609
95.049103	34071.800781
97.039497	9755976.0
99.0438	20260.199219
107.023903	607503.5
111.043999	15519.5
111.055199	58358.800781
121.039703	14461.5
125.034401	9729142.0
127.038696	31921.400391
139.050003	2942251.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841697
PEPMASS=88.0757
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM836501 Morpholine|Morpholin [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1COCCN1
INCHI=InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2
INCHIAUX=YNAVUWVOSKDBBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841697
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841697
SCANS=336
60.044498	154215.59375
68.0495	287139.40625
70.065102	13310395.0
71.012802	81850.601562
88.0756	66217888.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841698
PEPMASS=220.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM836601 N-Phenyl-2-naphthylamine|N-Phenylnaphthalen-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N(C1=CC=CC=C1)C1=CC2=CC=CC=C2C=C1
INCHI=InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H
INCHIAUX=KEQFTVQCIQJIQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841698
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841698
SCANS=337
65.038696	994999.5
92.0495	10826245.0
93.057297	2590309.0
104.0495	269800.8125
115.054199	4424522.0
124.0756	241457.0
128.061996	4734053.5
142.065094	5348327.5
143.072906	49743932.0
178.077606	387993.0
193.101898	415011.8125
202.077698	714216.125
203.085403	2573811.0
204.0811	759271.125
204.093002	297732.6875
205.088699	1631567.5
218.0961	481656.5
219.105103	1228454.5
220.112	171591408.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841699
PEPMASS=147.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM836801 Phenyltetrazole|5-Phenyl-1H-tetrazole|5-phenyl-2H-tetrazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N1N=NN=C1C1=CC=CC=C1
INCHI=InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)
INCHIAUX=MARUHZGHZWCEQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841699
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841699
SCANS=338
65.038597	37728.300781
66.046402	46938.398438
77.038399	92411.101562
90.046402	66294.796875
91.054199	245959.09375
92.049202	29825.199219
95.048897	53721.898438
104.0494	27829054.0
119.060303	506456.1875
147.066406	4119690.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841700
PEPMASS=313.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM836901 Benzyl butyl phthalate|2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate|2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCOC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1
INCHI=InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
INCHIAUX=IRIAEXORFWYRCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841700
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841700
SCANS=339
57.070099	484887.59375
65.038696	1114552.875
91.054199	95839864.0
121.028397	451610.3125
149.023407	38003172.0
163.038895	686730.1875
181.0495	626795.125
205.085999	3102814.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841701
PEPMASS=247.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM837002 Diallyl phthalate|bis(prop-2-enyl) benzene-1,2-dicarboxylate|bis(prop-2-enyl) benzene-1,2-dicarboxylate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C
INCHI=InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2
INCHIAUX=QUDWYFHPNIMBFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841701
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841701
SCANS=340
53.002399	494716.3125
53.997601	117224.0
149.023102	230329.59375
189.054596	8280093.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841702
PEPMASS=86.0964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM837103 Piperidine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1CCNCC1
INCHI=InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
INCHIAUX=NQRYJNQNLNOLGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841702
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841702
SCANS=341
67.054199	154857.703125
69.069801	4799086.0
86.096199	151825584.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841703
PEPMASS=255.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM837253 Purpurin|1,2,4-trihydroxyanthracene-9,10-dione [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC(O)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O
INCHI=InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
INCHIAUX=BBNQQADTFFCFGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841703
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841703
SCANS=342
171.044907	4959.399902
183.045303	6598.899902
227.035004	72580.398438
255.029999	352911.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841704
PEPMASS=327.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM837451 Sulcotrione|2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CS(=O)(=O)C1=CC=C(C(=O)C2C(=O)CCCC2=O)C(Cl)=C1
INCHI=InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIAUX=PQTBTIFWAXVEPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841704
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841704
SCANS=343
212.048203	17519.800781
215.0354	11640.299805
241.966797	3035.899902
249.022797	16315.099609
291.033295	265519.1875
327.01059	13474.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841705
PEPMASS=288.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM837601 Tribenzylamine|N,N-dibenzyl-1-phenylmethanamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C(N(CC1=CC=CC=C1)CC1=CC=CC=C1)C1=CC=CC=C1
INCHI=InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2
INCHIAUX=MXHTZQSKTCCMFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841705
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841705
SCANS=344
65.038597	3857032.75
91.054199	311825088.0
106.065002	842607.6875
115.0541	316603.5
120.080704	9195466.0
141.069504	771072.3125
153.069901	1005894.625
165.069901	3273717.5
166.077606	9511560.0
179.085297	2211911.5
181.100998	38499572.0
196.112	22460484.0
288.174591	177711088.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841706
PEPMASS=218.962
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM837851 2,4-Dichlorophenoxyacetic acid|2-(2,4-dichlorophenoxy)acetic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)COc1ccc(Cl)cc1Cl
INCHI=InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
INCHIAUX=OVSKIKFHRZPJSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841706
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841706
SCANS=345
124.9795	1172732.0
160.956604	35765548.0
218.962097	381280.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841707
PEPMASS=230.007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM837901 Dimethoate|2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC(=O)CSP(=S)(OC)OC
INCHI=InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIAUX=MCWXGJITAZMZEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841707
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841707
SCANS=346
58.995201	351310.3125
61.010799	1145031.5
62.0186	589532.0
76.021698	149567.0
78.9944	4278623.0
86.005898	93428.296875
88.0215	25487352.0
93.010002	1500748.5
104.016403	412854.3125
110.966103	331327.3125
119.993599	1080090.875
123.9981	972312.375
124.982101	21577262.0
126.010498	147685.703125
127.015503	352695.8125
128.007507	758004.3125
128.977005	849173.625
140.959106	201976.0
142.992599	53677452.0
143.999405	138025.40625
144.996796	77144.296875
155.970093	784464.875
156.954193	5532062.0
157.008301	1318280.25
158.969894	836865.375
170.969803	30860000.0
188.980301	407526.5
197.980698	2826798.25
198.964706	46635544.0
202.996094	65998.898438
230.007004	2171168.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841708
PEPMASS=239.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM838051 Bentazone|Bentazon|2,2-dioxo-3-propan-2-yl-1H-2$l^{6},1,3-benzothiadiazin-4-one [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)N1C(=O)c2ccccc2NS1(=O)=O
INCHI=InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
INCHIAUX=ZOMSMJKLGFBRBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841708
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841708
SCANS=347
105.033401	279371.09375
132.0327	16686484.0
133.040497	8436308.0
145.065903	154689.59375
147.081406	645167.8125
159.056702	101832.796875
175.087601	9191386.0
195.994705	1479705.625
197.002594	10602233.0
239.0495	70102288.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841709
PEPMASS=207.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM838102 Isoproturon|1,1-dimethyl-3-(4-propan-2-ylphenyl)urea [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)c1ccc(NC(=O)N(C)C)cc1
INCHI=InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIAUX=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841709
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841709
SCANS=348
56.013199	442425.1875
72.044403	277053184.0
91.054199	462467.3125
92.0495	333677.3125
107.085602	605152.0
120.044403	2036911.125
134.096405	8940434.0
162.091293	3594215.25
165.102295	44514524.0
207.1492	228107680.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841710
PEPMASS=213.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM838201 Chlorotoluron|3-(3-chloro-4-methylphenyl)-1,1-dimethylurea [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C(=O)Nc1ccc(C)c(Cl)c1
INCHI=InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIAUX=JXCGFZXSOMJFOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841710
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841710
SCANS=349
56.013302	93210.0
72.044403	83223304.0
140.026093	2299080.5
149.023407	90229.703125
168.021103	1648304.75
213.078903	55396152.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841711
PEPMASS=289.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM838301 Myclobutanil|2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCC(Cn1cncn1)(C#N)c1ccc(Cl)cc1
INCHI=InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIAUX=HZJKXKUJVSEEFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841711
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841711
SCANS=350
55.054401	226928.90625
57.07	136804.0
70.040001	72588136.0
81.07	255206.0
82.065102	187812.203125
83.047897	312762.3125
95.072998	173212.90625
115.0541	180074.703125
116.062202	147463.40625
125.015297	17283560.0
130.065094	218823.703125
139.031006	127376.296875
149.015198	212735.0
150.010498	227850.90625
151.030899	3924956.75
153.069901	173392.5
164.026093	1215328.875
165.033997	371415.0
166.041901	548397.375
167.085693	76770.601562
168.093307	397462.3125
175.030899	261041.203125
178.041794	1000750.625
185.119705	116751.296875
191.049896	123304.601562
192.057404	290517.09375
193.077698	562143.1875
203.062302	558113.6875
220.088699	1656138.75
289.12149	50278860.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841712
PEPMASS=395.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM838403 Diflufenican|N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Fc1ccc(NC(=O)c2cccnc2Oc2cccc(c2)C(F)(F)F)c(F)c1
INCHI=InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIAUX=WYEHFWKAOXOVJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841712
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841712
SCANS=351
78.033897	67039.296875
95.012802	55830.5
96.044403	284016.1875
122.023804	66590.0
140.034698	116828.5
141.057205	79413.0
145.026093	43953.300781
158.039795	32780.800781
169.0522	416431.59375
172.037003	57129.398438
178.027298	75656.0
183.041595	962667.375
185.050995	109247.101562
188.050995	51919.601562
190.046204	759344.625
191.054092	79646.601562
196.038696	33274.5
197.047195	31626.199219
198.054703	93199.398438
210.052505	595960.125
213.045898	94407.703125
214.048706	97777.203125
216.0457	80158.703125
218.041199	1059274.5
219.048904	488401.0
233.052094	1211399.0
238.047394	3368421.0
246.036102	4939720.5
265.05481	296754.3125
266.042297	29899000.0
284.052887	2018071.75
298.06839	131025.296875
307.068298	105925.898438
335.0625	331191.8125
355.069	208399.90625
357.065796	111985.0
375.075287	596988.125
377.070709	335698.8125
395.081512	22458590.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841713
PEPMASS=316.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM838502 Flusilazole|bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIAUX=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841713
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841713
SCANS=352
53.038799	3918596.75
61.010601	2099829.25
77.038597	14175326.0
79.000999	2321392.75
79.054298	5313500.0
81.033501	806997.375
91.054199	11665068.0
94.041298	1777474.75
95.049103	17414358.0
103.054199	3202449.0
105.044701	6426512.5
105.069901	11802979.0
109.031502	2382309.5
109.044701	4248805.0
115.054199	2890774.0
128.062195	1665976.75
129.069702	617785.8125
139.054092	658094.875
141.016693	1172342.0
141.069794	5562485.5
151.037292	1863545.625
152.062103	8715924.0
153.069794	11527930.0
155.085495	1150586.0
159.060501	856909.375
164.061905	2624020.5
165.069901	168059232.0
166.077698	20652620.0
167.032394	1784047.25
168.057098	715087.625
169.028	1078381.0
169.047897	9338276.0
171.043594	10439287.0
171.080399	721819.5
175.022095	2966199.75
178.077606	4243778.0
179.085495	4304613.0
181.075699	1103262.625
181.101105	769170.875
183.060501	7078201.5
183.079895	466404.3125
184.068405	566016.125
185.076096	22565396.0
188.064804	920923.0
189.037598	888408.375
193.075897	674222.3125
199.038406	1038557.0
205.069107	678556.6875
217.048004	4056253.75
219.043503	1702318.0
220.069794	1593802.75
227.068497	3873108.25
231.044006	989867.6875
232.050995	1296837.625
233.059601	630642.0
235.039093	1134355.875
235.058304	1705227.0
237.054306	4518818.5
245.059006	757171.875
245.079407	3294585.0
247.075104	4220856.0
249.054001	778361.625
253.048996	656004.875
265.085205	2571141.5
316.107697	430144800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841714
PEPMASS=409.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM838602 Trifloxystrobin|methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CO\N=C(/C(=O)OC)c1ccccc1CO\N=C(/C)c1cccc(c1)C(F)(F)F
INCHI=InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18-
INCHIAUX=ONCZDRURRATYFI-QTCHDTBASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841714
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841714
SCANS=353
79.054199	825472.375
89.038498	3839010.75
90.046303	720607.8125
91.054199	6496000.5
101.019798	1115801.125
103.054199	1221642.875
105.069801	5409063.0
109.064796	733082.6875
115.054298	829500.875
116.0494	62060600.0
117.057198	8921239.0
118.041298	419757.0
118.065102	8184431.5
119.049202	2734619.25
119.072998	614025.875
128.049393	387256.8125
130.065094	5711629.0
131.072906	43581484.0
132.044403	4398893.0
132.080704	26581498.0
134.059998	5470606.5
143.030304	1319762.125
145.025894	54971168.0
146.059998	19290132.0
147.067795	3298485.0
148.075607	3518044.25
149.047104	623671.1875
159.041901	719900.1875
161.047104	3921713.75
162.091293	4650328.5
163.036301	3141165.25
173.032104	16820504.0
174.054993	466851.0
175.062897	1845818.375
178.085907	1176558.5
186.052505	285920256.0
192.065903	433436.5
206.0811	73196944.0
409.136993	27088734.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841715
PEPMASS=399.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM838703 Propoxycarbazone|methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCOC1=NN(C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C
INCHI=InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)
INCHIAUX=JTHMVYBOQLDDIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841715
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841715
SCANS=354
53.038799	339647.1875
58.0289	771366.625
59.024101	84705.203125
71.060501	101369.296875
77.038597	602859.625
78.984802	186983.0
79.054199	893141.8125
81.033501	130174.398438
84.044502	21732.400391
90.033798	1209749.375
92.025597	303801.5
94.041397	89450.601562
95.049103	1448213.25
97.010498	21681.5
99.055298	377898.8125
100.0755	23250.199219
104.025703	38359.699219
105.033501	239450.5
105.0448	495442.8125
107.049202	198350.203125
114.0298	1063578.375
116.045502	20875896.0
118.028801	44014.699219
120.020599	422474.5
120.044296	87029.5
121.028397	27249.199219
128.045502	142892.703125
130.039993	211324.0
130.061096	115812.898438
133.039505	37115.5
135.044006	9780600.0
138.031097	299776.90625
141.000198	31281.0
146.023605	1446515.5
151.992599	28063.800781
156.076797	461291.6875
158.092407	14034470.0
168.995407	1210003.0
172.1082	160431.0
173.066605	37624.199219
174.051498	37888.699219
178.049606	22678.199219
184.006302	33463.101562
199.005997	21405316.0
209.985596	5695301.0
215.113907	282349.6875
217.016205	31671.300781
224.996704	171969.203125
227.996201	92916.796875
231.032394	281732.59375
242.011505	80575.5
268.002289	31308.400391
282.018005	501301.59375
324.064697	71562.601562
325.023804	1694867.375
367.070892	5948434.0
399.096985	113190.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841716
PEPMASS=397.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM838751 Propoxycarbazone|methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCOC1=NN(C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C
INCHI=InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)
INCHIAUX=JTHMVYBOQLDDIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841716
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841716
SCANS=355
113.022102	5529768.0
114.0299	24898.800781
156.077805	2030716.25
397.08139	19702.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841717
PEPMASS=215.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM838801 Metribuzin|4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CSC1=NN=C(C(=O)N1N)C(C)(C)C
INCHI=InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
INCHIAUX=FOXFZRUHNHCZPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841717
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841717
SCANS=356
57.07	6061107.5
58.0401	8362405.5
59.990398	1680250.5
60.998199	385394.40625
62.006001	2703025.25
69.0084	1193434.875
69.069901	1234581.0
74.005898	5323191.5
76.021599	1846179.375
79.054199	431982.0
82.065102	2175332.25
83.023903	782008.125
84.080704	9932880.0
86.989799	577753.375
87.001099	2582661.0
88.009003	604351.625
89.0168	6781177.0
89.042	1050025.375
97.064697	3024131.5
99.091599	948289.3125
104.027603	2037040.625
110.059998	729466.8125
112.075699	490369.3125
114.996002	6081529.0
130.068695	977531.125
131.027405	3146171.5
131.038498	7238869.5
139.086395	628710.875
140.105499	532406.125
143.063599	435511.90625
145.054092	2553698.75
155.050995	386665.09375
155.063705	441196.90625
156.059006	567459.1875
157.042892	805493.1875
167.092499	800382.625
171.058594	5607594.5
172.066406	471625.90625
172.077393	1061250.625
183.046097	551193.6875
184.053802	1007145.8125
186.082108	6870961.5
187.101105	62636860.0
200.072601	541655.8125
215.0961	329261056.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841718
PEPMASS=376.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM838902 Prochloraz|N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1
INCHI=InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIAUX=TVLSRXXIMLFWEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841718
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841718
SCANS=357
56.049702	1763456.5
57.057499	462644.09375
59.049301	180267.203125
60.044498	300046.40625
70.028801	19717426.0
70.065201	14521108.0
72.044502	133848.59375
74.060097	491271.8125
84.080704	209843.703125
85.0886	2366402.5
98.059998	626338.1875
106.041901	163365.296875
113.083603	310631.59375
138.010803	221573.296875
158.976196	495241.59375
159.984299	110037.101562
160.955399	122010.0
161.963699	257647.40625
166.005493	323112.0
166.921799	330634.8125
167.013306	433068.6875
173.987305	546165.625
174.971298	1129288.25
179.929703	156895.796875
180.020905	143431.90625
186.9711	63992.699219
187.979202	200370.59375
192.937393	107429.703125
194.916595	2017815.375
194.952896	209735.703125
196.932297	763956.125
201.982101	1679884.75
206.928101	102737.703125
208.052399	153391.0
209.060303	315839.3125
215.997894	143536.796875
222.947998	1783791.875
237.958603	595615.8125
239.974503	785622.375
244.029205	1075377.0
245.037003	593388.8125
265.953796	4167338.75
280.005798	1376913.0
283.9646	207963.203125
297.980103	528976.5
308.000793	52908180.0
340.027008	1381751.625
376.038391	1577577.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841719
PEPMASS=276.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM839002 Dimethenamid|2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C
INCHI=InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
INCHIAUX=JLYFCTQDENRSOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841719
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841719
SCANS=358
56.049702	458056.40625
58.995201	1039637.625
73.064796	6859818.5
76.978897	4051163.25
93.069901	1370790.25
94.065102	465599.6875
95.072998	1313964.375
99.026398	774658.5
107.085602	467578.6875
108.080803	1675313.0
111.026299	28518442.0
112.033997	755842.3125
113.041901	1483700.5
114.037201	566286.375
116.026299	1243867.5
117.069901	911915.375
120.080803	790020.5
122.096397	582218.875
124.033997	942869.8125
125.041901	2829265.75
126.037201	8372657.5
127.021301	1220062.75
127.044998	725037.8125
127.057602	1574357.125
128.052795	3084541.5
129.037003	1397601.375
133.088593	565661.625
134.096405	1933605.875
135.104202	4879508.0
137.029495	1184621.25
138.037094	4053085.75
139.057495	573686.0
140.052795	1257590.875
141.073196	521889.3125
149.042007	495865.59375
150.037201	2868765.0
151.044907	802599.8125
151.057602	8518532.0
152.016403	1674580.5
152.052795	5961555.0
153.024307	3738165.25
153.060699	1310058.0
154.032196	843583.625
166.032196	2017049.0
166.068497	2450289.75
167.076294	8150389.5
168.084198	112347136.0
174.013702	572814.8125
186.013901	6750033.0
202.008804	1414602.125
203.016602	3794343.0
204.024597	2410602.25
244.055801	435716000.0
276.082092	52765740.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841720
PEPMASS=280.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM839102 Metalaxyl|methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C
INCHI=InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
INCHIAUX=ZQEIXNIJLIKNTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841720
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841720
SCANS=359
91.054298	434457.1875
105.069901	1922266.25
107.085503	288719.1875
118.065201	927982.125
119.085602	1246026.75
120.081001	257004.0
121.0886	1483674.25
130.065201	763768.125
131.073105	1333451.375
132.080795	5641044.0
133.088593	8785446.0
134.096497	18799118.0
144.080597	959452.375
145.088699	12082397.0
146.096497	10209496.0
147.104401	438055.40625
148.112106	38826884.0
150.0914	1334784.5
158.096893	800294.3125
160.112106	168706096.0
161.083603	802635.8125
162.127701	25143448.0
164.106995	738634.375
165.114899	5716314.0
188.107101	1971519.625
192.138306	171612640.0
208.133194	1108521.625
220.133301	237756912.0
248.128204	103018216.0
252.159698	456660.09375
280.15451	60932812.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841721
PEPMASS=232.978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM839351 Dichlorprop|2-(2,4-dichlorophenoxy)propanoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(Oc1ccc(Cl)cc1Cl)C(O)=O
INCHI=InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)
INCHIAUX=MZHCENGPTKEIGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841721
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841721
SCANS=360
124.9795	1120047.5
160.956604	33452656.0
232.9776	216274.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841722
PEPMASS=256.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM839401 Imidacloprid|N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=[O-][N+](=O)NC1=NCCN1Cc1ccc(Cl)nc1
INCHI=InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
INCHIAUX=YWTYJOPNNQFBPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841722
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841722
SCANS=361
56.049702	1030512.125
57.044899	67849.203125
71.060402	263741.5
72.068298	152409.0
84.055603	8974555.0
90.033798	232789.59375
92.0494	106953.0
93.057198	44285.898438
97.0634	446980.0
98.071297	396477.8125
99.055298	1190729.75
106.065201	39118.398438
107.060402	43874.101562
114.010399	106288.101562
119.060204	40121.199219
126.010498	2339913.75
127.018402	88435.703125
128.007507	5281323.0
128.026093	4840773.5
131.060303	87021.5
132.068207	43331.0
133.063293	188188.203125
133.076004	291620.5
134.071304	191664.90625
140.013397	90787.898438
141.021393	275252.40625
146.058502	220972.90625
146.071304	583044.625
147.066498	557490.3125
148.086899	245260.40625
151.018402	586947.125
153.021194	90577.601562
158.071304	288715.40625
159.066193	133441.5
159.079193	251283.90625
166.029007	73278.101562
167.024796	245982.0
167.037003	466413.59375
168.032196	83452.296875
168.0448	42544.0
173.082108	948445.1875
174.089996	3943663.0
175.097794	32811832.0
176.081894	116457.296875
180.032303	166212.09375
181.027603	240078.59375
181.039703	155833.5
193.040207	228772.203125
194.047806	368520.09375
195.031906	140972.0
195.043396	127595.398438
208.051407	37750.300781
209.058807	37511032.0
210.066605	7230062.5
212.058502	6281230.5
226.061707	153485.59375
256.059509	10912223.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841724
PEPMASS=256.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM839501 Dimethachlor|2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COCCN(C(=O)CCl)C1=C(C)C=CC=C1C
INCHI=InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
INCHIAUX=SCCDDNKJYDZXMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841724
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841724
SCANS=363
76.978897	3283111.25
79.054199	490376.6875
91.054199	263441.5
103.054298	336596.8125
105.069801	2912446.5
118.065002	511049.90625
119.0858	470708.09375
120.080803	422889.8125
121.064796	633315.1875
131.072906	1077199.75
131.085403	850474.625
132.080704	3669833.75
133.088699	1654857.25
144.080704	514170.6875
146.096405	1249525.25
147.104294	1069658.75
148.112	66617840.0
174.0914	708516.3125
224.083603	209240336.0
256.109802	17560662.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841725
PEPMASS=364.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM839603 Flufenacet|N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c1ccc(F)cc1
INCHI=InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
INCHIAUX=IANUJLZYFUDJIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841725
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841725
SCANS=364
57.070099	573053.0
83.029198	116552.5
97.0448	2555368.0
104.049599	110280.703125
109.0448	9990032.0
110.0401	208803.0
112.055702	151768.40625
123.024101	600484.875
124.055702	33464464.0
125.039597	213499.90625
132.044296	296292.40625
135.060394	111853.5
137.063705	127914.0
138.034897	145930.5
152.050705	66704092.0
152.087006	9286693.0
166.102707	1030232.8125
194.097702	38023692.0
210.978607	109396.203125
364.073914	1942412.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841726
PEPMASS=212.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM839705 Propachlor|2-chloro-N-phenyl-N-propan-2-ylacetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)N(C(=O)CCl)c1ccccc1
INCHI=InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
INCHIAUX=MFOUDYKPLGXPGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841726
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841726
SCANS=365
76.978897	4930094.5
77.038399	1673765.25
79.054199	2163190.0
91.054199	3495304.0
93.057297	605078.125
94.065102	58331860.0
95.049103	14783941.0
105.044701	485173.8125
106.065102	47848244.0
134.059998	6405981.0
134.096497	1996098.25
152.026199	25168072.0
170.036697	421065824.0
194.072693	1191452.5
212.083694	150980192.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841727
PEPMASS=252.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM839802 Prosulfocarb|S-benzyl N,N-dipropylcarbamothioate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCN(CCC)C(=O)SCc1ccccc1
INCHI=InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIAUX=NQLVQOSNDJXLKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841727
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841727
SCANS=366
65.038696	5160305.0
86.059998	16210704.0
91.054199	599956288.0
100.112198	1139992.375
128.106995	89875088.0
192.174805	1135115.75
252.141602	148000512.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841728
PEPMASS=296.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM839902 Pethoxamid|2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1
INCHI=InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIAUX=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841728
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841728
SCANS=367
65.038696	449628.09375
70.0401	341805.1875
73.064796	13444339.0
91.054199	62730916.0
103.054298	2007650.375
104.0494	534243.8125
105.069901	3301083.0
115.0541	2248859.25
116.062103	8088593.5
120.021103	592950.1875
128.062195	441369.3125
129.069901	16813960.0
131.085495	247297792.0
132.080597	325693.6875
133.064804	456611.0
134.036697	1366642.75
146.096405	464740.59375
147.104004	971038.1875
148.052307	2061559.25
148.112	440948.5
159.104202	340568.1875
160.112106	3674969.75
172.111801	280894.1875
174.127808	1804793.875
176.106995	1398966.25
190.122406	599553.5
219.161896	833019.8125
220.169601	8217656.0
250.099396	98153544.0
296.141296	66403700.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841729
PEPMASS=287.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM840003 Ethofumesate|(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C
INCHI=InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIAUX=IRCMYGHHKLLGHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841729
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841729
SCANS=368
55.054401	12086.0
57.070099	4670.700195
71.049202	14563.5
77.038696	4157.200195
79.054199	6829.100098
81.069901	16277.299805
82.065201	3449.399902
91.054199	43015.898438
93.069901	53949.199219
95.049103	10882.599609
95.072998	5557.100098
103.054298	33879.398438
103.057297	3922.199951
105.069901	79016.296875
107.049202	14172.5
109.064697	4610.899902
115.054398	32273.800781
116.061897	3985.199951
117.069801	12222.299805
121.064796	1612615.875
122.068199	170485.59375
123.044296	3769.899902
123.068497	19507.0
130.065308	6122.0
133.064804	117050.296875
134.068298	6740.399902
134.072693	38541.601562
135.071793	3808.800049
135.080505	18639.699219
137.059692	117418.5
138.063004	11456.0
139.063797	3901.600098
145.064896	23685.5
147.043701	10203.200195
147.104401	3222.300049
149.096298	57804.398438
150.010406	5525.799805
153.069794	6766.700195
161.059692	423418.59375
162.063004	17761.400391
162.068207	92800.296875
163.075394	112280.601562
164.026093	55587.199219
164.078903	12970.900391
165.033905	17591.400391
165.046005	3554.100098
165.081604	19722.699219
166.041901	33098.199219
167.085495	3929.199951
168.093399	20208.699219
173.070908	26422.099609
178.041794	49212.398438
179.070206	58952.101562
181.075607	13382.299805
185.119507	5476.100098
241.052505	3595.600098
242.056198	4229.700195
243.058807	32766.599609
261.069489	69606.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841730
PEPMASS=203.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM840101 Metamitron|4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=NN=C(C(=O)N1N)c1ccccc1
INCHI=InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIAUX=VHCNQEUWZYOAEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841730
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841730
SCANS=369
53.038799	234103.0
55.029301	162819.59375
56.013302	424591.3125
57.044899	2251756.0
59.024101	348256.09375
72.044502	1232982.0
72.055702	1204319.125
77.038597	812043.5
79.054298	2903095.5
83.024002	1767095.0
89.038597	1327065.625
91.054298	259194.5
92.0495	425336.0
93.057297	152663.90625
95.049202	1122749.75
100.050598	365035.90625
103.054199	184479.703125
104.0495	9656459.0
105.0448	314724.90625
105.057404	849783.8125
106.065201	4567716.0
116.049599	261480.40625
117.033501	349727.1875
117.044701	502726.09375
117.057297	207548.90625
118.065102	251665.09375
119.060402	725453.5
120.080597	357558.6875
130.065094	1908721.125
131.060699	133961.59375
132.068298	180768.59375
134.060104	163318.90625
134.071198	721036.3125
145.039703	4584523.5
158.060303	257765.40625
158.071304	1060418.625
159.079193	718403.375
173.070999	148272.40625
174.078796	9251654.0
175.0979	25188750.0
186.066101	620750.625
187.074295	205033.90625
203.092697	122784248.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841731
PEPMASS=222.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM840201 Chloridazon|5-amino-4-chloro-2-phenylpyridazin-3-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=C(Cl)C(=O)N(N=C1)c1ccccc1
INCHI=InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIAUX=WYKYKTKDBLFHCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841731
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841731
SCANS=370
53.038799	314790.5
55.029301	387247.1875
63.9949	283877.5
65.038696	1519289.625
75.994904	175884.0
77.038498	1262510.125
83.024002	528394.5
87.994797	338344.3125
92.0495	9526409.0
93.057297	352664.90625
94.065102	3233465.0
95.049103	1895292.375
100.990097	455953.8125
104.0495	15295549.0
105.0448	556994.0
119.000702	169887.09375
119.060204	348275.0
120.044403	186304.09375
128.985001	2863790.25
130.065002	245637.09375
131.060303	186026.296875
132.044403	275370.90625
146.011505	1872191.625
149.015106	317255.3125
150.010406	169178.90625
159.055405	448257.0
177.021393	217636.40625
186.066193	955867.8125
193.029099	1394672.375
195.031693	250797.09375
205.016495	513807.5
222.042801	168543760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841733
PEPMASS=298.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM840301 Spiroxamine|N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI=InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIAUX=PUYXTUJWRLOUCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841733
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841733
SCANS=372
57.070099	401360.90625
58.0653	6972283.5
72.080803	17250082.0
83.085503	1027306.125
84.080803	1981905.625
86.096497	1294389.625
100.112099	140005584.0
102.091301	4524644.0
116.107101	386232.1875
126.1278	2388138.5
144.138306	361440768.0
160.133408	1452204.75
298.2742	254401168.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841734
PEPMASS=214.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM840401 Simetryn|2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNc1nc(NCC)nc(SC)n1
INCHI=InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIAUX=MGLWZSOBALDPEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841734
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841734
SCANS=373
68.024399	17680488.0
71.060402	35119264.0
74.005898	3905384.75
91.032402	1967727.625
96.055603	56251868.0
102.037201	4156954.5
113.082298	1339369.625
116.027702	15449974.0
119.063698	647689.125
124.086899	112104048.0
138.077393	2086995.5
141.113297	848580.125
144.058899	45411664.0
158.049194	926747.125
166.108704	22307704.0
186.080795	14415960.0
199.088303	1238976.375
214.112	573988288.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841735
PEPMASS=404.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM840502 Azoxystrobin|methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CO\C=C(\C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
INCHI=InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIAUX=WFDXOXNFNRHQEC-GHRIWEEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841735
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841735
SCANS=374
82.028801	697929.8125
83.012802	508732.5
89.038498	925449.5
91.054298	654137.6875
103.054199	577384.8125
106.065002	568774.8125
107.049103	1042054.5
114.033798	665085.6875
116.0494	490087.3125
120.044296	1844126.375
121.064796	537019.875
127.041603	255325.90625
129.044693	3024322.5
130.039993	1642814.25
130.052505	479412.3125
131.049103	509025.5
132.044403	623791.1875
133.028397	287961.3125
133.0522	2784848.25
134.059998	9341163.0
141.0448	1056524.875
143.036804	598030.1875
143.060303	4571719.0
144.044693	266902.40625
145.028397	3373257.0
145.052094	2637527.0
146.060104	554568.125
147.044098	422161.0
155.060501	875127.125
156.044296	8295523.5
157.028397	421468.59375
159.055298	728040.875
160.0392	793866.8125
161.070999	246272.203125
162.030899	273379.09375
162.054794	990282.1875
169.039505	2774888.0
170.047394	685196.875
170.059998	572575.3125
171.031296	1360420.25
171.055206	3263710.5
172.0392	12027999.0
173.046997	1458418.75
175.0392	242848.59375
177.054398	1936960.5
182.047607	1047797.8125
182.071396	2020205.0
183.055298	17706098.0
184.039505	580400.5
185.023407	623836.875
186.054901	547496.375
186.066406	471087.8125
187.050095	875624.0
197.070999	264284.1875
199.050095	3101661.25
200.034103	4718584.5
201.042007	7388675.5
201.065796	3743809.5
202.049805	444970.0
207.055298	493381.59375
210.042297	5909020.5
210.066101	2433294.25
211.050095	1076381.0
212.034103	475192.40625
216.065598	7202045.0
227.045303	460966.09375
231.091904	552531.6875
232.075699	252561.59375
233.071106	271948.0
242.031906	2593947.75
244.087204	574571.875
245.070694	596705.625
245.095093	483838.8125
246.078995	1056121.5
247.086807	246752.90625
256.086487	246209.59375
258.079498	389008.0
259.086609	618909.0
260.070587	242535.90625
261.066498	362869.3125
261.078705	580246.8125
261.102509	280383.0
262.086395	568244.1875
271.086792	535913.6875
272.070587	311992.90625
272.082001	5046256.5
273.065887	3098746.25
273.089386	4870110.5
274.073486	938345.3125
275.081787	1057447.875
284.081787	664060.125
285.066498	267590.09375
286.073486	574499.3125
287.081299	3482442.0
288.06601	1184890.375
288.089203	266328.5
288.113403	738375.125
289.096802	1309592.0
299.080902	469308.3125
300.076599	5304902.5
301.084106	10958783.0
303.076202	3181832.0
312.076691	1305487.0
313.060791	597587.125
314.092712	243630.296875
315.076813	647208.0
315.100189	1984621.75
316.108185	10822300.0
317.092285	1539706.0
328.071686	15151355.0
329.079498	61639124.0
340.071289	440793.59375
344.102997	69643464.0
372.097992	240009152.0
404.124115	11540683.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841736
PEPMASS=304.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM840601 Fenpropimorph|(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C
INCHI=InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
INCHIAUX=RYAUSSKQMZRMAI-ALOPSCKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841736
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841736
SCANS=375
56.049702	346169.09375
57.070099	8177559.0
58.0653	431137.0
59.049301	674187.875
70.065201	1027561.8125
72.080902	1339608.625
81.069801	344935.1875
86.096397	295455.8125
88.075798	763760.5
91.054199	1431345.5
98.096497	12659421.0
100.112099	367815.09375
102.091301	1175719.375
105.069901	3611253.5
107.085503	488215.1875
112.112198	568346.1875
116.107002	12340325.0
119.085503	4430296.5
130.122696	17522074.0
132.093399	2212662.0
147.116806	41210912.0
161.132599	1358704.75
189.163803	1618989.375
248.200806	399032.59375
304.263702	280585792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841737
PEPMASS=330.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM840702 Epoxiconazole|1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=CC=CC=C1Cl
INCHI=InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2
INCHIAUX=ZMYFCFLJBGAQRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841737
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841737
SCANS=376
70.040001	25238856.0
75.023003	1389331.25
77.038597	1580224.875
91.054199	3442133.0
95.028999	590356.125
95.049103	985120.5
101.038498	1871625.125
109.0448	927963.125
113.015297	2464742.75
113.039703	1475633.875
119.049103	2731117.5
121.0448	252602240.0
123.024101	68056544.0
129.0448	10426696.0
138.9944	3447264.25
141.010101	23433714.0
190.077606	432215.0
196.068604	356883.3125
197.076096	299934.6875
231.037292	326268.8125
261.048309	740382.875
274.042908	281402.0
330.080505	141280704.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841738
PEPMASS=188.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM840801 Desethylatrazine|Deethylatrazine|6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)Nc1nc(N)nc(Cl)n1
INCHI=InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIAUX=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841738
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841738
SCANS=377
61.9795	458452.09375
68.024399	5884357.5
79.005798	15402704.0
86.034798	1295327.0
104.000999	15558673.0
110.046097	10571969.0
110.071297	689761.625
128.056702	1757461.25
146.022705	149564800.0
188.069702	215594128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841739
PEPMASS=202.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM840901 Desethylterbutylazine|Terbuthylazin-desethyl|2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)(C)Nc1nc(N)nc(Cl)n1
INCHI=InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIAUX=LMKQNTMFZLAJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841739
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841739
SCANS=378
61.979198	662801.6875
68.024399	6208741.5
71.060402	11698598.0
79.005798	2038815.75
90.010498	1262522.25
96.055603	20134970.0
104.000999	19824196.0
107.037102	288313.1875
124.086899	44396308.0
132.032303	46170128.0
138.077393	1232880.5
146.022705	965421.5
166.108704	5972685.0
174.054092	11512290.0
202.085297	258808848.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841740
PEPMASS=306.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM841002 Pirimiphos-methyl|4-dimethoxyphosphinothioyloxy-N,N-diethyl-6-methylpyrimidin-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1
INCHI=InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3
INCHIAUX=QHOQHJPRIBSPCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841740
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841740
SCANS=379
62.0186	676013.1875
67.029099	47250576.0
68.049599	1721332.875
70.065201	2009653.5
78.994301	4870729.0
84.044197	1413423.375
88.0215	1468719.375
95.060402	63259796.0
99.091698	1279289.25
100.0215	4264937.5
108.055603	181890736.0
109.075996	18218098.0
116.052803	1859600.0
119.060402	2366477.5
121.063301	652995.1875
123.091599	9886106.0
124.982002	13423842.0
127.015404	6132583.0
136.086899	52340872.0
140.081696	846243.0
142.992599	29179498.0
150.031494	787508.1875
151.026703	6633070.5
157.008102	3758085.25
164.118195	218524672.0
168.059204	752132.8125
168.113205	4795801.5
179.057999	8312493.0
184.090195	839879.3125
196.144394	7594339.5
197.098801	1445972.0
207.089294	14443667.0
208.019302	1225173.0
218.015198	1299036.375
223.066193	1119160.5
233.014496	5741349.5
236.025497	2141292.75
246.046097	9194003.0
247.120102	1194134.25
250.041107	4861444.0
264.055908	1397752.75
274.077301	15059858.0
278.072296	33634400.0
304.088013	629104.625
306.103485	627351360.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841741
PEPMASS=174.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM841101 Desisopropylatrazine|6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNc1nc(N)nc(Cl)n1
INCHI=InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIAUX=IVENSCMCQBJAKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841741
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841741
SCANS=380
61.979301	201923.0
68.024399	2972610.75
71.060402	1737974.0
79.005798	7503474.0
90.010498	344123.90625
96.055603	8103869.5
104.000999	4307169.0
110.046097	705218.625
128.056595	74679.5
132.032303	7830487.5
138.077393	1706128.0
146.022797	4295885.0
160.013107	137388.0
174.054199	72753096.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841742
PEPMASS=249.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM841202 Linuron|3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1
INCHI=InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIAUX=XKJMBINCVNINCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841742
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841742
SCANS=381
58.028999	68770.0
60.044601	8640550.0
62.0602	12086493.0
88.039299	2414431.25
106.049896	823792.125
120.065498	533545.1875
123.994797	1159357.75
125.002701	3605015.25
127.018501	146418.90625
132.960602	9492197.0
140.026306	80264.601562
142.0056	200813.5
147.055298	139376.40625
153.021393	3471180.5
154.029007	375174.8125
157.029099	65108.699219
159.971603	63518448.0
160.979401	13972533.0
165.0215	576389.625
167.000702	137312.5
174.995102	225868.40625
176.974396	74312.203125
181.016296	2464396.75
182.024094	48823924.0
187.9664	851894.5
188.998306	64708.199219
191.998001	518622.0
216.993103	4019661.0
218.001007	1541031.875
249.019302	43899528.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841743
PEPMASS=230.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM841303 Terbuthylazine|2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNc1nc(Cl)nc(NC(C)(C)C)n1
INCHI=InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIAUX=FZXISNSWEXTPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841743
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841743
SCANS=382
57.07	4968346.0
61.979198	926225.3125
68.024399	8260521.0
71.060402	5704668.0
79.005798	32686646.0
90.010498	993175.8125
96.055603	35256820.0
104.000999	13807425.0
110.046097	3104611.25
128.056503	467596.1875
132.032196	32116888.0
138.077301	9158501.0
146.022705	24699758.0
174.054092	443093184.0
230.116699	259611920.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841744
PEPMASS=216.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM841401 Atrazine|6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNc1nc(Cl)nc(NC(C)C)n1
INCHI=InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIAUX=MXWJVTOOROXGIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841744
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841744
SCANS=383
68.024399	11805981.0
71.060402	6836907.5
79.005798	33245324.0
85.075996	570020.375
90.010498	1053459.125
96.055603	46307948.0
104.000999	31487088.0
110.046097	2853105.0
132.032303	33132084.0
138.077393	8614302.0
138.102493	5622783.5
146.022797	24338736.0
146.047897	4428901.0
174.054092	256281744.0
180.125	907404.5
188.069794	1498255.75
216.101105	415581920.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841745
PEPMASS=342.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM841502 Propiconazole|1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl
INCHI=InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIAUX=STJLVHWMYQXCPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841745
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841745
SCANS=384
53.002399	363957.3125
53.997601	114744.296875
67.054298	1090423.5
69.069901	33716832.0
70.040001	3818067.0
87.080399	389604.09375
122.999702	162992.59375
158.976303	76131904.0
169.005005	122766.101562
172.955597	2212636.0
172.992096	486595.09375
186.971207	4153530.75
190.966003	1245482.0
204.981796	3733486.25
220.0271	116449.703125
256.003815	275834.6875
259.028687	1103031.5
273.044403	771486.875
342.077209	92810136.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841746
PEPMASS=278.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM841601 Metazachlor|2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl
INCHI=InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIAUX=STEPQTYSZVCJPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841746
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841746
SCANS=385
76.978798	3306552.75
77.038803	320833.59375
105.069801	2451557.5
123.080299	308115.8125
132.080902	491470.09375
134.096405	264336880.0
210.067993	125277816.0
242.094299	824928.125
278.105499	4452227.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841747
PEPMASS=239.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM841701 Pirimicarb|[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C
INCHI=InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIAUX=YFGYUFNIOHWBOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841747
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841747
SCANS=386
56.013199	1382673.75
72.044502	395497024.0
83.024002	2199093.75
85.075996	18412772.0
109.076103	8338657.5
137.070908	13795932.0
138.078796	2756509.75
150.1026	9151010.0
152.081894	859859.8125
166.097504	1829403.25
167.105392	3814304.5
182.128906	208894112.0
195.160507	17350558.0
239.150299	233580448.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841748
PEPMASS=284.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM841801 Metolachlor|2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCc1cccc(C)c1N(C(C)COC)C(=O)CCl
INCHI=InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIAUX=WVQBLGZPHOPPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841748
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841748
SCANS=387
73.064903	9762565.0
76.978897	2815087.0
91.054199	1182187.25
108.080902	709954.8125
109.064796	385782.59375
117.069901	1021589.125
118.065201	499369.8125
119.085701	1183721.375
120.080704	1283588.5
130.065308	379430.5
131.073105	749079.3125
131.085602	627702.875
132.080795	1103882.75
133.088593	3304414.75
134.096405	12760770.0
135.080399	764498.875
136.112	369563.6875
143.0728	820837.8125
144.080902	902197.875
145.088501	1714005.75
146.096405	5538485.5
147.104095	832069.125
148.112	1513018.875
158.096497	3108009.5
159.104294	1502547.5
160.112106	5137976.5
162.091095	1082940.125
174.128098	791588.125
176.143402	73564512.0
184.052505	3799268.75
194.073196	2229232.5
202.123001	395825.5
212.083694	5567271.5
224.082794	330467.6875
224.120193	567369.1875
252.115005	329699584.0
284.141296	54971064.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841749
PEPMASS=202.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM841901 Simazine|6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNc1nc(Cl)nc(NCC)n1
INCHI=InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIAUX=ODCWYMIRDDJXKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841749
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841749
SCANS=388
57.070099	2029052.375
61.9795	315703.6875
68.024399	2429762.0
79.005798	6187776.0
86.034897	493558.90625
96.055603	264803.1875
104.000999	5663636.5
110.046097	4903338.5
124.086998	538343.3125
128.056702	815761.6875
132.032196	456330.1875
146.022797	162498560.0
202.085403	52628972.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841750
PEPMASS=213.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM842051 Mecoprop|2-(4-chloro-2-methylphenoxy)propanoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(Oc1ccc(Cl)cc1C)C(O)=O
INCHI=InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
INCHIAUX=WNTGYJSOUMFZEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841750
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841750
SCANS=389
141.0112	50576524.0
169.042496	126306.0
213.032394	872037.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841751
PEPMASS=199.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM842156 MCPA|2-(4-chloro-2-methylphenoxy)acetic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cc1cc(Cl)ccc1OCC(O)=O
INCHI=InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
INCHIAUX=WHKUVVPPKQRRBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841751
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841751
SCANS=390
125.015999	218311.59375
140.003403	87346.203125
141.0112	39279268.0
155.026993	343506.09375
199.0168	1239307.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841752
PEPMASS=244.908
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM842251 Chlorothalonil-4-hydroxy|4-Hydroxychlorothalonil|2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N
INCHI=InChI=1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H
INCHIAUX=MDQKYGOECVSPIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841752
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841752
SCANS=391
146.975601	74375.398438
150.970505	51499.699219
174.970398	450871.40625
178.965393	59267.699219
181.944397	162503.59375
209.939407	288620.5
244.908096	26491878.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841753
PEPMASS=308.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM842302 Tebuconazole|1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
INCHI=InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIAUX=PXMNMQRDXWABCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841753
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841753
SCANS=392
57.070099	2443147.25
59.049301	3479367.5
67.029198	3335523.5
69.069801	536689.8125
70.040001	313774240.0
71.085602	375650.1875
78.9944	343948.1875
83.085503	2163527.0
95.060402	4271407.0
108.055603	12635908.0
109.058998	719267.1875
109.075996	1078200.5
115.054199	1439384.25
116.062103	1645913.125
123.091698	566291.1875
125.015198	17653248.0
130.077805	690154.6875
136.086899	3574114.25
139.030807	3016854.5
151.030899	9403078.0
164.118195	12385477.0
165.0466	2408336.25
165.121506	745699.375
168.112793	331678.5
179.061493	411759.40625
196.143906	391068.0
207.089493	628947.875
308.152313	202175648.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841754
PEPMASS=253.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM842402 Thiacloprid|[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc1ccc(CN2CCSC2=NC#N)cn1
INCHI=InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIAUX=HOKKPVIRMVDYPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841754
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841754
SCANS=393
63.023201	300933.3125
72.983902	494654.6875
81.0336	314422.59375
90.033798	5103102.5
91.041603	633046.8125
98.999496	2178436.75
126.010498	201998224.0
128.026093	273389.6875
144.020996	1715897.75
151.0056	1068938.25
157.050995	392325.3125
186.013901	12538586.0
190.043198	429401.40625
193.027603	386882.8125
194.047806	269282.6875
211.009094	1690273.75
217.054306	1649533.125
226.020004	2192658.0
236.004395	848095.875
253.030899	100396432.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841755
PEPMASS=165.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM842501 Fenuron|1,1-dimethyl-3-phenylurea [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C(=O)Nc1ccccc1
INCHI=InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)
INCHIAUX=XXOYNJXVWVNOOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841755
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841755
SCANS=394
56.013199	766895.0
72.044403	485370304.0
77.038597	882097.625
92.0495	6539083.0
95.049301	1392261.5
120.044403	16715479.0
165.102295	223059024.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841756
PEPMASS=291.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM842603 Chloroxuron|3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea|3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
INCHI=InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)
INCHIAUX=IVUXTESCPZUGJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841756
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841756
SCANS=395
56.013302	780297.0
70.040001	5286555.0
72.044403	203569280.0
106.065102	542304.1875
118.065201	3317829.5
119.072998	1042427.3125
120.080597	371162.0
126.9944	453605.8125
147.067902	1614797.75
163.030899	1675649.0
163.086502	1127976.5
164.094498	6231268.0
218.036804	7364475.5
246.031601	440838.90625
291.0896	166706496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841757
PEPMASS=235.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM842702 Lenacil|3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione|3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1
INCHI=InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIAUX=ZTMKADLOSYKWCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841757
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841757
SCANS=396
55.054401	418783.6875
82.065102	1041752.1875
83.085503	1182503.75
110.060097	976866.1875
135.055298	1299282.125
136.039307	2524610.0
153.065796	112068096.0
235.144104	12388655.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841758
PEPMASS=228.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM842801 Ametryn|4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNc1nc(NC(C)C)nc(SC)n1
INCHI=InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIAUX=RQVYBGPQFYCBGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841758
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841758
SCANS=397
68.024399	23490722.0
71.060402	32945958.0
74.005898	7366097.0
85.050903	4483448.0
85.075996	2516492.25
91.032402	59208456.0
96.055603	76431384.0
102.037201	3907876.0
110.046097	2056057.375
110.071198	1338271.25
113.0821	9079848.0
116.027702	33315062.0
138.077393	28827114.0
138.102493	13274423.0
144.059006	21316808.0
158.0495	26906428.0
158.074799	1616193.875
180.124405	2135012.25
186.080795	428987744.0
200.096695	1061178.375
228.127808	776614144.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841759
PEPMASS=189.982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM842901 2,6-Dichlorobenzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC(=O)c1c(Cl)cccc1Cl
INCHI=InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIAUX=JHSPCUHPSIUQRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841759
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841759
SCANS=398
75.0233	53747.0
84.983902	105429.898438
108.9842	64609.601562
126.9944	61732.0
128.002396	65551.796875
139.005798	84191.101562
144.960495	117925.101562
146.976196	530368.8125
155.000595	55219.101562
162.970993	103931.898438
164.001007	88095.796875
171.971405	1475874.0
172.955505	36456480.0
189.981995	45985340.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841760
PEPMASS=204.993
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM843003 3,4-Dichlorophenylurea|1-(3,4-Dichlorophenyl)urea|(3,4-dichlorophenyl)urea [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC(=O)Nc1ccc(Cl)c(Cl)c1
INCHI=InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIAUX=CYESCLHCWJKRKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841760
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841760
SCANS=399
125.002998	39591.300781
126.010803	38490.101562
127.018303	22063012.0
132.960495	98973.101562
159.971497	4046469.0
161.987106	23044744.0
172.966293	39172.0
187.9664	2950785.25
204.992996	35927372.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841762
PEPMASS=308.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM843104 Quinoxyfen|5,7-dichloro-4-(4-fluorophenoxy)quinoline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1
INCHI=InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H
INCHIAUX=WRPIRSINYZBGPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841762
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841762
SCANS=401
75.023102	705925.1875
95.029602	1032879.5
113.039703	2397011.0
122.999496	888525.8125
123.035301	3643652.0
133.052094	756773.625
150.010498	3502655.5
162.010406	3928068.0
166.005493	872776.875
168.020996	2868685.5
183.971497	1331035.125
184.979004	924388.6875
195.971603	807387.375
196.979294	66764092.0
209.0634	1463250.125
210.071503	989490.8125
212.973694	1202889.5
213.981995	32728588.0
217.021606	687084.875
225.034195	1287329.125
228.969193	19808886.0
237.058197	4333567.0
238.065994	862381.375
244.032394	9695990.0
245.040207	14079300.0
253.029099	1698138.25
254.036697	1468020.5
260.002014	910648.3125
272.027191	55602476.0
273.035187	1516468.25
280.009094	5843794.0
287.997589	4026871.25
308.003906	682862592.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841763
PEPMASS=240.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM843201 Clomazone|2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1(C)CON(Cc2ccccc2Cl)C1=O
INCHI=InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIAUX=KIEDNEWSYUYDSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841763
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841763
SCANS=402
89.038498	2657412.25
98.999702	979005.5
100.075798	1634497.0
114.054802	1133849.75
125.015297	628226624.0
128.070602	8786010.0
140.026093	687243.6875
240.078598	199515376.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841764
PEPMASS=226.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM843301 Methiocarb|(3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC(=O)Oc1cc(C)c(SC)c(C)c1
INCHI=InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIAUX=YFBPRJGDJKVWAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841764
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841764
SCANS=403
53.038799	336464.1875
67.054398	83133.0
77.038498	818147.1875
79.0541	150179.0
91.054199	4205415.5
93.069901	8579418.0
95.049202	1201635.625
95.085503	191422.703125
103.0541	154932.59375
105.0448	362659.59375
107.049103	1405719.75
109.065002	100917.0
121.064796	82437304.0
122.072601	20691862.0
123.080498	1039945.125
139.075302	237274.703125
141.073395	337832.1875
153.037003	648829.1875
153.091003	1367759.375
154.044601	1017839.875
169.0681	76492496.0
226.0896	463539.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841765
PEPMASS=282.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM843503 Pendimethalin|3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC(CC)Nc1c(cc(C)c(C)c1[N+]([O-])=O)[N+]([O-])=O
INCHI=InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
INCHIAUX=CHIFOSRWCNZCFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841765
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841765
SCANS=404
57.070099	4578.899902
60.081001	32698.199219
66.033997	3096.399902
67.041801	5304.399902
68.049599	3143.199951
69.070099	3204.300049
71.085701	40116.699219
72.088997	12163.099609
73.064903	30006.400391
78.033897	13745.799805
80.0495	15607.0
81.053001	7338.399902
81.07	3744.600098
91.041702	43204.101562
91.054298	4675.700195
92.045097	19169.800781
92.049599	6804.299805
95.085602	3724.399902
96.044502	5545.899902
103.041702	5140.799805
104.045097	3257.399902
105.044899	6902.5
107.060402	4684.899902
108.080902	4030.600098
109.101601	2926.199951
118.052597	20451.0
119.056	12778.099609
119.060501	14445.0
119.085503	3773.800049
120.063904	11745.299805
120.080902	6544.899902
121.039803	2989.5
131.048294	3628.600098
131.060303	2855.399902
133.088699	6977.899902
134.096405	52877.699219
135.055099	5590.399902
136.058594	3551.100098
145.089096	4425.299805
146.096603	23317.099609
147.055298	7121.399902
148.063095	15173.599609
148.093506	3545.399902
148.112	4083.300049
149.058701	13434.599609
149.066696	11489.099609
150.061996	5217.899902
150.068207	2848.199951
151.062805	3497.399902
158.096497	11543.599609
159.104401	5468.100098
160.112	20867.400391
163.050507	3651.300049
176.143494	324637.3125
177.053207	4582.299805
178.060806	5233.200195
179.065094	3369.899902
181.050598	3115.600098
184.052505	13885.900391
187.045395	3648.199951
194.056198	32710.800781
195.052307	3711.899902
195.059601	36704.699219
196.060806	61854.601562
197.068893	17124.599609
202.122299	3185.5
212.066696	75745.898438
214.071503	556748.625
238.048004	3740.0
242.050995	29735.699219
256.058105	5748.299805
269.07431	5338.299805
284.01889	12255.200195
284.053711	13781.700195
284.098785	30734.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841766
PEPMASS=343.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM843603 Boscalid|2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc1ccc(cc1)-c1ccccc1NC(=O)c1cccnc1Cl
INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIAUX=WYEMLYFITZORAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841766
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841766
SCANS=405
76.018303	94858.5
78.033897	467148.1875
94.028702	123768.296875
96.044403	2127693.25
110.060303	83471.398438
111.994904	386620.0
112.039299	2328691.5
114.010498	868007.375
130.005402	684298.375
139.9897	17470030.0
152.062195	122996.703125
227.072998	55010.800781
228.080704	137959.0
229.088898	204370.09375
230.036697	115034.601562
238.041794	136783.796875
242.083405	186722.5
243.091599	1272902.75
244.076096	56449.898438
244.099701	517021.8125
253.076004	798973.875
254.083801	1214866.125
264.056885	191983.09375
270.0784	356719.5
271.086609	15691660.0
272.094391	15598401.0
279.068298	147219.09375
289.052704	2745669.75
305.048187	98632.898438
306.055786	166457.5
307.063293	53400040.0
343.0401	45516488.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841767
PEPMASS=312.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM843701 Prothioconazole-desthio|2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(Cc1ccccc1Cl)(Cn1cncn1)C1(Cl)CC1
INCHI=InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2
INCHIAUX=HHUQPWODPBDTLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841767
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841767
SCANS=406
56.049702	431440.59375
57.033699	255139.09375
65.038597	581617.1875
67.054298	444246.59375
70.0401	131259616.0
74.999702	486675.8125
83.049103	459762.0
85.088699	290510.40625
89.015297	301590.8125
101.015297	358346.6875
103.054199	854463.5
113.015198	512313.59375
115.054298	754203.8125
116.062103	693276.625
125.015297	42052492.0
128.061798	452154.09375
129.069794	307218.0
130.077606	290033.0
137.015305	284470.09375
139.030899	2725389.25
141.069794	460959.1875
142.077805	1200474.625
143.085693	250580.203125
144.093506	445646.90625
149.015396	311804.09375
151.030899	2197333.5
153.070007	1941204.0
154.077698	2615726.5
155.025803	285348.5
158.976395	599063.375
163.030701	562821.1875
165.0466	312448.1875
177.046494	902149.0
179.061996	525376.1875
189.0466	2661562.25
196.992004	249279.40625
225.023605	231008.796875
269.948608	428297.5
312.066589	141360816.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841768
PEPMASS=334.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM843802 Flurtamone|5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC1=C(C(=O)C(O1)c1ccccc1)c1cccc(c1)C(F)(F)F
INCHI=InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3
INCHIAUX=NYRMIJKDBAQCHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841768
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841768
SCANS=407
53.038799	1020031.375
58.0289	21215622.0
77.038498	1677682.125
91.054199	1033501.125
95.049202	3819202.5
103.054199	9101756.0
105.033501	80836840.0
118.065102	829313.3125
120.080803	18920904.0
131.049103	7105258.5
159.041397	525245.6875
171.041504	6397029.5
173.020905	901694.0
178.077698	35624876.0
188.068298	706241.375
196.068695	1424594.0
197.020996	3912868.25
199.036407	3643446.75
200.0681	719573.875
207.060501	7002057.5
209.076202	4389943.5
210.052399	896289.3125
214.058395	529966.125
225.015701	6865008.0
227.066605	31868426.0
228.063095	2505318.0
229.082306	2754569.75
237.071198	2471255.0
238.046906	1051062.25
243.026306	2350306.5
246.065201	1600522.5
247.072906	168124464.0
249.088501	2036399.75
255.061295	853521.125
255.080994	629605.8125
256.0578	4198822.5
257.042694	500400.1875
257.077087	5547316.0
259.073486	968418.625
262.059814	716880.8125
269.0979	1009319.5
275.06781	37922488.0
275.087402	6561772.0
277.083496	10431531.0
278.114899	1150707.375
279.099915	1282158.125
283.056	646916.5
286.103912	1915219.75
288.099396	4066244.0
303.062805	36640364.0
306.109985	27178558.0
314.097992	1067635.875
316.094788	3149966.0
334.104889	433662720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841769
PEPMASS=332.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM843853 Flurtamone|5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3-one [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC1=C(C(=O)C(O1)c1ccccc1)c1cccc(c1)C(F)(F)F
INCHI=InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3
INCHIAUX=NYRMIJKDBAQCHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841769
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841769
SCANS=408
134.061005	687015.6875
145.026993	1181548.875
159.042297	96209.898438
161.021698	153335.90625
169.026993	439721.09375
171.042603	195043.296875
183.029999	1203887.5
185.021896	2266982.5
186.055893	129861.0
189.016602	102032.398438
198.053497	1101941.25
207.061203	86505.0
210.053497	75443.296875
227.067398	259733.296875
239.019806	55094.800781
240.027802	300256.8125
247.074005	3469650.25
254.044205	101828.898438
255.050797	55870.800781
255.062607	94340.398438
259.0737	67558.101562
274.060791	187826.40625
275.069	517912.1875
277.085114	142250.5
286.084503	176946.59375
288.064209	72415.296875
291.064301	203077.0
304.095398	685106.625
314.079102	128479.601562
316.059204	422535.0
317.066803	293056.6875
332.090393	41616596.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841770
PEPMASS=377.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM843903 Picolinafen|N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=FC1=CC=C(NC(=O)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=CC=C2)C=C1
INCHI=InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)
INCHIAUX=CWKFPEBMTGKLKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841770
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841770
SCANS=409
53.002399	150290.59375
73.0084	487157.3125
101.019699	94486.296875
113.039703	259001.796875
123.035301	326112.8125
141.057404	134282.203125
143.030396	93282.703125
145.025894	1874214.125
163.036499	468677.1875
173.032196	1944591.5
183.041595	1019281.3125
188.050705	253135.59375
190.046295	2231897.5
196.037994	68842.296875
210.052505	2576874.25
218.041199	770890.8125
236.051804	2403338.0
238.047394	48883908.0
243.056595	78480.398438
256.058014	68171888.0
257.064087	238924.59375
270.073608	2070661.75
284.053009	7184179.5
289.076996	573487.0
298.068787	215608.203125
309.083405	697032.8125
329.089996	410671.6875
337.078491	2252558.0
357.084595	1827780.625
359.080292	30883734.0
377.090912	60300776.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841771
PEPMASS=273.851
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM844052 Bromoxynil|3,5-dibromo-4-hydroxybenzonitrile [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Oc1c(Br)cc(cc1Br)C#N
INCHI=InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
INCHIAUX=UPMXNNIRAGDFEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841771
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841771
SCANS=410
166.937698	48829.199219
193.924606	130230.398438
273.8508	18635734.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841772
PEPMASS=198.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM844101 2-Hydroxyatrazine|Hydroxyatrazine|2-(ethylamino)-6-(propan-2-ylamino)-1H-1,3,5-triazin-4-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNC1=NC(=O)N=C(NC(C)C)N1
INCHI=InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
INCHIAUX=NFMIMWNQWAWNDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841772
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841772
SCANS=411
69.0084	373773.09375
71.060402	247032.40625
85.050797	36583.300781
86.034897	3047277.5
96.055496	49343.5
97.039597	654598.3125
113.0821	110697.203125
114.0662	2432441.25
128.056702	198656.796875
128.081802	418983.59375
156.087997	9160291.0
198.134903	22602332.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841773
PEPMASS=196.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM844151 2-Hydroxyatrazine|Hydroxyatrazine|2-(ethylamino)-6-(propan-2-ylamino)-1H-1,3,5-triazin-4-one [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNC1=NC(=O)N=C(NC(C)C)N1
INCHI=InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
INCHIAUX=NFMIMWNQWAWNDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841773
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841773
SCANS=412
125.082802	5878.700195
165.097595	2990.199951
196.1203	28260.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841774
PEPMASS=296.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM844202 Triadimenol|1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1
INCHI=InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3
INCHIAUX=BAZVSMNPJJMILC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841774
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841774
SCANS=413
57.070099	797278.375
59.049301	278703.5
69.069901	443865.40625
70.0401	120454600.0
99.080498	5151104.0
127.012199	135269.796875
141.010101	191384.796875
169.041397	165322.703125
209.072906	193192.0
227.083298	1801531.375
296.116394	374874.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841775
PEPMASS=320.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM844602 Metconazole|5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1
INCHI=InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3
INCHIAUX=XWPZUHJBOLQNMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841775
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841775
SCANS=414
59.049301	740808.625
67.054298	454647.09375
69.069901	903919.1875
70.040001	387390848.0
81.07	1188998.25
95.085503	4198041.0
107.085503	1621028.0
109.101196	423047.40625
125.015198	26358388.0
139.030807	2123321.75
142.077606	576782.875
151.030701	1131332.625
163.030899	1683180.5
165.0466	387853.40625
177.046494	5094110.5
191.062103	1649987.125
233.109299	2459703.0
320.152496	290455328.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841776
PEPMASS=326.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM844702 Benalaxyl|methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C
INCHI=InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3
INCHIAUX=CJPQIRJHIZUAQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841776
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841776
SCANS=415
65.038597	497298.1875
91.054199	58677508.0
105.069801	302760.90625
106.065002	453231.40625
107.072899	155290.90625
118.065102	144442.0
120.080803	375537.40625
121.088501	30084514.0
122.096298	2466727.0
131.085602	240467.0
133.088196	420077.3125
148.111893	106403408.0
208.133102	39869828.0
211.1353	120749.703125
266.153809	14936248.0
294.148712	39971332.0
326.174988	21486014.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841777
PEPMASS=223.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM844801 Acetamiprid|N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(Cc1ccc(Cl)nc1)C(C)=NC#N
INCHI=InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
INCHIAUX=WCXDHFDTOYPNIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841777
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841777
SCANS=416
56.049702	59258432.0
63.023102	256747.796875
72.983902	443533.3125
73.076103	260696.90625
81.033501	290913.59375
90.033798	4789857.5
91.041702	436848.09375
98.999603	1739988.375
126.010498	165009840.0
144.020996	1564099.0
146.071198	367338.09375
155.037094	502378.8125
168.032104	253195.5
181.052597	1990166.875
182.048203	572951.125
187.0979	3203299.5
196.063599	1681407.25
206.048004	1524333.875
223.074493	98269688.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841778
PEPMASS=212.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM844901 Terbuthylazine-2-hydroxy|Hydroxyterbuthylazine|2-(tert-butylamino)-6-(ethylamino)-1H-1,3,5-triazin-4-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNC1=NC(=O)N=C(NC(C)(C)C)N1
INCHI=InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
INCHIAUX=OYTCZOJKXCTBHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841778
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841778
SCANS=417
56.049599	410561.8125
57.070099	86930.601562
65.038696	195822.796875
67.054298	77118.703125
69.0084	106713.296875
70.028801	257420.796875
71.060501	315140.3125
85.039597	374675.1875
86.034897	648902.1875
90.033798	212740.203125
92.0495	593394.3125
93.057198	498720.59375
97.039597	271127.8125
99.055298	14463306.0
106.065102	102305.898438
107.060402	186643.0
110.059898	245029.40625
114.010498	937220.625
114.0662	372446.90625
126.010498	9187990.0
127.018303	580935.5
128.026093	53646812.0
133.076004	459289.5
142.005402	161081.40625
144.020905	160646.09375
156.087997	6777388.5
176.081802	951191.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841779
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM845003 Chlorpropham|propan-2-yl N-(3-chlorophenyl)carbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)OC(=O)Nc1cccc(Cl)c1
INCHI=InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)
INCHIAUX=CWJSHJJYOPWUGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841779
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841779
SCANS=418
53.0023	2249.100098
68.024597	13888.0
69.0336	3511.100098
71.049202	2887.0
71.060501	33195.398438
72.044502	51831.699219
77.038902	3113.300049
79.054298	4526.5
81.069901	4377.399902
91.054398	14046.200195
93.057404	4548.299805
94.065201	224170.90625
95.049202	64699.0
95.085701	4948.799805
96.055702	47692.300781
99.055496	6703.200195
105.0448	3327.899902
106.065201	173403.90625
107.085503	4248.399902
109.064796	5878.700195
109.101402	3601.100098
111.043999	3608.100098
124.086998	120299.796875
126.010597	13715.400391
134.060104	23494.800781
137.095901	3057.800049
154.005493	59416.199219
171.040497	4811.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841780
PEPMASS=191.961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM845102 Clopyralid|3,6-Dichloropicolinic acid|3,6-dichloropyridine-2-carboxylic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)c1nc(Cl)ccc1Cl
INCHI=InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)
INCHIAUX=HUBANNPOLNYSAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841780
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841780
SCANS=419
72.9841	4636.399902
74.015297	4691.200195
75.023201	3564.899902
84.984001	4905.899902
108.9841	4334.5
109.979103	5682.200195
117.945702	5703.899902
127.9897	22871.400391
136.966904	3295.100098
139.005707	14334.0
145.955795	61492.699219
159.945908	19767.199219
163.966293	720453.1875
173.951004	31806.199219
177.956299	61837.199219
191.961304	1967439.375
193.965302	3299.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841782
PEPMASS=368.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM845203 Picoxystrobin|methyl 3-methoxy-2-[2-[[6-(trifluoromethyl)pyridin-2-yl]oxymethyl]phenyl]prop-2-enoate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC=C(C(=O)OC)C1=CC=CC=C1COC1=CC=CC(=N1)C(F)(F)F
INCHI=InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3
INCHIAUX=IBSNKSODLGJUMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841782
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841782
SCANS=421
91.054298	969919.625
102.046402	461105.3125
103.054298	458665.09375
115.054298	5749381.0
117.069901	9052673.0
129.069901	464573.0
130.041397	1203585.125
131.049194	595898.125
131.085495	464042.1875
145.064804	87365488.0
146.0728	1275061.625
147.080505	167179.0
162.995499	99836.203125
173.059799	1456225.875
177.091095	1528212.5
190.063095	114744.898438
205.085999	35562592.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841783
PEPMASS=325.963
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM845351 Bifenox free acid|Bifenox acid|5-(2,4-dichlorophenoxy)-2-nitrobenzoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)C1=C(C=CC(OC2=C(Cl)C=C(Cl)C=C2)=C1)[N+]([O-])=O
INCHI=InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18)
INCHIAUX=IUSYSZLVZMUVDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841783
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841783
SCANS=422
79.017197	12217.5
81.032799	3422.800049
95.012604	24054.0
97.028	6155.799805
107.012802	13227.200195
109.028397	5239.5
122.000397	21631.800781
123.008202	10920.5
124.9795	5893.399902
125.023903	5449.899902
137.011703	176435.203125
156.021393	4409.5
160.956604	229089.203125
164.003006	9762.799805
188.003006	31211.300781
250.966995	3711.899902
251.974899	4244.600098
281.972992	746257.8125
325.962097	14593.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841784
PEPMASS=317.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM845402 Bupirimate|[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCC1=C(C)N=C(NCC)N=C1OS(=O)(=O)N(C)C
INCHI=InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)
INCHIAUX=DSKJPMWIHSOYEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841784
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841784
SCANS=423
67.054298	425877.40625
69.0084	1185622.5
69.044899	521089.8125
70.065102	889671.875
71.060402	1293570.125
81.069901	549761.8125
82.065201	493282.6875
84.080803	656918.125
86.071198	1426553.875
93.069901	545530.3125
95.060303	1029743.0
95.085503	748363.125
96.044403	3856479.5
96.080704	1019756.0
97.039597	2256479.75
98.059998	3509265.5
108.011398	79481056.0
109.075897	818584.5
110.059998	473747.59375
110.071297	567537.625
110.096397	2172013.5
112.050598	424788.8125
112.112099	730242.625
120.080704	553324.375
122.071198	1066581.875
122.096397	392698.3125
123.055397	465041.90625
123.091698	441553.09375
124.063202	349118.40625
124.086998	368742.1875
137.094696	422053.1875
137.107193	707559.0
138.066101	3804363.5
138.091293	906491.8125
138.102402	1068574.5
139.073898	3807320.5
139.123001	468339.1875
140.106903	15319641.0
142.097504	587751.125
148.086899	2512127.5
150.1026	23803636.0
151.074005	530188.8125
151.123001	2030653.75
152.081894	2437459.75
153.0896	994060.8125
154.097397	984097.375
164.081696	761921.8125
164.118301	380843.8125
165.089798	5489432.5
165.102203	7185564.0
166.097504	88211728.0
167.105301	9139168.0
179.128998	411137.1875
180.113205	2348384.5
180.149506	4745555.0
181.120895	1472311.625
182.128906	2921367.5
191.117798	527273.875
192.149399	5644340.0
193.133499	6374478.0
194.128799	9307594.0
196.131805	580891.875
208.144394	36358660.0
209.152206	9172847.0
210.160004	50745788.0
224.175598	3131304.0
228.080399	517268.6875
237.207306	33546158.0
244.075302	914791.6875
253.202103	477306.6875
254.095703	1046518.1875
262.085693	1956263.125
272.106293	35645888.0
290.117004	1481907.75
317.164307	348139808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841785
PEPMASS=250.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM845501 Clothianidin|1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN=C(NCC1=CN=C(Cl)S1)N[N+]([O-])=O
INCHI=InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIAUX=PGOOBECODWQEAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841785
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841785
SCANS=424
57.044899	194030.0
58.0527	50076.0
63.9949	87539.898438
69.0448	20822.400391
70.995102	428262.59375
78.9403	68421.398438
86.005898	467838.1875
87.013802	55495.699219
96.055603	36905.199219
109.0634	80503.0
110.071297	3161906.75
111.079102	1109124.25
112.008904	46045.699219
113.0168	5053273.0
119.967003	211412.59375
121.982498	49550.300781
125.082298	57589.101562
126.012001	23715.699219
127.019798	151859.90625
131.966904	19942224.0
132.974792	88311.796875
135.066406	22388.800781
141.0354	21161.300781
142.043396	344151.0
143.050995	145471.09375
145.970093	21294.5
146.977798	634449.5
147.9617	45862.101562
147.985596	435730.40625
148.9935	94224.101562
152.027695	57109.101562
153.022995	218574.90625
167.038696	210736.703125
168.046402	4590022.5
169.054199	19930454.0
172.981003	242242.09375
174.972794	626483.875
186.996704	57138.800781
203.015396	109908.101562
204.023193	495942.8125
206.015106	626657.1875
220.018204	106387.203125
250.016098	1642563.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841786
PEPMASS=248.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM845551 Clothianidin|1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN=C(NCC1=CN=C(Cl)S1)N[N+]([O-])=O
INCHI=InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIAUX=PGOOBECODWQEAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841786
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841786
SCANS=425
95.023598	7886.600098
117.951797	8995.0
122.035599	16776.199219
139.026505	18606.099609
150.000397	42889.5
151.008499	7602.600098
165.023895	103446.601562
166.031799	40277.699219
168.023804	6378.299805
195.022003	4888.100098
208.018295	3693.199951
212.025604	22999.099609
248.001404	74303.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841787
PEPMASS=167.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM845603 Cyromazine|2-N-cyclopropyl-1,3,5-triazine-2,4,6-triamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=NC(NC2CC2)=NC(N)=N1
INCHI=InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)
INCHIAUX=LVQDKIWDGQRHTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841787
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841787
SCANS=426
56.049599	890015.8125
58.0653	2683323.0
60.055698	19158144.0
68.024399	2064966.25
70.040001	448485.8125
81.044701	459195.1875
83.060402	8710302.0
85.050797	32494888.0
100.086899	846321.0
108.055603	6498543.5
110.046097	1230449.0
112.061699	576228.125
125.0821	17335174.0
127.072701	814654.5
139.072495	2935127.5
140.093002	1145310.125
150.077499	826622.3125
167.103897	206684544.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841788
PEPMASS=406.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM845701 Difenoconazole|1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1
INCHI=InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
INCHIAUX=BQYJATMQXGBDHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841788
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841788
SCANS=427
70.0401	567193.125
86.999496	153321.203125
126.994598	282314.5
129.010101	352879.6875
129.069901	1253844.375
139.005707	825282.125
139.030899	484771.40625
141.009995	1078080.0
152.062103	3232464.5
153.069901	1434396.125
163.031006	287902.90625
164.038605	1770058.875
181.064697	1706225.375
187.030899	3298045.25
188.038696	9848140.0
215.025497	1102343.75
216.033295	833678.1875
223.007599	5717790.5
251.002502	144259408.0
256.064911	256773.0
261.994598	602383.1875
263.003601	494434.8125
264.981812	5854790.5
273.031189	157847.59375
291.033813	3418746.25
323.023712	2146670.25
337.039307	12752695.0
406.072113	103909592.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841789
PEPMASS=311.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM845803 Diflubenzuron|N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1
INCHI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)
INCHIAUX=QQQYTWIFVNKMRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841789
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841789
SCANS=428
93.057297	32649.5
113.019798	37221.5
126.010399	53828.101562
128.026093	198764.40625
140.030594	219804.5
141.014496	13284306.0
158.041199	28235388.0
311.039307	2269448.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841790
PEPMASS=309.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM845852 Diflubenzuron|N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1
INCHI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)
INCHIAUX=QQQYTWIFVNKMRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841790
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841790
SCANS=429
126.0112	247995.90625
151.006805	485746.09375
156.026596	994426.125
246.012802	10387.0
289.018585	1294085.125
309.024902	571947.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841791
PEPMASS=282.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM845901 Dodemorph|4-cyclododecyl-2,6-dimethylmorpholine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1CN(CC(C)O1)C1CCCCCCCCCCC1
INCHI=InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3
INCHIAUX=JMXKCYUTURMERF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841791
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841791
SCANS=430
55.054401	17712766.0
56.049702	3568388.5
57.070099	3635671.25
58.0653	3119683.5
67.054298	1388243.625
69.069901	39644836.0
70.065201	3747786.0
71.085602	2255048.25
79.054298	940137.8125
81.069901	5074078.5
83.085503	23805170.0
85.101196	2020189.75
97.101196	25484680.0
98.096397	142671280.0
109.101196	1187030.625
111.116798	7406049.0
116.107002	270565504.0
282.279205	512995808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841792
PEPMASS=302.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM846001 Fenoxycarb|ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1
INCHI=InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
INCHIAUX=HJUFTIJOISQSKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841792
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841792
SCANS=431
66.046501	123799.898438
70.028801	1016973.1875
88.039299	49919984.0
91.054298	64141.398438
94.041397	422804.3125
107.049202	164125.40625
116.070702	24695512.0
118.041397	146271.40625
119.049301	111034.0
120.056999	277533.1875
129.069901	166054.796875
134.036194	104726.203125
141.069794	135717.0
163.062897	331908.1875
167.085495	109404.703125
169.064804	115087.601562
177.070007	51219.300781
183.080795	277099.40625
185.059799	180230.0
186.067505	326883.5
187.075607	136400.0
195.080505	150288.90625
211.075195	367836.59375
213.054596	491379.59375
213.091003	165627.296875
230.117798	57042.898438
238.086304	113960.0
256.096893	5717609.0
302.138885	3690388.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841793
PEPMASS=274.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM846103 Fenpropidin|1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C
INCHI=InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
INCHIAUX=MGNFYQILYYYUBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841793
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841793
SCANS=432
57.070099	26450568.0
69.07	3142695.0
84.080704	2455724.25
85.088997	1284673.0
86.096397	98193256.0
91.054199	3653025.5
105.069901	8534684.0
119.085503	9638964.0
132.093201	5208664.0
147.116806	135855792.0
161.132507	4492525.0
189.163696	4748242.5
218.190201	2871023.25
259.229492	1062042.875
274.252899	1025798464.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841794
PEPMASS=459.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM846202 Fluoxastrobin|(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CO\N=C(\C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1
INCHI=InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+
INCHIAUX=UFEODZBUAFNAEU-NLRVBDNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841794
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841794
SCANS=433
63.023102	136105.90625
65.038696	1520976.75
69.9925	298883.1875
73.0196	114807.398438
73.028503	273522.1875
75.022903	383002.09375
77.038597	408667.5
78.033798	630851.625
79.041801	125551.101562
79.054199	90031.5
80.0495	117443.203125
81.0336	128286.0
86.023804	308207.09375
86.987701	107371.398438
86.999702	328958.09375
90.033798	2856325.0
91.018997	69339.0
91.041801	71459.0
91.054199	532790.625
92.025597	118945.203125
92.049599	336645.59375
93.033501	1068290.5
94.041298	95686.0
95.049202	846308.3125
96.044296	88058.101562
97.003502	77437.796875
98.999603	458609.90625
102.033699	403592.09375
104.014099	62331.101562
104.0495	1124428.375
105.0336	345903.0
105.0448	511906.6875
106.028801	1128166.625
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106.0653	63836.800781
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108.044502	224368.90625
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115.041901	75422.898438
116.037003	95305.5
117.0448	128717.101562
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118.0289	102626.0
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123.0354	133948.703125
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126.010696	97590.5
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129.009995	1774872.875
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133.039703	311892.6875
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428.06601	83302.203125
459.086914	37330512.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841795
PEPMASS=212.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM846301 Imidacloprid urea|1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=c1cc(ncc1CN2CCN=C2O)Cl
INCHI=InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
INCHIAUX=ADWTYURAFSWNSU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841795
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841795
SCANS=434
56.049599	410561.8125
57.070099	86930.601562
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67.054298	77118.703125
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176.081802	951191.875
194.048004	497259.6875
195.031998	1428422.375
212.058502	70316528.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841796
PEPMASS=347.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM846503 Oryzalin|4-(dipropylamino)-3,5-dinitrobenzenesulfonamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O
INCHI=InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
INCHIAUX=UNAHYJYOSSSJHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841796
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841796
SCANS=435
52.018398	22392.400391
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305.055206	588422.3125
309.060699	19203.099609
313.096985	26385.900391
329.091797	6736.0
347.102203	2782456.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841797
PEPMASS=345.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM846552 Oryzalin|4-(dipropylamino)-3,5-dinitrobenzenesulfonamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O
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INCHIAUX=UNAHYJYOSSSJHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841797
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841797
SCANS=436
92.012703	77912.101562
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234.124802	448118.90625
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268.0271	100228.203125
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283.05069	75841.101562
299.045593	279312.6875
309.066406	59686.398438
345.087311	30644836.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841798
PEPMASS=345.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM846603 Oxadiazone|5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)OC1=CC(N2N=C(OC2=O)C(C)(C)C)=C(Cl)C=C1Cl
INCHI=InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3
INCHIAUX=CHNUNORXWHYHNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841798
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841798
SCANS=437
53.002602	61378.5
57.070099	1243832.875
84.080803	68452.203125
84.983902	19212.300781
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111.994904	54053.101562
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155.000504	75948.796875
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163.9664	98004.601562
173.950806	892926.1875
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202.9534	154036.90625
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223.063004	52989.101562
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239.057999	29085.400391
246.967407	30856.599609
259.039703	163545.203125
285.063812	57074.800781
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307.062408	29513.5
321.040192	23084.900391
335.055695	190472.90625
345.076904	9125142.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841799
PEPMASS=256.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM846703 Propyzamide|3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C
INCHI=InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)
INCHIAUX=PHNUZKMIPFFYSO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841799
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841799
SCANS=438
57.070099	53720.601562
65.038696	2150379.5
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84.983902	202143.5
85.064796	410564.59375
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139.0056	114528.203125
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189.981995	52486704.0
201.981903	137476.296875
256.028992	19981698.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841800
PEPMASS=388.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM846802 Pyraclostrobin|methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1
INCHI=InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
INCHIAUX=HZRSNVGNWUDEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841800
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841800
SCANS=439
65.038803	117051.796875
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241.052597	194416.90625
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356.079895	4942839.0
357.087006	523836.5
388.10611	7729760.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841801
PEPMASS=222.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM846901 quinmerac|7-chloro-3-methylquinoline-8-carboxylic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2
INCHI=InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)
INCHIAUX=ALZOLUNSQWINIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841801
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841801
SCANS=440
140.049301	1467298.625
141.057098	2922280.0
149.015198	1963188.0
176.026093	6182723.5
194.036804	3620413.0
204.020996	175601728.0
222.031601	52439308.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841802
PEPMASS=271.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM847002 Thiacloprid amide|[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]urea [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC(=O)N=C1SCCN1CC1=CN=C(Cl)C=C1
INCHI=InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)
INCHIAUX=LEZHOZPJYAQQNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841802
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841802
SCANS=441
61.010799	69416.796875
72.9842	52125.601562
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228.035599	13007801.0
229.019196	51621.800781
254.014893	18320708.0
271.041412	4971930.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841803
PEPMASS=292.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM847101 Thiamethoxam|(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1COCN(CC2=CN=C(Cl)S2)\C1=N\[N+]([O-])=O
INCHI=InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
INCHIAUX=NWWZPOKUUAIXIW-DHZHZOJOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841803
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841803
SCANS=442
57.044899	45782.699219
67.041801	47285.699219
69.0448	1023264.875
70.052696	12830.599609
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122.071297	1125417.75
123.079102	123614.898438
125.0168	281783.0
126.024597	33659.199219
131.966904	7480088.5
138.011993	175349.796875
139.032394	145456.40625
140.027695	12168.400391
144.064194	11120.5
144.974594	25539.5
145.970001	32670.800781
146.977798	32177.199219
147.066498	48252.699219
151.019897	347973.59375
152.027695	1026732.125
154.043304	75741.0
155.051102	39659.898438
160.993393	86917.203125
165.023193	32525.0
165.077103	32989.898438
172.980896	39862.300781
174.972794	330742.90625
179.038605	52222.398438
180.046402	911073.1875
181.054199	4280246.5
185.988693	28854.900391
186.996796	30875.900391
199.064896	181625.09375
210.057007	1708893.875
211.064804	10035472.0
215.015503	76869.703125
216.023193	16285.599609
245.025894	105992.601562
246.033798	484863.09375
248.025208	106219.296875
262.016602	14761.299805
292.026611	626029.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841804
PEPMASS=220.953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM847202 Dichlorvos|2,2-dichloroethenyl dimethyl phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COP(=O)(OC)OC=C(Cl)Cl
INCHI=InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
INCHIAUX=OEBRKCOSUFCWJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841804
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841804
SCANS=443
76.978798	187363.90625
78.994301	1950574.75
94.944901	63536.0
94.989403	39450.601562
96.960403	327651.90625
97.004898	81219.703125
98.9841	30337.800781
108.960701	55669.101562
109.0047	109486.5
112.999702	283629.40625
127.015404	28278266.0
128.021805	96207.101562
130.965897	32984.300781
144.981506	1921989.375
188.926895	32220.599609
220.953094	12438564.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841805
PEPMASS=318.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM847302 Azinphos methyl|Azinphos-methyl|3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COP(=S)(OC)SCN1N=Nc2ccccc2C1=O
INCHI=InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
INCHIAUX=CJJOSEISRRTUQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841805
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841805
SCANS=444
51.0233	53545.0
53.038799	329247.09375
62.0187	103170.796875
62.999599	15660.299805
77.038597	528865.625
78.033997	15130.5
78.9944	815532.875
81.0336	27798.699219
93.010002	137853.296875
94.041397	73102.601562
95.049202	1050749.875
104.0495	1315424.875
105.033501	1121831.25
105.0448	352980.6875
109.065102	15395.200195
120.044601	118024.898438
124.982101	1483448.375
130.0401	206042.703125
132.044403	4382163.5
135.044098	111817.898438
137.0056	73569.101562
142.992706	6501150.5
148.0215	111583.203125
150.055099	462002.59375
151.992706	67565.203125
154.008698	17665.900391
157.008408	576270.125
160.050705	818318.125
164.070496	130959.296875
167.016205	1071136.375
167.969803	60022.199219
170.969803	652905.875
182.993393	308758.5
260.980499	1608638.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841806
PEPMASS=253.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM847401 Hexazinone|3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C
INCHI=InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
INCHIAUX=CAWXEEYDBZRFPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841806
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841806
SCANS=445
55.054401	604515.0
71.060402	29710648.0
72.044403	836326.625
83.024002	974076.6875
83.085503	1211133.375
85.075996	19281384.0
101.034599	1869148.375
114.066101	1679625.0
128.082001	563255.875
171.087601	180969248.0
253.165894	56957900.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841807
PEPMASS=374.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM847502 Pyrazophos|ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C
INCHI=InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3
INCHIAUX=JOOMJVFZQRQWKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841807
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841807
SCANS=446
64.978699	4212585.5
82.989197	749445.125
93.010002	3736844.5
96.950699	3032888.0
98.9664	434607.1875
98.9842	875556.1875
109.004799	547187.1875
110.9664	408068.40625
111.0205	380596.3125
113.953499	13474328.0
114.961304	17909108.0
124.982201	291950.90625
125.989799	1105135.625
128.976898	704190.6875
130.956207	947103.1875
133.063202	386637.09375
139.050201	803679.1875
141.984802	4179511.25
142.992493	2674403.75
148.0504	3254603.75
149.034698	479192.1875
150.065994	466545.8125
151.050293	386063.40625
159.042603	1828887.625
165.011597	1018442.3125
166.061096	2788030.25
170.0159	4062492.0
176.045395	34975160.0
177.029495	1579161.5
177.053207	14287903.0
178.061096	744237.0
180.089294	823717.625
181.006393	1906753.375
183.022293	12870353.0
190.007095	328667.90625
192.022507	4340511.5
194.056	125104272.0
195.076004	348544.09375
199.017105	719762.375
205.084503	11413653.0
206.092606	850235.1875
208.017502	3428406.75
208.071396	551079.875
209.037506	929393.625
210.033096	18364794.0
211.053497	11004269.0
222.087204	143017424.0
227.048096	344403.3125
236.048706	8200346.0
238.064301	38239968.0
239.084396	195021.703125
250.118393	401702.8125
253.978104	925309.375
256.01181	962625.125
266.09549	693989.625
271.9888	2105370.25
274.022095	686665.8125
289.998901	890994.5
300.020386	3348763.75
302.053497	501732.0
304.014313	337185.3125
318.030914	4672215.0
328.051514	1654388.875
332.046509	479762.40625
346.062012	15742050.0
374.093414	194669600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841808
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM847601 Bendiocarb|(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC(=O)Oc1cccc2OC(C)(C)Oc12
INCHI=InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)
INCHIAUX=XEGGRYVFLWGFHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841808
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841808
SCANS=447
53.038799	281625.40625
59.049301	20768892.0
81.033501	18563040.0
109.028397	149251824.0
110.034599	184762.90625
121.064697	416731.40625
127.039001	3837627.75
141.054306	406298.3125
149.059799	360295.59375
167.070297	87172728.0
224.091705	523653.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841809
PEPMASS=384.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM847702 Ethion|diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-$l^{5}-phosphane [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
INCHI=InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3
INCHIAUX=RIZMRRKBZQXFOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841809
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841809
SCANS=448
63.026501	220522.796875
64.978996	279329.8125
75.026299	1066889.5
78.940201	74061.296875
78.967102	111233.101562
96.950798	7591976.5
110.9664	919204.1875
112.999802	252771.203125
114.961304	38002108.0
115.967697	77046.703125
124.982101	1578928.375
126.943604	1396433.375
128.922806	705608.625
128.977005	2764640.0
132.971695	66680.0
140.959503	92260.398438
142.938507	54893680.0
153.013306	2018197.875
154.974792	1086833.0
156.954102	353073.40625
157.008499	353667.6875
158.969803	499705.90625
170.969803	27595040.0
171.023895	7465846.0
174.910507	900299.6875
174.964401	62870.800781
184.985397	393100.8125
185.039597	1105910.5
187.001007	270229.8125
199.001099	50156372.0
202.941498	485813.1875
215.032394	5315290.0
230.973206	3184530.0
276.987793	68827.398438
292.96521	339183.40625
338.953613	81559.796875
339.007599	632276.8125
384.994904	235150.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841810
PEPMASS=346.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM847802 Ethyl azinphos|3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O
INCHI=InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3
INCHIAUX=RQVGAIADHNPSME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841810
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841810
SCANS=449
50.0154	32734.099609
51.023201	49148.699219
53.038799	351999.3125
64.978798	35307.199219
77.038597	768000.875
81.033501	36063.5
94.041199	57064.398438
95.049202	1298168.25
96.950798	1750896.5
104.0495	1734334.0
105.033501	1488818.375
105.044701	468881.5
109.010597	458192.90625
110.9664	152340.296875
114.961403	8188838.5
120.044403	120214.203125
120.985298	32747.900391
123.026703	33911.101562
124.982002	235667.296875
126.943703	47622.101562
128.977005	584849.8125
130.039795	223839.296875
132.044403	4883695.0
135.997803	45434.5
136.0215	66275.398438
137.0056	5796791.5
142.938507	3249579.75
142.992706	207204.59375
148.0215	369429.0
149.059906	123702.0
150.054993	413202.90625
152.982803	170049.5
153.000504	282884.40625
153.013199	235033.796875
160.050598	932808.875
164.070801	137877.203125
166.032104	493528.40625
168.977905	65368.199219
170.969803	1670536.625
171.024002	878511.125
172.982407	137903.40625
182.009506	75646.203125
182.039902	39303.699219
185.039597	129634.898438
199.001007	377770.8125
214.938202	116770.703125
216.972107	132267.0
232.949203	2663792.75
260.980408	2052453.625
261.976013	227510.796875
289.011688	534742.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841811
PEPMASS=358.977
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM847901 Chlorfenvinphos|[(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOP(=O)(OCC)O\C(=C/Cl)c1ccc(Cl)cc1Cl
INCHI=InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-
INCHIAUX=FSAVDKDHPDSCTO-WQLSENKSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841811
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841811
SCANS=450
80.973701	124576.796875
98.9842	45337940.0
109.004799	347102.5
116.994598	156115.40625
127.015503	20813464.0
131.010406	176542.09375
155.046707	34428564.0
168.960602	361451.5
169.968399	17662026.0
196.966705	59373.398438
200.986298	46979.398438
204.937302	20570846.0
236.963394	59913.800781
330.945496	1583408.625
358.976898	7408686.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841812
PEPMASS=279.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM848001 Fenthion|dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-$l^{5}-phosphane [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COP(=S)(OC)Oc1ccc(SC)c(C)c1
INCHI=InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3
INCHIAUX=PNVJTZOFSHSLTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841812
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841812
SCANS=451
58.995098	310939.6875
61.010799	127209.796875
62.0187	52378.300781
77.038803	32546.099609
78.0466	53852.300781
78.9944	280005.1875
79.054298	98635.296875
91.054199	622347.3125
92.062103	32924.101562
93.010002	61601.601562
93.069901	279270.90625
95.049202	55859.0
97.010696	850729.875
103.054199	356406.8125
104.061996	255597.40625
105.069901	68863.101562
107.049202	86255.898438
109.010696	141608.296875
109.064796	260128.5
110.018303	121886.0
121.010597	50473.699219
122.018402	460848.59375
124.982002	376445.09375
125.041901	791513.8125
135.026199	167642.90625
136.034393	64619.5
137.041901	637970.875
138.013306	232457.796875
138.049698	425303.40625
142.992599	2041150.375
149.0233	264271.40625
152.029099	31564.400391
153.036804	7299024.5
154.044403	167134.5
155.052505	657033.0
157.008301	165354.09375
168.987106	1216231.25
183.020706	187820.0
185.045593	63920.5
185.989899	1685009.625
198.997894	175949.296875
200.005493	978582.375
200.977097	266229.5
201.013596	129099.203125
201.046402	197510.703125
213.013107	70018.898438
214.992401	33845.101562
216.000504	14265214.0
217.008301	614754.125
219.023804	64604.5
219.0569	231996.90625
231.024002	31513504.0
231.977402	102245.5
247.001205	503034.3125
264.004303	64438.101562
279.027405	15128439.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841813
PEPMASS=264.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM848103 Parathion-methyl|dimethoxy-(4-nitrophenoxy)-sulfanylidene-$l^{5}-phosphane [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O
INCHI=InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3
INCHIAUX=RLBIQVVOMOPOHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841813
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841813
SCANS=452
78.984901	2604.199951
78.9944	40552.398438
92.025703	4484.100098
95.0494	2844.699951
108.044403	15781.099609
122.060097	137640.09375
123.0317	25120.400391
123.067902	45695.0
123.997902	4398.299805
124.982201	31050.900391
127.015602	97762.703125
138.000793	3854.5
139.009003	5623.299805
141.984894	4128.100098
142.992706	173883.796875
150.029999	6140.600098
153.963806	3949.100098
154.971497	6841.700195
157.008301	16222.0
185.989899	10657.400391
199.956894	11456.200195
217.967194	5842.600098
231.983093	4760.399902
249.993607	146813.09375
264.009186	209453.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841814
PEPMASS=270.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM848201 Acetochlor|2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOCN(C(=O)CCl)c1c(C)cccc1CC
INCHI=InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIAUX=VTNQPKFIQCLBDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841814
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841814
SCANS=453
59.049301	3102108.25
75.994797	22122.900391
76.978798	157845.59375
90.010498	987846.6875
91.054398	71649.203125
93.070099	14704.099609
104.026199	24049.599609
105.069801	15891.799805
117.057297	15831.099609
120.080902	133350.203125
131.0728	27511.900391
131.085495	426621.40625
132.080704	227303.203125
133.088593	1210669.625
134.096497	55250.800781
143.073303	24880.800781
144.080902	23848.300781
145.088593	58245.601562
146.096497	183650.5
147.104507	127422.796875
148.112106	9116538.0
149.096207	794041.125
156.0811	19297.599609
157.088699	16200.099609
158.096405	92022.101562
159.104507	25424.900391
160.112106	71944.296875
170.096405	75169.398438
171.104202	29896.099609
173.083893	25544.900391
188.107193	90926.5
192.057495	108192.0
194.073196	340329.59375
206.073303	390306.1875
210.067993	245722.796875
224.083694	14386414.0
240.114899	110763.601562
256.109985	58713.101562
270.12561	2280662.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841815
PEPMASS=218.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM848402 Propanil|N-(3,4-dichlorophenyl)propanamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC(=O)Nc1ccc(Cl)c(Cl)c1
INCHI=InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
INCHIAUX=LFULEKSKNZEWOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841815
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841815
SCANS=454
57.0336	794258.3125
126.010498	15688.299805
127.018303	5178661.5
161.987106	12489942.0
200.003006	24243.900391
218.013397	11348171.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841816
PEPMASS=215.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM848453 Propanil|N-(3,4-dichlorophenyl)propanamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC(=O)Nc1ccc(Cl)c(Cl)c1
INCHI=InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
INCHIAUX=LFULEKSKNZEWOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841816
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841816
SCANS=455
123.995399	167343.5
159.972595	8080483.5
160.956497	46852.800781
185.951996	13644.700195
215.998703	12207584.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841817
PEPMASS=284.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM848503 Procymidone|3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC12CC1(C)C(=O)N(C2=O)c1cc(Cl)cc(Cl)c1
INCHI=InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3
INCHIAUX=QXJKBPAVAHBARF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841817
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841817
SCANS=456
60.080898	15879.700195
65.038696	17904.0
67.054398	200833.0
69.0336	13204.200195
69.07	36107.101562
95.049202	183492.203125
96.056999	6091.200195
113.059601	15485.200195
127.018097	3042.600098
132.960693	3279.399902
134.096695	3819.899902
146.096405	4088.899902
151.018494	4511.100098
157.029007	3920.800049
157.088898	12978.900391
158.096603	5266.700195
159.971603	67137.5
161.987106	5530.799805
165.034195	5306.600098
171.971603	31932.5
172.966797	5665.899902
173.987595	6232.299805
177.046799	5954.600098
178.041901	31976.699219
179.013306	11170.299805
179.049698	6842.600098
180.020996	48021.0
185.987305	91980.0
187.966507	53037.101562
188.002304	3733.5
192.057404	49034.5
193.065506	29335.699219
197.987198	24258.900391
199.9664	16438.699219
200.002808	4191.5
202.042007	4837.0
203.049698	18996.0
206.037292	2875.100098
212.003006	44740.898438
213.011703	3633.899902
213.022705	5707.299805
213.982193	69931.398438
214.018707	12769.299805
214.990097	3503.300049
220.052505	22359.900391
221.060104	18896.199219
227.997803	5671.399902
228.034103	88767.796875
238.0186	34105.800781
241.005203	11796.799805
256.029114	498745.09375
284.0242	1338189.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841818
PEPMASS=282.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM848553 Procymidone|3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC12CC1(C)C(=O)N(C2=O)c1cc(Cl)cc(Cl)c1
INCHI=InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3
INCHIAUX=QXJKBPAVAHBARF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841818
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841818
SCANS=457
95.048599	3412.699951
159.972504	19806.699219
160.956406	4319.799805
212.975204	11449.099609
239.004196	4343.799805
254.014801	24490.699219
266.985596	3239.800049
282.009308	198866.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841819
PEPMASS=202.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM848601 Carbaryl|naphthalen-1-yl N-methylcarbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNC(=O)Oc1cccc2ccccc12
INCHI=InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)
INCHIAUX=CVXBEEMKQHEXEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841819
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841819
SCANS=458
58.0289	356864.90625
91.0541	172632.203125
103.054199	705384.375
115.0541	490128.1875
117.069901	7849335.5
127.0541	842708.375
144.0569	137069.5
145.064697	88612448.0
155.060303	4297583.5
202.085495	212288.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841820
PEPMASS=489.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM848701 Flufenoxuron|N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1NC(=O)NC(=O)C1=C(F)C=CC=C1F
INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)
INCHIAUX=RYLHNOVXKPXDIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841820
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841820
SCANS=459
63.023201	66345.203125
111.047897	239956.703125
113.019699	65374.101562
140.030594	395527.0
141.014603	17981164.0
158.041199	27228146.0
286.024414	42593.800781
306.030396	695729.375
489.043915	2545921.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841821
PEPMASS=487.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM848751 Flufenoxuron|N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1NC(=O)NC(=O)C1=C(F)C=CC=C1F
INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)
INCHIAUX=RYLHNOVXKPXDIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841821
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841821
SCANS=460
95.012398	17977.400391
104.0131	118643.398438
124.019997	32454.800781
136.040207	5230.200195
150.023605	66351.898438
156.026703	467900.09375
178.988098	122095.5
194.983093	189910.5
222.977798	6838.899902
238.048492	18470.400391
241.999802	5705.700195
248.033203	21693.900391
249.018402	6545.600098
256.015015	11032.900391
268.039215	4438.5
269.036804	64060.0
283.001892	24902.599609
284.009491	65443.800781
289.042999	95275.203125
304.015808	357748.1875
327.016113	6487.600098
329.010986	318778.1875
367.050201	8317.799805
396.041992	4492.200195
411.040009	199075.5
444.021698	8501.599609
447.016602	138758.5
467.022705	202395.5
487.029114	392028.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841822
PEPMASS=304.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM848803 Triallate|S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl
INCHI=InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3
INCHIAUX=MWBPRDONLNQCFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841822
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841822
SCANS=461
53.002399	26902.300781
58.0653	104201.101562
78.940399	19371.800781
80.9561	9864.099609
82.945	645350.8125
86.059998	4217617.0
96.960701	70253.296875
104.956001	36993.398438
111.116798	25353.0
118.031998	54537.199219
128.106995	1452791.5
140.932602	871229.625
142.9216	6139770.5
160.079102	58826.0
176.909302	93565.601562
201.904495	31756.0
218.955994	21215.800781
219.915298	33392.699219
261.962189	713472.6875
304.009094	9212548.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841823
PEPMASS=477.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM848903 Ioperamide|4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841823
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841823
SCANS=462
72.044403	14412928.0
91.054398	419471.1875
115.054199	3240068.75
167.085602	1223754.5
178.077499	967691.0
193.101196	1602135.0
210.127701	70368952.0
223.098999	788385.625
224.083694	556838.875
238.122604	8371889.5
266.1539	256098272.0
477.230591	142686784.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841824
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM849001 Promethazin|N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CN1C2=C(SC3=C1C=CC=C3)C=CC=C2)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841824
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841824
SCANS=463
56.049599	1513295.0
58.0653	968774.375
70.065102	418964.5
71.072998	10065790.0
84.080803	1637501.0
86.096397	174112880.0
105.069801	686185.1875
136.021606	234079.296875
162.037201	1602816.375
198.037201	39777344.0
206.096405	250654.40625
207.104202	721512.375
225.060699	1132441.875
240.084106	12843676.0
285.141998	47580212.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841825
PEPMASS=311.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM849101 Bifonazol|Bifonazole|1-[phenyl-(4-phenylphenyl)methyl]imidazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
INCHI=InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H
INCHIAUX=OCAPBUJLXMYKEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841825
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841825
SCANS=464
91.054199	15924800.0
115.054298	8467265.0
141.069794	1662505.625
165.069901	17350806.0
166.077698	343169.59375
178.077606	436473.59375
202.077393	1288176.625
215.085602	5367623.0
227.085693	1032362.125
228.093399	15059243.0
241.101105	5444254.5
242.1091	1936333.75
243.116898	161667568.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841826
PEPMASS=376.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM849201 Ambroxol|4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=C(Br)C=C(Br)C=C1CNC1CCC(O)CC1
INCHI=InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2
INCHIAUX=JBDGDEWWOUBZPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841826
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841826
SCANS=465
81.069901	13116.700195
98.060097	21827.099609
104.049599	5330.200195
116.107101	35175.601562
166.074295	15634.0
182.968002	20827.0
261.886292	451792.8125
376.986298	103132.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841827
PEPMASS=470.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM849302 Ebastin|4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1
INCHI=InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
INCHIAUX=MJJALKDDGIKVBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841827
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841827
SCANS=466
91.054199	479280.5
105.069901	503830.09375
146.072693	1541264.625
152.062103	9501873.0
161.0961	68866760.0
165.069901	11606901.0
166.077805	4347992.0
167.085495	208976768.0
169.064697	283909.0
173.096298	363882.5
188.119598	3116539.0
203.143097	116451264.0
284.201385	440377.5
302.211609	2872738.5
470.305695	158010496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841828
PEPMASS=264.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM849401 Melperon|1-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)butan-1-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
INCHI=InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3
INCHIAUX=DKMFBWQBDIGMHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841828
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841828
SCANS=467
95.0289	632371.375
100.112099	4936264.0
123.024101	100986512.0
165.071106	187132208.0
246.165802	431659.1875
264.175903	135088512.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841829
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM849703 Oxybutynin|4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841829
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841829
SCANS=468
53.038799	1568742.25
54.034	19224644.0
55.054401	4676170.5
56.049702	3433451.25
58.0653	16922704.0
65.038696	289339.5
67.041702	320213.8125
67.054298	3160342.75
68.049599	13598783.0
69.0336	11470918.0
69.07	2216998.75
70.065201	3942275.25
71.049202	301432.1875
72.080803	50765156.0
73.088699	1561048.625
74.096497	629217.6875
77.038597	808345.625
79.054298	12952892.0
80.0495	3341243.5
81.057404	3359800.0
81.069901	4744009.5
82.065201	17519462.0
83.072899	304914.09375
83.085602	3712570.0
84.080803	3454121.25
86.096397	2804421.25
91.054199	8218152.0
93.069901	620101.5
94.065102	12669389.0
95.049103	1533757.875
95.072998	4442941.5
95.085503	795381.3125
96.080803	15886643.0
97.028397	27388308.0
98.096497	317949.5
99.080399	293887.8125
105.033501	35204748.0
107.049202	14704933.0
107.085602	1259061.875
108.080803	4527219.5
109.064796	371052.6875
109.0886	5477932.5
113.023201	904948.125
115.054398	328375.40625
117.069901	1293132.0
122.0923	306218.6875
122.096497	5670264.5
124.112099	37081540.0
125.120003	1561926.0
128.061996	836079.1875
129.069901	8292999.5
141.069702	1070887.75
142.122696	56718780.0
143.085495	1774188.25
157.064697	1201677.25
166.077805	282706.5
171.116806	7972636.5
173.059799	1289492.125
181.100998	694947.8125
183.104202	380246.09375
185.059601	1141006.875
187.075195	1151723.0
189.127396	10278450.0
199.111893	3982772.75
203.070404	800119.875
229.109894	639401.0
258.148987	2335026.0
267.138092	1062373.375
340.227509	9639762.0
358.237793	278607392.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841830
PEPMASS=361.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM849802 Nitrendipin|Nitrendipine|5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC
INCHI=InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
INCHIAUX=PVHUJELLJLJGLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841830
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841830
SCANS=469
67.017998	928390.1875
84.044403	295298.09375
85.028397	170230.90625
99.044098	550600.125
106.065002	47339.898438
110.023399	67042.703125
113.059601	83547.898438
115.0541	67414.898438
118.041298	61933.601562
126.054901	178144.203125
128.049606	41539.0
128.061996	91202.5
134.059998	240466.703125
139.053894	72539.601562
140.061798	164482.296875
140.070496	632420.375
141.070007	81188.898438
142.049896	154200.90625
142.077499	79239.0
150.018707	148944.296875
152.034103	56253.699219
152.070496	49917.0
153.069504	50045.0
154.041	78490.0
154.086105	158512.90625
156.057205	54779.5
156.065506	62909.898438
166.086197	986056.625
167.073105	174834.296875
168.057205	539309.5
168.080795	946517.0
171.103897	153856.0
174.054901	84856.703125
176.034103	325299.5
178.049606	49149.898438
180.080902	485547.59375
181.088501	603943.375
182.059601	46532.0
182.0728	37718.800781
182.096603	614159.375
183.067993	47490.0
183.104507	607471.875
184.052307	43603.300781
184.075607	70848.796875
185.119705	54974.0
186.054993	1046551.875
194.096497	92100.898438
195.067795	157935.90625
196.0522	61042.601562
196.075897	260637.09375
196.112	60669.601562
197.047394	48420.199219
197.083496	218955.703125
197.120102	158565.796875
198.067703	39093.898438
198.0914	238368.203125
200.034302	648080.625
200.070602	62553.101562
207.067795	84315.398438
208.0755	660841.375
209.083603	2409693.75
210.076996	144906.296875
210.0914	2164744.25
211.087402	58669.898438
211.099106	1058693.75
212.070404	299185.1875
212.094406	187122.796875
213.078598	51364.199219
214.049698	347611.8125
214.086594	91004.101562
215.081406	50961.5
215.094299	93218.0
216.066101	48432.898438
217.060699	183389.09375
221.070999	47816.0
222.055298	51015.601562
223.063904	37932.0
223.086899	175415.796875
224.070496	80254.0
224.107193	51854.300781
225.065994	182017.09375
225.0784	381969.90625
226.086304	3119178.0
227.081497	1115129.0
227.093796	248852.796875
228.064804	55951.101562
228.089096	246996.796875
228.100693	42197.101562
229.097595	181983.203125
229.109497	62919.398438
232.060699	200988.796875
235.062393	57586.699219
236.070496	433401.8125
237.078293	645867.8125
238.050003	51216.199219
238.073593	427014.59375
238.107895	56541.199219
239.081604	546170.8125
240.065796	305394.5
240.0896	835249.375
240.100906	87583.703125
241.060806	536237.5
241.073395	569802.1875
242.044601	91797.703125
242.068695	167124.203125
242.0811	349732.5
243.089203	388923.5
246.076401	46733.101562
253.073196	923486.5
254.081207	2840743.75
255.076401	3231797.5
255.089203	1907061.0
256.084595	250128.796875
256.096802	152390.59375
257.069	67292.703125
257.092194	1107536.875
257.105103	83194.5
259.072113	65195.199219
265.061005	72108.398438
266.068695	168501.0
267.075897	57379.300781
267.089111	876350.8125
268.096893	1521239.75
269.068695	262233.6875
269.104614	2820089.0
270.076508	134350.90625
270.099792	64612.199219
271.071594	59445.699219
272.055298	187050.59375
273.086792	295716.59375
281.091705	65125.101562
281.105286	68680.601562
282.11261	91542.296875
283.071411	4068534.75
283.119904	406605.0
284.078888	659504.1875
284.092285	78703.398438
285.063385	470700.3125
285.123413	49327.0
287.078888	451260.8125
287.102814	170278.5
290.065613	46843.199219
297.087585	88302.601562
298.09491	1407818.375
299.079407	446913.59375
301.081512	3327518.25
301.094086	346758.90625
312.110413	451160.09375
315.097595	35791844.0
318.096588	62615.601562
329.113312	27844576.0
333.109314	62752.398438
361.139496	8097867.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841831
PEPMASS=359.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM849851 Nitrendipin|Nitrendipine|5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC
INCHI=InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
INCHIAUX=PVHUJELLJLJGLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841831
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841831
SCANS=470
82.004402	266574.59375
92.025299	2211451.25
93.033096	14976.200195
95.012497	553058.1875
108.020599	1068780.0
122.0242	6017933.0
123.008202	38432.199219
134.060898	14733.599609
136.040207	13052.5
140.035202	89048.101562
146.060898	12853.799805
149.048294	106599.296875
150.056107	173594.40625
160.076599	62354.300781
162.056305	31649.699219
163.063797	46558.101562
164.071793	156791.0
166.014603	503051.1875
166.087402	62015.300781
177.079498	12859.5
178.087296	117086.601562
192.103104	48198.398438
207.053894	81809.0
208.0616	79673.796875
208.097702	60400.101562
209.047699	36047.5
209.072098	19741.599609
221.036102	17520.900391
221.069702	54058.800781
222.077606	21804.5
223.063995	37711.0
224.071793	1009708.625
236.092896	2174019.25
237.0672	58279.898438
239.0466	86192.101562
242.082504	16990.5
251.058807	58971.101562
253.061707	52180.199219
254.070007	21729.5
264.053986	12739.900391
265.074707	64920.898438
268.061493	415995.0
279.090088	49027.601562
281.05661	14558.5
282.077301	138512.59375
283.036407	16445.0
283.084198	14360.799805
295.07251	179952.796875
296.092499	42369.898438
298.059387	183275.796875
299.0672	12016.400391
309.087891	177632.203125
312.075195	162348.796875
313.083099	463234.90625
327.098602	521794.3125
359.125	11976630.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841832
PEPMASS=669.422
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM849951 Monensin [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC[C@]1(CC[C@@H](O1)[C@@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@H](O2)[C@H](C)[C@H](OC)[C@@H](C)C(O)=O)O1)[C@H]1O[C@@H](C[C@H]1C)[C@H]1O[C@@](O)(CO)[C@H](C)C[C@@H]1C
INCHI=InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20+,21+,22+,23+,24+,25-,26-,27+,28-,29-,30-,31-,33+,34-,35+,36-/m0/s1
INCHIAUX=GAOZTHIDHYLHMS-GDMSFIFLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841832
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841832
SCANS=471
135.081696	4018.899902
137.097	25494.199219
153.092194	9603.599609
194.304001	4055.5
276.241699	3781.600098
318.017395	4166.600098
507.153107	4322.600098
637.393799	27241.0
669.421875	515574.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841833
PEPMASS=331.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM850104 Furosemide|4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841833
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841833
SCANS=472
53.038799	50807.0
81.033501	1285076.0
96.044502	9490.599609
98.9842	24247.099609
115.947998	4454.399902
134.096802	4272.799805
185.9953	6709.600098
203.013306	5075.799805
205.010101	33541.101562
222.012802	7048.200195
231.997498	4857.299805
233.005005	3817.199951
237.000305	8124.899902
244.978394	4716.299805
256.994598	4610.700195
262.988892	24387.0
284.991394	7962.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841834
PEPMASS=329.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM850151 Furosemide|4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841834
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841834
SCANS=473
79.017197	28674.699219
94.028297	8015.899902
116.049698	6620.399902
126.011101	400007.0
140.998398	4598.700195
141.045898	4144.299805
142.066101	7382.100098
144.046005	4071.600098
146.060898	5260.100098
156.069199	15656.099609
157.053207	16119.400391
157.076996	15066.799805
158.048401	3322.899902
167.061295	13362.900391
169.007904	18681.5
169.053101	5694.299805
170.0616	29198.300781
172.040405	4792.600098
173.072205	5430.799805
178.042694	8558.099609
179.037506	4613.799805
184.064697	3798.5
185.048492	4760.399902
185.071793	49455.699219
187.958298	5016.5
189.974106	3992.899902
201.066696	5064.0
203.975693	3497.0
204.984299	2139452.75
206.037704	178034.90625
221.048599	5337.200195
228.984299	14190.799805
243.000198	8035.0
249.033798	54606.300781
257.015991	7553.899902
267.000305	19020.699219
269.986694	6697.5
285.01059	1920764.375
329.000397	1697546.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841835
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM850201 Primidone|5-ethyl-5-phenyl-1,3-diazinane-4,6-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC1(C(=O)NCNC1=O)c1ccccc1
INCHI=InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIAUX=DQMZLTXERSFNPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841835
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841835
SCANS=474
91.054199	2088566.75
95.049103	18712.5
105.069801	6444.200195
106.065102	717342.1875
115.054398	15166.0
117.069901	551982.125
119.085503	1576698.75
131.085495	41418.300781
133.0522	6532.600098
134.096405	179938.703125
144.080994	12535.400391
145.064804	103040.0
146.096497	25588.300781
147.067795	4953.5
162.091293	4152589.0
174.0914	192536.796875
176.106903	20334.199219
201.102402	4894.799805
208.097	42453.398438
219.112793	654986.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841836
PEPMASS=279.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM850301 Sulfamethazine|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
INCHI=InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIAUX=ASWVTGNCAZCNNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841836
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841836
SCANS=475
54.0341	60651.398438
65.038696	702774.6875
68.0495	634297.875
78.033798	63244.398438
79.017899	112779.898438
80.0494	156188.203125
81.044701	451359.0
82.065102	79269.796875
92.0494	6501209.5
93.057297	266426.6875
94.065102	239346.40625
95.060303	928870.8125
96.044296	67546.703125
105.044701	60014.0
107.060303	63696.5
108.044403	8125339.5
110.059998	617101.8125
120.055496	93994.0
122.071198	1441420.125
123.079002	272806.1875
124.086899	12426373.0
125.0709	203636.40625
149.0233	93988.101562
156.0112	7999644.5
174.021896	266479.8125
186.033096	1047196.625
196.086899	68692.796875
204.043701	14633335.0
205.049698	67491.0
213.113403	1825904.0
215.129196	50205.5
218.059601	82449.703125
279.091003	27655294.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841837
PEPMASS=471.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM850501 7-Hydroxymethotrexat|7-Hydroxy Methotrexate|2-[[4-[(2,4-diamino-7-oxo-8H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CC1=Nc2c(N)nc(N)nc2NC1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
INCHI=InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)
INCHIAUX=HODZDDDNGRLGSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841837
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841837
SCANS=476
106.040001	126139.898438
118.065102	28713.099609
121.050797	129532.703125
122.046204	10910.200195
134.059998	599815.6875
146.059998	14797.299805
148.061707	1839042.875
149.045898	45794.199219
158.059998	14150.700195
163.072601	168617.0
165.052002	13585.200195
174.041	13227.799805
186.055298	14259.0
191.067596	10404274.0
210.077805	11672.400391
254.103607	12694.200195
265.083191	54523.398438
268.13031	16437.300781
279.098999	16306.099609
280.094086	210112.59375
281.102112	71521.101562
282.098389	15074.400391
293.077606	10975.5
296.125702	59391.300781
298.141296	159704.796875
324.120514	5532983.5
471.174591	12853.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841838
PEPMASS=469.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM850551 7-Hydroxymethotrexat|7-Hydroxy Methotrexate|2-[[4-[(2,4-diamino-7-oxo-8H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(CC1=Nc2c(N)nc(N)nc2NC1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
INCHI=InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)
INCHIAUX=HODZDDDNGRLGSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841838
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841838
SCANS=477
120.044998	5867.799805
146.047195	14992.5
147.031403	17819.099609
149.047607	3661.100098
149.072403	5037.200195
150.055893	21065.400391
161.072205	13155.099609
162.042297	7473.200195
189.053207	44026.5
190.060898	44587.800781
191.068298	3235.600098
191.119003	5552.600098
234.1017	10506.900391
235.109299	16770.599609
237.083893	3342.300049
278.09259	3472.699951
279.098785	21487.599609
340.116486	62113.101562
425.169403	17423.199219
451.148285	5599.5
456.161713	3915.0
469.158997	190631.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841839
PEPMASS=382.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM850803 Azelastine|4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1CCCC(CC1)N1N=C(Cc2ccc(Cl)cc2)c2ccccc2C1=O
INCHI=InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
INCHIAUX=MBUVEWMHONZEQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841839
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841839
SCANS=478
55.054401	515193.3125
58.0653	39573348.0
69.07	1148930.875
70.065201	2769030.0
79.054298	3803807.0
81.069901	11610097.0
82.065102	466496.09375
84.080803	9662398.0
110.096397	996106.875
112.112099	295460352.0
125.015198	1041209.1875
159.055298	2065560.5
271.063202	6192715.0
309.078705	806144.625
351.126099	3332576.5
382.168091	274929120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841840
PEPMASS=298.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM850903 Duloxetine|(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
INCHI=InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
INCHIAUX=ZEUITGRIYCTCEM-KRWDZBQOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841840
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841840
SCANS=479
97.010696	208272.203125
123.026299	640954.5
124.034103	275407.1875
129.069794	198772.59375
154.068695	580497.125
155.0858	349246.09375
157.064896	662022.8125
165.069595	77542.203125
183.080505	921504.875
239.052399	96508.601562
267.083588	409957.40625
298.12619	5150466.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841841
PEPMASS=494.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM851101 Glibenclamide|Glyburide|5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841841
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841841
SCANS=480
53.038799	38327.398438
55.054401	82024.398438
77.038696	79265.398438
79.054298	29735.800781
83.085602	229041.796875
91.054199	141295.296875
95.049103	115103.5
100.112099	944146.375
103.054199	512128.40625
105.069901	449198.8125
107.049103	302940.6875
113.015198	226906.40625
119.049202	397442.09375
120.057098	40454.199219
121.064796	212167.296875
125.986603	206452.09375
129.010101	82817.101562
131.060394	473611.3125
134.036102	129398.796875
134.096405	234689.796875
138.022995	97850.601562
139.0056	155202.5
139.030899	30897.800781
141.010101	114515.796875
153.981506	32821.601562
154.9897	91595.601562
165.070007	40054.898438
166.026001	34019.699219
166.032303	36489.601562
167.016098	548787.8125
168.020996	207521.203125
169.005096	27879938.0
171.992096	93613.601562
195.080505	109820.703125
196.088501	36296.601562
198.031998	405757.1875
208.088303	124073.296875
209.096207	88054.601562
210.103806	282312.09375
217.041107	65797.398438
224.082901	66871.203125
244.052597	83806.898438
245.036102	66424.601562
245.073502	93256.796875
245.998703	71274.398438
259.052094	1250251.375
262.062988	313586.40625
271.052185	28346.199219
288.078613	587376.1875
303.065613	38598.300781
304.073608	2927882.25
352.041595	137838.296875
369.067291	18364930.0
370.051086	140984.296875
395.046509	1174510.0
494.152191	231787.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841842
PEPMASS=492.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM851151 Glibenclamide|Glyburide|5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841842
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841842
SCANS=481
116.013397	82553.101562
126.9953	1402737.625
132.081604	21460.199219
151.990906	356289.5
154.009399	108646.203125
169.020493	34796.898438
170.001404	6349830.0
182.001404	32426.900391
184.043793	69679.898438
194.015701	8331.200195
196.007507	19522.300781
196.0439	48415.800781
207.023499	19297.199219
224.049805	170826.796875
225.033905	53362.0
250.029404	16994.099609
273.05719	7002.600098
367.052307	1327783.0
378.032104	300405.5
460.110413	314371.3125
492.136505	3468285.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841843
PEPMASS=491.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM851202 Glimepiride|4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)
INCHIAUX=WIGIZIANZCJQQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841843
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841843
SCANS=482
53.038799	71720.101562
55.054401	680690.625
70.0653	154143.703125
77.038696	105520.5
79.054199	191155.59375
81.069901	832467.5
83.085602	300088.59375
91.054199	102829.796875
93.057297	52086.601562
95.049202	187470.0
96.044403	89785.203125
96.080803	106988.703125
97.052299	134227.0
97.101196	332883.59375
98.060097	342816.59375
98.096497	252973.59375
103.054199	1006803.8125
108.080803	505494.5
109.064796	1245743.0
110.059898	40341.0
114.1278	521183.09375
118.065201	419786.8125
119.049301	88686.203125
120.056999	36219.800781
120.080902	92767.0
121.064903	741742.8125
124.075699	1520648.0
126.0914	27720652.0
131.060394	1241664.125
151.021103	180300.40625
151.086502	174644.5
152.070496	561079.1875
160.076004	32817.898438
167.016205	2192483.75
168.065399	43274.601562
170.081207	2110500.75
174.066299	595129.6875
179.081696	192877.203125
181.097198	2622148.0
184.042801	114195.5
184.097107	138046.90625
192.011902	81119.601562
210.022095	431630.8125
228.032394	103920.203125
229.064606	109948.398438
242.048798	46707.800781
243.148407	28286.599609
246.042999	90515.5
260.058594	41866.5
271.144104	118123.5
287.139191	132561.0
292.099304	178467.90625
335.10611	1341148.875
352.13269	22406742.0
353.118011	36175.601562
353.139008	38491.800781
378.112	638606.0
491.233307	179109.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841844
PEPMASS=489.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM851253 Glimepiride|4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)
INCHIAUX=WIGIZIANZCJQQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841844
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841844
SCANS=483
109.0522	19598.900391
124.076302	319966.8125
169.020203	78054.898438
182.028107	68819.398438
210.023407	53081.300781
225.033997	11085623.0
350.118103	890379.375
364.133911	1577579.5
376.09729	376753.5
489.217896	4548596.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841845
PEPMASS=411.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM851301 Risperidone|3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=C(CCN2CCC(CC2)c2noc3cc(F)ccc23)C(=O)N2CCCCC2=N1
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841845
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841845
SCANS=484
67.054298	264661.3125
69.033501	1351761.5
82.065102	1491235.375
107.0728	226501.703125
110.059998	3720044.25
148.112	613605.625
150.078796	216886.09375
163.0867	623507.0
163.122894	992431.8125
191.117798	192843184.0
411.219086	88021760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841846
PEPMASS=552.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM851503 Bosentan|4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=CC=C1OC1=C(OCCO)N=C(N=C1NS(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=NC=CC=N1
INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841846
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841846
SCANS=485
51.023201	78166.898438
52.018398	197292.796875
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78.046402	225511.90625
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80.036903	2713577.5
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104.0494	82018.601562
105.044701	524197.59375
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105.069901	2363605.5
106.039902	14188219.0
107.047798	556412.5
108.056999	2560366.0
109.0522	961323.8125
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112.026703	500819.09375
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118.041397	93879.796875
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118.077698	97201.203125
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119.060402	596060.0
120.044403	1736203.125
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121.064796	1304430.875
122.058701	4748789.5
123.043999	2770651.25
123.066498	7595768.5
124.050499	4496932.0
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131.060394	445470.0
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143.036194	99454.203125
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202.072296	74138408.0
203.056305	1740699.625
203.080002	3496128.75
204.051605	753181.625
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204.087494	104616.203125
205.059006	718271.8125
220.074005	286505.8125
221.081802	264237.09375
224.092697	611534.5
225.076797	231355.296875
232.082993	75762.0
236.093002	193220.90625
237.077103	76585.101562
237.101105	641577.875
238.085098	84899.796875
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241.089096	1358994.125
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249.077103	89805.203125
251.093094	190894.296875
252.087997	799334.1875
254.103806	255845.703125
255.111496	1319630.875
264.088013	1506872.5
265.095795	248585.09375
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276.065186	404169.59375
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280.082886	35048672.0
282.098602	278184.6875
283.106506	669586.125
292.083008	673560.875
293.090393	599543.625
294.098511	2293824.0
306.098602	107477.296875
310.093597	855718.875
311.101288	8212976.5
312.109009	949415.875
324.109192	1119602.125
338.124786	289113.90625
400.144714	370725.90625
508.165588	2845298.5
552.191406	63008944.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841847
PEPMASS=550.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM851552 Bosentan|4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC=CC=C1OC1=C(OCCO)N=C(N=C1NS(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=NC=CC=N1
INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841847
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841847
SCANS=486
108.020699	32355.300781
118.029099	111113.703125
119.035599	14574.700195
132.0327	32080.300781
134.024597	76771.898438
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203.045898	13720.099609
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248.057404	33073.699219
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250.073593	21891.099609
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276.052795	20540.400391
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306.135895	14593.400391
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322.094788	59495.101562
334.131012	25500.0
338.089996	38024.300781
370.098694	16714.400391
396.113892	14122.299805
398.09259	13341.599609
413.186188	16692.900391
440.172791	18764.5
458.094513	23584.5
474.124695	83926.796875
506.150909	53955.101562
550.176575	7760621.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841848
PEPMASS=382.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM851602 Celecoxib|4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
INCHI=InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
INCHIAUX=RZEKVGVHFLEQIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841848
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841848
SCANS=487
65.038696	95899.5
79.980103	426149.1875
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105.069901	122449.601562
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342.070892	860683.625
362.076996	14087704.0
365.056702	105980.796875
382.083191	82316456.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841849
PEPMASS=380.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM851653 Celecoxib|4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
INCHI=InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
INCHIAUX=RZEKVGVHFLEQIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841849
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841849
SCANS=488
87.998901	145636.203125
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315.098114	55059.5
316.106689	2978484.75
317.090607	88583.203125
380.068695	13105456.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841850
PEPMASS=426.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM851701 Domperidone|6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=C3C=CC=C4)CC1)C(=O)N2
INCHI=InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
INCHIAUX=FGXWKSZFVQUSTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841850
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841850
SCANS=489
84.080803	437713.09375
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256.144714	184081.703125
258.160095	377544.5
292.12149	227619.5
426.169098	65904464.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841851
PEPMASS=424.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM851751 Domperidone|6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=C3C=CC=C4)CC1)C(=O)N2
INCHI=InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
INCHIAUX=FGXWKSZFVQUSTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841851
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841851
SCANS=490
131.024994	4334.600098
133.040497	18253.800781
165.994003	16740.599609
167.001694	141702.296875
190.098694	4100.200195
250.075195	7355.5
424.154907	230293.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841852
PEPMASS=316.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM851803 Efavirenz|(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
INCHI=InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
INCHIAUX=XPOQHMRABVBWPR-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841852
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841852
SCANS=491
50.015301	24999.900391
51.023201	273264.6875
53.038799	7054372.5
81.0336	94038.5
138.027695	35087.0
141.069901	24860.199219
142.077606	39657.300781
151.018402	274284.0
154.065002	93490.898438
164.026093	247430.296875
166.065094	238779.703125
167.072998	1575250.625
168.080795	8447915.0
170.052704	90388.398438
174.010406	92635.296875
175.018402	196438.296875
177.057007	38560.601562
182.0168	80197.898438
182.033798	35482.398438
183.995697	32332.900391
184.996307	25269.599609
185.0448	432550.6875
185.063705	114402.5
188.026199	1466490.75
189.038406	622866.625
192.001297	167295.5
195.048004	144660.703125
196.056107	86784.703125
197.063705	461447.5
198.052505	94314.0
198.071106	91800.0
200.007294	243081.703125
200.026306	45456.699219
201.033997	1904754.25
202.041702	1829404.0
203.049698	2723566.25
204.001495	37526.199219
206.016495	50179.199219
206.041199	98447.296875
208.037506	30283.099609
209.044601	286308.8125
210.011505	98926.601562
212.007294	811677.375
212.0168	43962.5
214.046402	29227.099609
215.054199	473209.8125
216.036804	43460.601562
216.061996	806276.8125
217.069901	1091323.25
218.036697	36102.800781
219.024704	185275.0
220.013596	1092442.875
220.032196	89186.898438
222.052597	1966509.5
223.042603	52004.898438
224.007294	4918920.0
226.0233	24032.400391
228.021301	54726.300781
229.029007	298418.0
230.016907	512667.5
230.035599	26390.400391
231.024994	29329.5
232.013794	5543670.0
232.032104	3025969.25
235.060303	567256.125
236.068298	1649777.375
237.015305	685550.875
237.076096	3741606.5
239.030807	126745.796875
243.048996	43403.898438
244.013702	11550640.0
247.039703	106672.5
248.026901	94444.601562
250.023102	2194329.0
251.030502	28542.5
252.038696	1891144.0
256.013214	97196.796875
257.021088	312910.6875
258.011414	149734.09375
263.055206	169994.40625
270.029114	806765.1875
272.044891	4261467.5
276.022614	93703.101562
278.018005	1080645.375
296.028809	125060.203125
298.024292	846576.875
316.034912	3849261.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841853
PEPMASS=314.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM851853 Efavirenz|(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
INCHI=InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
INCHIAUX=XPOQHMRABVBWPR-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841853
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841853
SCANS=492
111.005501	15398.400391
126.011299	4401.899902
151.990906	19923.800781
161.022095	21676.5
164.050903	3475.600098
198.011597	11966.700195
200.027298	62699.699219
202.006393	19439.699219
203.985794	6347.100098
206.022598	4655.600098
208.040497	28549.5
210.011795	16338.200195
214.047394	29825.199219
215.013901	5059.0
216.022293	54731.101562
218.001205	3849.899902
221.992996	45429.0
224.972107	2806.399902
226.0065	23262.800781
230.018005	116621.0
232.986496	3207.300049
241.9991	214054.59375
244.017197	335390.8125
245.994202	3602.300049
246.013107	6904.700195
247.973801	5661.0
250.0242	107118.203125
254.001404	15952.900391
270.029907	27950.599609
272.012512	4190.600098
274.007385	22269.699219
294.014099	4768.5
296.009613	20493.900391
314.020294	1089473.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841854
PEPMASS=319.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM851903 Fluvoxamine|2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COCCCC\C(=N/OCCN)C1=CC=C(C=C1)C(F)(F)F
INCHI=InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+
INCHIAUX=CJOFXWAVKWHTFT-XSFVSMFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841854
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841854
SCANS=493
53.002399	641755.375
53.038799	1559603.75
55.054401	6106553.5
56.025799	1539743.75
57.070099	3167426.75
60.044498	804330.125
62.0602	6908822.5
71.049202	227681200.0
87.080399	23275036.0
114.091301	312861.09375
130.065094	1446010.5
131.072998	3268490.25
159.041595	687112.3125
165.051193	254526.0
171.041306	278464.3125
172.036804	3067561.75
174.052902	291890.0
180.061905	2915341.75
183.042007	642061.125
185.057297	834817.625
191.066101	243809.703125
198.052597	1502341.75
199.060394	260637.703125
199.072906	612328.5
200.068207	22144766.0
209.057098	620809.875
211.059998	617588.1875
212.068298	560689.625
214.083893	309403.59375
224.068298	848013.375
226.083801	12909246.0
227.0914	623097.5
228.099396	11472534.0
240.098999	359298.6875
242.079407	232170.703125
242.091202	961491.1875
244.094406	5230878.0
258.110199	29380400.0
259.118011	15128197.0
260.125793	15149279.0
270.109985	791060.6875
272.126007	264553.8125
276.121002	674308.0
302.136597	2084446.625
319.162903	90218656.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841855
PEPMASS=494.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM852103 Imatinib|4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC(=CC=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
INCHI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
INCHIAUX=KTUFNOKKBVMGRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841855
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841855
SCANS=494
56.049702	540922.375
58.0653	1124831.25
70.065201	1538004.25
72.080803	186801.40625
78.033798	27272.5
80.0495	31752.099609
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83.060402	101009.398438
84.068199	260391.703125
90.046402	57149.800781
91.054199	231492.90625
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95.049202	19642.699219
97.075996	714515.1875
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100.099503	262801.8125
101.1073	34235.0
104.0495	227599.90625
105.033501	203631.40625
105.044701	172039.203125
109.075996	169309.203125
111.091698	783105.6875
112.099602	180442.0
115.0541	18665.699219
117.057297	18551.0
118.041298	215762.796875
119.049103	1171808.25
121.075996	313587.5
131.0495	126168.898438
131.060394	1108178.875
132.044403	102199.296875
132.068207	299323.40625
132.080597	58122.398438
135.091599	115308.898438
146.071198	36546.800781
146.096405	27785.199219
158.060196	219387.703125
158.071503	28956.699219
160.0755	117435.703125
162.091095	30264.5
167.085098	21585.400391
173.082306	130261.0
174.066193	72642.296875
174.091202	233692.296875
174.114899	20449.300781
179.085495	72914.398438
185.082306	85138.398438
189.138702	765123.125
194.096497	605958.625
195.104507	57470.300781
196.099197	24803.199219
204.080902	130085.203125
206.084	412856.1875
207.067795	89378.398438
210.091507	20150.599609
210.115295	24455.599609
217.133606	2995585.75
219.091705	165845.40625
220.0755	71060.898438
220.099701	65901.101562
221.107407	697535.125
222.091293	4207845.0
223.099106	820831.875
224.094894	32772.601562
232.063202	28121.900391
237.102203	83933.101562
237.126495	22986.300781
238.110107	698320.125
239.117706	33933.898438
246.102402	25221.900391
247.086594	2527518.5
248.094406	67685.796875
249.0896	70679.296875
249.102295	89542.296875
259.098297	126238.0
260.105408	73924.296875
261.1008	35191.898438
261.113586	86170.0
262.133789	26623.599609
263.105591	25569.800781
263.117889	269252.1875
264.11319	1842332.875
265.097198	1256361.0
272.118286	28531.400391
273.102295	71013.898438
274.097198	238411.09375
275.105194	37283.398438
276.124695	103384.601562
277.107391	22894.0
288.112305	25452.199219
290.128906	874975.625
348.136597	19567.199219
349.145203	81262.0
350.129211	97241.0
351.126495	254364.203125
351.161987	451540.90625
361.13269	131330.59375
363.124695	35755.800781
364.119812	38344.398438
364.156403	80613.203125
365.163208	31247.199219
366.171295	420694.8125
367.155396	33072.800781
374.140808	27025.599609
375.146698	19512.5
376.155914	554255.3125
377.139801	730750.3125
378.13501	2587342.25
379.142792	1602254.375
393.158508	22788.900391
394.166412	16375561.0
396.181396	69370.101562
397.188202	28618.900391
476.256714	387313.6875
494.26651	18027274.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841856
PEPMASS=775.679
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM852253 L-Thyroxine|DL-Thyroxine|2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)
INCHIAUX=XUIIKFGFIJCVMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841856
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841856
SCANS=495
126.904701	253175.296875
483.762909	5174.0
603.779785	5848.899902
775.678894	5914.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841857
PEPMASS=430.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM852303 Mebeverine|4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCN(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)C(C)CC1=CC=C(OC)C=C1
INCHI=InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3
INCHIAUX=VYVKHNNGDFVQGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841857
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841857
SCANS=496
65.038696	292823.40625
77.038696	251208.0
78.046501	745369.8125
91.054199	9718254.0
93.069801	4784482.0
94.041199	577270.625
95.049103	315385.3125
100.112099	8238961.5
106.0411	506526.1875
107.049103	818360.125
108.057098	1008132.3125
109.064697	4481720.0
115.0541	644635.875
117.069901	1723243.25
119.060402	760429.375
121.064796	248058304.0
134.072693	1562762.75
149.0961	218710992.0
165.054596	6913674.0
248.200699	333305.09375
430.259003	190326944.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841858
PEPMASS=294.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM852501 Ondansetron [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1C2=C(C3=C1C=CC=C3)C(=O)C(CN1C=CN=C1C)CC2
INCHI=InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
INCHIAUX=FELGMEQIXOGIFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841858
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841858
SCANS=497
83.060402	1020073.875
143.072906	280084.59375
143.085602	508041.1875
154.065002	178942.90625
155.073105	256129.5
167.072998	1104628.0
168.080795	453624.59375
169.088593	2962864.0
170.096405	75139992.0
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182.096497	3769175.75
183.104095	189532.296875
184.112106	51024328.0
212.106903	21813242.0
294.160004	137951072.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841859
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM852602 Pioglitazone|5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC1=CC=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)N=C1
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841859
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841859
SCANS=498
79.054199	1218887.375
91.054298	401897.1875
93.057198	529476.8125
95.049103	342237.90625
96.044403	385522.59375
104.0494	615010.6875
106.065102	3635706.5
107.072899	573331.8125
108.080803	398782.59375
118.065102	879593.625
119.072899	36842424.0
120.080704	5097342.0
121.0886	3021703.25
124.075699	1547714.25
134.096405	258904096.0
135.104202	37399124.0
167.094101	904712.375
240.138306	1681686.25
241.146103	1776827.75
286.12561	929935.1875
357.126709	256018432.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841860
PEPMASS=355.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM852651 Pioglitazone|5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC1=CC=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)N=C1
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841860
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841860
SCANS=499
119.0494	5245.100098
150.014496	59115.199219
178.009506	6098.399902
234.994995	3503.5
284.111511	4140.299805
312.106293	58914.199219
355.112213	1814529.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841861
PEPMASS=487.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM852853 Vardenafil [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(CC)CC1
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841861
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841861
SCANS=500
132.032593	4499.899902
133.040405	3224.199951
135.019501	3481.5
137.154205	2955.699951
160.1987	3490.800049
163.014801	4059.600098
164.022903	15057.099609
204.0242	3100.199951
229.073395	6416.600098
282.112305	144251.90625
285.099396	146918.40625
286.107208	15113.5
288.085999	5183.299805
310.143188	4304.200195
459.18219	251811.296875
487.213196	366893.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841862
PEPMASS=413.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM852903 Ziprasidone|5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=ClC1=CC2=C(CC(=O)N2)C=C1CCN1CCN(CC1)C1=NSC2=C1C=CC=C2
INCHI=InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
INCHIAUX=MVWVFYHBGMAFLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841862
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841862
SCANS=501
103.0541	236738.0
109.010498	101514.703125
130.065094	1262934.25
131.072998	1574049.625
136.0215	580372.1875
139.030899	309869.5
150.037399	278409.6875
151.031296	313326.90625
158.060104	1365240.375
159.067902	12369083.0
166.041794	9942154.0
177.048096	10394158.0
194.036804	65251332.0
201.102097	126967.5
203.063904	451811.40625
205.079498	700959.125
217.067093	163217.5
220.090393	2086562.75
232.090302	418099.09375
237.078903	772085.1875
411.104004	278927.40625
413.119904	55263604.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841863
PEPMASS=322.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM853101 Clopidogrel|methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC(=O)C(N1CCc2sccc2C1)c1ccccc1Cl
INCHI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3
INCHIAUX=GKTWGGQPFAXNFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841863
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841863
SCANS=502
91.054199	1224158.875
105.033401	742217.0
111.026199	1660067.75
123.026199	307239.8125
125.015198	19793064.0
125.041603	1011235.875
138.037399	724965.8125
139.044998	922079.5
148.051895	566866.8125
152.026093	59985092.0
154.041794	5549820.5
155.025803	70739920.0
183.020798	43090784.0
184.052399	130980240.0
201.031204	836406.125
212.047302	140817360.0
262.045593	958390.5
322.066406	192698160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841864
PEPMASS=294.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM853202 Anastrozole|2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N
INCHI=InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
INCHIAUX=YBBLVLTVTVSKRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841864
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841864
SCANS=503
115.054298	601274.625
129.069794	1310302.875
130.077698	4809535.0
131.085495	2306594.75
142.065094	3225145.0
156.080994	829387.8125
156.093399	598066.1875
157.088699	6652646.5
158.096405	1020814.625
168.080704	919586.8125
170.096207	855826.8125
171.116806	1058017.625
183.104095	978225.8125
195.091599	1477205.125
198.127701	5704125.5
209.107101	2893781.25
210.115097	16163560.0
225.138596	464125088.0
261.159485	488138.8125
267.15979	1046704.0
294.171387	215725808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841865
PEPMASS=262.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM853301 Flumequine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O
INCHI=InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)
INCHIAUX=DPSPPJIUMHPXMA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841865
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841865
SCANS=504
174.035202	184040.203125
176.087204	332818.6875
202.029694	5531448.0
216.082306	133997.296875
220.040405	6893153.5
234.056107	469934.6875
238.050903	2169852.0
244.076797	36274840.0
252.066498	461970.59375
262.087402	128246720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841866
PEPMASS=296.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM853401 Mebendazole|methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c1ccccc1
INCHI=InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)
INCHIAUX=OPXLLQIJSORQAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841866
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841866
SCANS=505
53.038799	1667590.25
77.038597	3832538.75
95.049103	6242958.0
105.033501	74664888.0
159.043198	638409.6875
160.050705	690408.625
186.0298	4815780.5
186.041107	516576.8125
208.087006	619761.125
236.081604	1107650.875
237.089996	501991.1875
264.076813	452767616.0
296.102997	319187808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841867
PEPMASS=294.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM853455 Mebendazole|methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c1ccccc1
INCHI=InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)
INCHIAUX=OPXLLQIJSORQAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841867
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841867
SCANS=506
157.028107	12791.400391
262.062286	784133.375
294.088593	41202.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841868
PEPMASS=266.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM853502 Albendazole|methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
INCHI=InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
INCHIAUX=HXHWSAZORRCQMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841868
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841868
SCANS=507
159.042603	5237624.0
160.050293	353550.59375
164.027893	353486.5
179.051193	175751.09375
190.006699	339209.8125
191.014603	23941056.0
192.0224	23605722.0
205.030594	240850.203125
223.040604	888267.6875
234.069397	157311888.0
266.095703	113499800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841870
PEPMASS=474.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM853603 Raloxifene|[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841870
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841870
SCANS=509
55.054401	2323965.75
56.049702	5034254.5
58.0653	3781474.5
67.054298	571771.1875
69.069901	9864321.0
70.065201	2597144.5
82.065102	489665.59375
83.072899	235994.0
83.085503	391927.6875
84.080803	42880396.0
85.0886	16116133.0
86.096397	1453194.5
97.0886	425535.59375
98.096397	925633.875
103.017899	634829.5
110.096397	1661376.125
112.112099	85918888.0
121.028503	151270.5
147.044006	3575008.5
197.059692	1669368.625
213.036896	918072.5
241.031494	346276.1875
269.026703	9361827.0
305.062195	128477.796875
317.062195	140292.40625
333.058014	124326.898438
345.058289	529146.6875
361.053314	496175.6875
362.060791	717725.625
389.085297	126820.203125
474.173615	124069936.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841871
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM853653 Raloxifene|[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841871
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841871
SCANS=510
93.033096	48293.0
181.065598	5578.700195
211.022095	60171.300781
212.029999	76390.601562
229.032593	7203.200195
238.009399	5487.200195
239.017197	553816.8125
240.024994	388313.40625
241.032898	276063.59375
253.032898	7677.899902
266.004303	21684.800781
266.04129	4482.399902
267.012299	160805.703125
303.048492	12643.5
305.026886	4077.699951
315.048706	6686.200195
316.055908	17003.099609
331.042694	43646.898438
332.051086	77224.703125
343.043213	56519.199219
350.121796	13139.799805
359.038696	56891.5
360.046204	1347710.0
361.053986	801702.625
374.061493	6620.700195
378.117401	5680.299805
387.069702	15010.400391
472.158813	3798699.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841872
PEPMASS=496.4
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM854101 Orlistat|[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
INCHI=InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
INCHIAUX=AHLBNYSZXLDEJQ-FWEHEUNISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841872
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841872
SCANS=511
55.054501	883554.1875
57.070099	672043.1875
58.0289	68445.203125
67.054298	2258234.5
69.07	4354553.5
71.049301	27346.400391
71.085602	517767.0
72.044502	88286.203125
79.054298	375177.6875
81.069901	3518488.0
83.049202	117258.101562
83.085503	1569496.0
85.064796	37602.5
85.101196	266120.90625
86.096497	1348530.5
91.054199	238393.09375
93.069901	483670.90625
95.085503	4225460.5
97.064903	131858.90625
97.101196	1464032.125
99.080597	27895.800781
105.069901	312262.1875
107.085602	359816.59375
108.004097	24595.199219
109.064796	649222.1875
109.101196	1988245.0
111.116898	614564.1875
113.0961	91016.601562
114.0914	4485701.0
119.085602	220806.5
121.101303	410245.40625
123.080597	132055.296875
123.116798	931217.1875
125.132301	172161.90625
127.111702	25167.900391
132.101898	860162.3125
133.101196	241115.5
135.112396	27122.199219
135.116699	223250.5
137.095993	33283.101562
137.132401	540774.6875
142.086304	1565873.5
147.117004	52564.199219
149.132401	166021.796875
151.148193	340128.3125
160.096893	4819909.0
161.132706	107196.296875
163.148193	101961.101562
165.163696	224557.59375
167.143097	180152.0
175.148407	159592.703125
177.163895	121443.796875
179.143097	731451.3125
179.179504	161174.59375
181.158798	103285.203125
189.164093	217046.0
191.179398	313678.40625
193.158905	193823.796875
193.195206	1087328.375
198.209198	21511.800781
203.179993	96311.101562
205.195297	98011.703125
207.174698	89982.0
207.210907	90013.101562
211.169006	25313.199219
211.205795	154333.203125
217.195007	197558.0
219.210602	38851.0
221.190094	111640.203125
223.120605	21988.0
231.211197	106195.0
235.205704	109108.5
238.070404	23448.5
241.006195	24943.400391
245.226105	26906.900391
246.303696	23889.199219
249.221298	34249.398438
291.30481	889534.875
295.262604	27557.099609
301.289307	1262735.5
319.299805	8321038.5
329.075989	24358.900391
337.310303	2874919.5
370.295685	40841.800781
409.216003	23284.900391
447.347107	400010.3125
448.350311	137315.59375
468.403687	38733.5
496.400299	162047.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841873
PEPMASS=311.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM854202 Sulfadimethoxine|4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1
INCHI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIAUX=ZZORFUFYDOWNEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841873
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841873
SCANS=512
56.049599	184713.203125
57.044899	144128.203125
58.0289	155408.796875
65.038597	2852227.25
67.029099	356033.1875
68.0495	2119146.0
72.044502	214161.203125
78.033798	287425.59375
79.017799	325543.59375
80.0494	629734.125
81.0448	127352.203125
82.028702	294499.09375
89.0709	347707.0
92.0494	23718768.0
93.057297	1146715.75
96.044403	184696.703125
99.055298	502557.90625
108.044296	31600920.0
109.052101	181234.59375
110.059998	2438489.5
120.055496	493091.0
124.0504	331992.09375
125.058296	754551.875
126.066101	573711.125
127.050102	2440448.75
140.045502	337943.5
141.053207	1096396.75
154.061005	4017973.25
155.068802	3270263.25
156.011307	35233220.0
156.076706	48945592.0
157.048004	301989.40625
170.055893	213828.5
172.0737	162554.203125
173.058304	4420550.0
201.076599	156892.09375
218.022995	5724092.0
229.072006	172880.0
230.079895	2121862.75
236.0336	283609.40625
245.103302	10231454.0
247.118896	158718.203125
311.080811	110414192.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841874
PEPMASS=309.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM854253 Sulfadimethoxine|4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1
INCHI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIAUX=ZZORFUFYDOWNEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841874
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841874
SCANS=513
67.055397	2738.199951
154.062103	3648.199951
185.013199	3159.5
202.025497	2674.899902
213.078995	3651.0
309.066406	103402.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841875
PEPMASS=197.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM854306 4-Fluorobenzoylpropionic acid|3-(4-Fluorobenzoyl)propionic acid|4-(4-fluorophenyl)-4-oxobutanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CCC(=O)C1=CC=C(F)C=C1
INCHI=InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
INCHIAUX=WUYWHIAAQYQKPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841875
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841875
SCANS=514
55.018002	19618.599609
57.070099	5414.700195
67.054298	28370.400391
69.069901	15261.099609
79.054298	17423.800781
81.069901	41805.300781
83.049202	6607.299805
85.028297	7041.5
85.064796	16656.699219
91.054001	10275.900391
93.069901	25469.300781
95.029297	17577.800781
95.049103	14738.200195
97.064796	35244.199219
99.044098	5380.200195
103.054298	20247.199219
105.069901	22957.400391
109.0448	15527.700195
109.064796	70828.0
111.043999	17253.0
113.039803	6993.700195
113.0597	13666.099609
115.0541	25491.599609
121.044899	67978.203125
121.064598	6686.700195
123.024101	2358520.0
133.0448	277233.3125
135.060501	106094.203125
137.059692	61678.601562
151.055405	1574278.5
161.039902	6466.799805
179.050293	4657448.0
197.060303	12795.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841876
PEPMASS=195.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM854355 4-Fluorobenzoylpropionic acid|3-(4-Fluorobenzoyl)propionic acid|4-(4-fluorophenyl)-4-oxobutanoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)CCC(=O)C1=CC=C(F)C=C1
INCHI=InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
INCHIAUX=WUYWHIAAQYQKPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841876
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841876
SCANS=515
149.040695	54730.699219
151.056503	530509.8125
195.046494	4818.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841877
PEPMASS=231.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM854403 Naproxen|2-(6-methoxynaphthalen-2-yl)propanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc2cc(ccc2c1)C(C)C(O)=O
INCHI=InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIAUX=CMWTZPSULFXXJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841877
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841877
SCANS=516
56.049599	46872.800781
115.054001	92062.5
128.061905	54569.601562
129.069794	122921.101562
141.069794	45905.800781
142.077606	121788.601562
143.049194	35895.601562
152.061707	66224.796875
153.069794	935885.5
154.077606	1059100.0
155.085403	807920.8125
156.0569	111661.0
157.064804	95402.398438
158.072601	623676.875
169.064606	157007.90625
170.072495	3471907.75
171.080307	63441.898438
181.076202	74859.296875
184.088196	43948.398438
185.095993	25466526.0
189.102005	117285.703125
201.102295	31823.0
231.101593	1748290.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841878
PEPMASS=189.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM854601 Phenazone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1N(C(=O)C=C1C)c1ccccc1
INCHI=InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIAUX=VEQOALNAAJBPNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841878
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841878
SCANS=517
56.049599	10035814.0
58.0653	9990888.0
65.038696	692325.8125
70.065201	666040.8125
77.038803	736794.125
91.054199	2258591.5
93.033501	480728.6875
95.049202	561619.6875
95.060402	550981.3125
96.044403	918529.5
96.068199	4239101.5
98.060097	1354436.5
103.054199	489267.0
104.0494	7826089.0
105.069801	617727.375
106.065102	3886075.5
111.055298	521068.09375
117.057198	980814.125
117.069901	1775179.5
118.065102	4690403.0
120.080704	4218725.5
130.065094	4729899.5
131.072906	8522978.0
132.080704	3513405.75
133.052002	650907.875
133.075897	1478904.75
134.096405	565758.125
144.080704	7456511.0
145.064697	2935604.75
145.075699	656178.125
146.083801	7700623.5
146.096298	2453160.25
147.091599	10602598.0
148.075806	915947.625
149.070908	629362.5
157.052094	645389.375
158.060104	527551.875
161.1073	7587352.5
172.075607	2272094.5
174.078705	4691593.5
189.102203	414671424.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841880
PEPMASS=362.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM854802 Bezafibrate|2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O
INCHI=InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIAUX=IIBYAHWJQTYFKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841880
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841880
SCANS=519
59.049301	1768813.125
69.033501	1020993.625
75.023102	119585.5
77.038696	188005.09375
86.999603	224197.90625
87.043999	1965699.875
91.0541	1020027.125
93.033401	144951.09375
93.069801	2351575.0
95.049103	332978.3125
103.054199	1194394.5
105.044601	115019.703125
105.069801	248894.40625
107.049004	291682.5
110.999298	335369.8125
119.049103	170932.0
119.085503	730442.5
120.0569	669640.6875
121.064697	39269272.0
129.010101	643324.875
133.064606	495340.40625
133.101105	181805.796875
138.9944	71861808.0
143.085495	166502.40625
146.072495	138325.09375
156.021103	226298.703125
161.095993	8455784.0
171.0802	287140.90625
178.122498	266127.09375
182.036606	280354.3125
189.090897	839554.375
207.101593	1351518.75
276.078491	15753066.0
299.083588	149739.40625
316.109802	27848706.0
326.094086	214107.90625
344.104706	2485956.5
362.115204	20178416.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841881
PEPMASS=360.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM854852 Bezafibrate|2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O
INCHI=InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIAUX=IIBYAHWJQTYFKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841881
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841881
SCANS=520
85.027802	2427748.5
93.033096	14745.0
119.0495	91193.101562
154.0065	4123578.0
162.056	90539.203125
274.063995	10045448.0
360.1008	2546059.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841882
PEPMASS=345.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM854903 Clotrimazole|1-[(2-chlorophenyl)-diphenylmethyl]imidazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
INCHI=InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
INCHIAUX=VNFPBHJOKIVQEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841882
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841882
SCANS=521
77.002403	7317.299805
165.070007	257992.09375
199.030899	36301.300781
231.091797	76213.601562
232.099197	61503.699219
233.107407	32354.199219
241.101395	43626.601562
242.109406	56024.199219
277.078186	438524.40625
345.115387	130847.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841883
PEPMASS=231.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM855001 Propyphenazone|1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)C1=C(C)N(C)N(C1=O)c1ccccc1
INCHI=InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
INCHIAUX=PXWLVJLKJGVOKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841883
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841883
SCANS=522
56.049702	43365136.0
58.0653	3148708.5
70.065201	1154120.0
79.054199	861415.375
81.069901	1691802.375
82.065102	2029922.875
92.0495	1782162.75
94.065102	1441288.625
95.072899	2014571.625
96.080803	3035613.5
97.0886	1932592.625
98.059998	1443935.5
100.112	1263034.625
104.0494	2109430.5
110.096397	4925487.0
112.075699	2015891.125
112.112099	12122599.0
118.065102	4947981.0
120.044502	1708469.5
120.080803	7604625.0
124.0756	4199654.5
130.065201	2040517.625
131.072998	4465228.0
132.080795	1770072.625
133.076004	1173136.625
134.096405	1534965.5
138.091202	2892199.0
144.080795	5967503.5
146.084	3795149.25
146.096405	8501204.0
147.091705	1365944.125
148.075806	1094850.25
148.112	998417.1875
160.099701	2633569.0
161.107407	3564808.5
172.075699	1283760.25
172.112106	2055635.625
188.094299	1523332.5
189.102295	80883856.0
201.102295	22049534.0
203.154205	2187509.5
215.117905	1465775.125
216.125702	5465980.0
231.149307	768800448.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841884
PEPMASS=330.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM855502 Paroxetine|(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
INCHI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
INCHIAUX=AHOUBRCZNHFOSL-YOEHRIQHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841884
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841884
SCANS=523
56.049702	3688312.25
57.057499	1116750.125
58.0653	627647.5
65.038696	345434.0
68.049599	2929305.5
70.065201	66370896.0
71.072998	1081453.5
82.065102	2528930.5
83.072899	809412.5
84.080803	1711537.5
86.059998	1317070.0
93.033401	887751.6875
96.080704	925232.375
97.0886	3262579.0
103.054199	425553.6875
109.028397	913212.1875
109.0448	7033228.0
111.044098	571439.875
123.044098	5344768.0
123.060501	10215194.0
135.0439	461035.1875
135.060394	5620523.0
136.068207	1791674.125
137.076004	1852716.875
138.071396	1308421.875
139.038895	1218478.0
147.060394	1909913.125
148.068207	1108523.375
149.076096	1063411.25
150.071396	1980890.625
151.039001	12758068.0
161.059601	517770.1875
161.076096	3650427.0
163.091705	7654338.5
164.087006	1974734.625
175.091995	974246.8125
176.099594	2058807.0
178.102707	7164174.0
190.102798	934383.875
192.118301	54614168.0
193.126205	2887296.5
208.113495	908573.125
313.123199	1485431.375
330.150085	296110688.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841885
PEPMASS=260.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM855601 Propranolol|1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)NCC(O)COc1cccc2ccccc12
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841885
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841885
SCANS=524
56.049599	20465772.0
58.0653	22003054.0
60.080898	1673418.25
72.080803	29168150.0
74.060097	33197158.0
84.080803	982662.625
86.096397	6347901.5
90.054802	870886.625
98.096397	23301566.0
100.112	4116376.75
115.054199	781236.1875
116.107002	57079620.0
128.062103	401537.59375
129.069794	6134166.5
132.101807	1331209.0
141.069794	4193838.75
143.049103	778749.125
145.064804	3327825.75
153.069901	2909790.0
154.077606	440672.90625
155.085495	18253784.0
157.064804	19837536.0
165.070007	4990664.5
168.057098	1242368.625
171.080307	705314.1875
183.080505	34023636.0
218.117493	5198833.0
242.153595	954762.375
260.16449	270543264.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841886
PEPMASS=455.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM855703 Verapamil|2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841886
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841886
SCANS=525
58.0653	9143284.0
77.038597	341390.8125
79.054298	5278217.5
84.080803	1378273.0
86.096497	902388.1875
91.054199	1538004.75
93.069901	215687.59375
94.065102	646194.1875
95.049202	591065.375
95.085503	209045.09375
96.080803	1985490.375
103.054199	4664744.0
104.061996	885885.875
105.069901	17513616.0
107.049202	1727965.75
107.085602	617059.375
108.0569	265346.6875
108.080704	488976.8125
109.064903	288826.8125
110.096397	642449.875
115.054199	291716.1875
117.07	497082.09375
118.041397	2645004.75
119.049004	1323657.0
120.0569	2492994.5
121.064796	3239256.25
122.072601	1298614.75
122.096397	2825795.5
123.080498	556436.875
124.052101	232450.5
131.048996	1017710.8125
132.057098	526905.375
133.064804	13731011.0
134.072601	8789941.0
135.044098	6062074.5
135.080505	5938570.0
136.051895	657402.875
137.059601	1414653.875
137.096298	455916.8125
138.067703	881370.125
139.075195	1107822.125
146.072601	468146.8125
149.059601	1322859.75
150.067596	62086936.0
151.075394	6995719.0
152.083206	783403.1875
163.075394	241001.296875
164.083099	488031.8125
165.091095	198231856.0
175.0755	215110.703125
176.070801	587130.625
177.091095	5413099.5
187.098999	723425.125
190.086105	671312.125
191.1064	903252.8125
194.117493	295294.40625
202.086395	803006.5
203.094193	608246.375
204.102005	230117.5
212.119598	495607.1875
214.123306	206059.0
217.109894	1149160.5
218.117599	2487156.0
233.154099	505677.8125
243.137802	1219576.0
245.141098	801798.0
260.164612	9708070.0
261.159912	2501508.25
303.206787	32869366.0
455.290588	161114080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841887
PEPMASS=423.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM855853 Pravastatin|(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
INCHI=InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
INCHIAUX=TUZYXOIXSAXUGO-PZAWKZKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841887
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841887
SCANS=526
127.0065	83693.601562
129.003693	1103338.25
141.070999	191674.703125
142.011703	5451.399902
143.0867	28921.199219
146.1521	4604.600098
155.037994	8380.200195
157.035202	145847.90625
157.053894	22546.300781
158.043106	25407.900391
159.050797	562938.0
161.096802	7457.299805
165.070999	11011.900391
171.118195	8677.299805
177.070999	6756.200195
179.086594	545118.375
180.057907	6861.399902
180.0905	32057.599609
187.045898	17112.900391
187.064697	18069.0
193.065704	40915.398438
195.081497	109311.796875
197.097305	6885.600098
199.112793	80919.5
216.081604	4876.5
223.077393	5100.399902
252.007401	4313.299805
267.138885	10852.299805
270.116089	6981.5
272.144714	45091.601562
276.15451	4476.899902
284.130005	6188.0
285.149902	38087.898438
293.066315	37894.101562
299.155212	23294.5
303.160187	1122698.75
321.170685	2132549.0
322.10611	25153.800781
337.128906	110214.0
365.135712	23785.5
387.219299	4921.200195
395.144409	31272.400391
405.226898	11024.400391
423.239014	4073733.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841888
PEPMASS=285.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM856001 Diazepam|7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1
INCHI=InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIAUX=AAOVKJBEBIDNHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841888
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841888
SCANS=527
58.0289	777782.125
91.054199	4248206.5
104.0494	504232.5
105.033501	4522394.5
116.049301	767483.6875
117.057198	1239935.875
118.065002	735858.8125
119.072899	358256.40625
125.015198	629371.3125
140.026001	366065.1875
141.033905	823510.625
143.060196	330037.40625
144.0681	305907.90625
147.067795	1095638.5
150.010605	555004.625
152.026093	635643.125
154.041702	28520484.0
165.069901	336893.6875
167.013199	2543112.75
172.063095	2446509.5
179.036896	2367659.75
180.020996	2142178.5
182.036606	5429814.5
192.080795	403344.09375
193.088501	18969536.0
194.096695	438708.90625
204.080902	566672.125
205.088196	477873.1875
206.083694	432099.1875
207.031906	266425.0
207.0914	679776.625
216.057404	1259041.25
220.099503	358895.59375
221.107193	1823702.75
222.115005	17109246.0
226.041504	629126.8125
227.049393	1657355.25
228.057297	11984853.0
230.072693	713672.625
240.056793	578008.125
241.052597	3497065.0
242.060104	906035.1875
255.068405	1555506.75
256.076294	244593.703125
257.083893	15165392.0
285.078796	215604592.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841889
PEPMASS=255.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM856202 Ketoprofen|2-(3-benzoylphenyl)propanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841889
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841889
SCANS=528
51.022999	207473.40625
53.038799	275312.8125
77.038498	2371316.75
79.054199	146332.203125
81.033501	159933.09375
91.054001	176312.40625
93.069801	514278.40625
94.041199	271444.59375
95.049103	3788985.5
103.0541	2548343.75
105.033401	68080400.0
107.049004	95468.796875
121.064697	899906.8125
131.048996	3147703.25
149.059296	165715.296875
165.069595	254052.203125
166.077393	371677.09375
177.054504	9068017.0
179.085297	73863.898438
181.100906	364251.90625
191.085297	347867.1875
194.072495	6695585.0
209.095901	71452656.0
255.101303	24129352.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841890
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM856255 Ketoprofen|2-(3-benzoylphenyl)propanoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841890
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841890
SCANS=529
161.012604	2780.300049
185.061203	5439.600098
197.060806	348562.40625
209.097397	13307.200195
223.076904	3860.399902
241.087296	6929.399902
253.087204	12481.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841891
PEPMASS=254.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM856302 Sulfamethoxazole|4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
INCHI=InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIAUX=JLKIGFTWXXRPMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841891
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841891
SCANS=530
54.0341	61865.0
55.018002	27570.900391
65.038696	1389862.25
68.0495	1160704.75
69.033501	124020.101562
72.044502	146306.59375
78.033798	193812.296875
79.017799	236780.90625
80.0495	444617.5
92.0494	13215093.0
93.057297	5276393.5
94.065102	792903.8125
95.036499	35468.601562
96.044403	174597.90625
97.039703	33880.0
99.055298	5347773.5
107.060303	1134192.875
108.044403	17184886.0
109.052101	33153.300781
110.059998	1375675.375
119.060303	77337.796875
120.055496	180552.59375
121.075996	139607.296875
131.060303	199390.203125
132.0681	108077.203125
133.063293	95080.5
133.076004	78722.5
143.060303	72498.203125
145.076096	81453.898438
146.071198	1211900.25
147.078995	4256204.5
148.086807	916825.125
156.011307	25397666.0
160.086899	3602029.75
161.001404	349788.3125
161.070801	70432.203125
163.086594	40525.398438
172.086807	61743.601562
173.058395	95803.203125
174.022003	204228.90625
174.078705	34366.300781
176.027603	241352.296875
188.081802	3804517.5
190.097504	1162707.125
194.038193	890155.625
254.059296	27393532.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841892
PEPMASS=232.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM856602 2-(2-(Chlorophenyl)amino)benzaldehyde|2-(2-chloroanilino)benzaldehyde [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=ClC1=CC=CC=C1NC1=CC=CC=C1C=O
INCHI=InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H
INCHIAUX=DAAHPDZFLSFYPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841892
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841892
SCANS=531
168.081406	47719.601562
178.065094	351636.6875
179.0728	308190.40625
180.080704	1288020.0
196.075806	236507.59375
197.084305	153289.59375
213.034805	44048.898438
214.041702	37308196.0
232.052307	1745882.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841893
PEPMASS=275.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM856754 Flutamide|2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
INCHI=InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
INCHIAUX=MKXKFYHWDHIYRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841893
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841893
SCANS=532
134.004593	276103.59375
154.010895	1037084.8125
155.018707	227294.09375
160.037903	6335540.0
161.999695	271378.59375
165.010498	246931.796875
171.013596	270856.3125
173.009399	262329.90625
174.017105	293383.5
175.025101	1421568.625
182.005905	5196417.5
186.017105	2245351.25
190.011795	437243.5
191.019897	284474.0
202.0121	45966640.0
205.022995	23586384.0
206.007004	1512923.125
218.043198	268582.3125
229.072098	2477970.25
232.010101	2816530.5
259.033813	310622.40625
275.065002	189704176.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841894
PEPMASS=296.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM856902 Diclofenac|2-[2-(2,6-dichloroanilino)phenyl]acetic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841894
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841894
SCANS=533
179.072906	104462.296875
180.080597	639834.375
214.041702	38789420.0
215.0495	48646516.0
243.040207	294922.1875
250.018494	25827958.0
278.013397	13993288.0
296.023987	8031105.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841895
PEPMASS=294.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM856951 Diclofenac|2-[2-(2,6-dichloroanilino)phenyl]acetic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841895
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841895
SCANS=534
178.066193	109320.601562
214.042892	497035.1875
250.019608	7675003.0
294.009491	230966.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841896
PEPMASS=242.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM857001 Mefenamic acid|2-(2,3-dimethylanilino)benzoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cc1cccc(Nc2ccccc2C(O)=O)c1C
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841896
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841896
SCANS=535
180.080597	1912380.25
181.088593	842067.1875
208.075607	2243723.25
209.083603	54013548.0
222.091202	1758174.875
223.099503	1152738.625
224.106995	411735424.0
242.117599	38070304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841897
PEPMASS=240.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM857053 Mefenamic acid|2-(2,3-dimethylanilino)benzoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Cc1cccc(Nc2ccccc2C(O)=O)c1C
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841897
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841897
SCANS=536
179.086502	193611.5
180.081802	440750.59375
192.081802	449694.1875
194.097397	319494.8125
196.113098	14886420.0
240.102905	8074073.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841898
PEPMASS=531.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM857403 Ketoconazole|1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
INCHIAUX=XMAYWYJOQHXEEK-ZEQKJWHPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841898
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841898
SCANS=537
54.034	293356.1875
56.049599	462419.40625
58.065201	79120.5
68.037003	320176.8125
69.0448	1505884.5
70.065201	983092.625
71.060402	1319481.75
81.044701	5606036.0
82.052498	18917372.0
83.060303	505117.40625
86.059998	1104729.0
107.049103	222630.203125
107.060402	99666.898438
109.075897	85221.203125
112.075699	6248653.0
113.070702	77607.296875
118.065102	232838.40625
120.044403	889790.8125
120.080803	290841.5
122.059998	928926.8125
127.050102	372430.3125
129.069595	90600.296875
130.065201	218695.59375
131.049194	90654.398438
131.072906	104482.703125
132.080704	384131.6875
133.064697	78196.0
134.059998	758331.375
135.067795	4207889.5
136.075607	1605172.5
144.080795	800137.375
145.064896	122240.796875
145.088699	427633.09375
146.060104	519771.3125
146.096405	1101350.75
148.075607	3114845.75
149.014999	100883.898438
150.022903	240246.5
156.080704	246483.09375
158.096405	344103.8125
158.976303	1516395.125
160.075699	351428.1875
161.083206	87513.796875
162.091095	220050.796875
163.030807	290704.1875
163.123001	352904.0
167.025696	384833.90625
167.081604	2420499.0
169.968506	1066648.5
172.075607	593923.1875
172.112	196399.796875
172.955505	1304343.625
173.083603	91648.0
174.0914	3092602.0
176.094498	122577.0
177.102203	4164105.0
178.110199	891160.3125
179.025696	103174.796875
184.992004	1139638.875
185.963394	2864375.5
186.970993	223593.296875
188.107101	242181.0
189.138306	451444.40625
190.0867	80994.5
192.1017	453307.40625
200.107101	453685.59375
202.966095	316492.5
203.037094	802913.375
204.102097	298129.40625
205.097107	188450.40625
205.133896	113778.5
209.036606	631063.0
215.117996	278118.0
216.101898	1392623.5
216.125595	253222.0
217.133606	3412748.25
218.117706	98869.0
219.112793	3848182.75
220.120605	2695182.0
233.047806	102749.0
233.128693	109662.296875
234.112595	682936.375
235.144196	1343546.75
238.005798	1034484.375
239.013596	211773.09375
244.005295	5630364.5
247.063293	456061.8125
247.144196	118780.703125
255.008606	5494152.0
259.144012	521180.3125
267.008698	2367156.75
268.016296	246214.0
277.154602	118629.5
281.024506	401394.1875
282.032288	763920.8125
311.035004	618653.375
378.065613	371993.6875
420.076508	296021.8125
421.10791	539655.0
446.103088	522241.0
489.145691	7537039.0
531.156311	77386720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841899
PEPMASS=321.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM857701 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841899
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841899
SCANS=538
55.018101	88801.796875
79.054298	78965.601562
81.069901	605455.875
91.054199	394880.09375
95.049103	56789.199219
103.054199	355416.3125
109.064796	189974.703125
127.075302	66512.796875
131.049194	128883.5
135.080399	318123.5
149.059601	83728.703125
159.044006	5136482.0
161.059799	62935.398438
175.075195	130543.101562
177.054596	5049710.0
179.070206	230792.5
191.070206	203221.0
193.0495	116469.296875
195.065201	1887041.625
207.065201	36935408.0
215.106796	252590.296875
219.065399	170266.09375
221.080994	116741.0
223.060196	362807.40625
239.091293	237103.203125
239.106293	110737.703125
241.122299	99881.203125
259.0961	193071.09375
261.112091	191876.5
270.087891	111018.203125
275.127686	3795040.5
285.112091	1255617.875
303.122711	5550576.5
321.133301	17386288.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841900
PEPMASS=319.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM857754 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841900
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841900
SCANS=539
133.065796	16736.599609
135.044998	37740.601562
137.024597	4391.399902
137.060699	15412.400391
147.045105	25730.0
148.052994	25786.599609
149.060898	23394.5
160.052902	14275.700195
161.060806	48927.300781
161.097305	23954.099609
163.0401	21118.900391
163.076599	3566.0
164.048004	21694.0
171.081497	5035.299805
171.118301	4212.600098
173.060898	48840.398438
173.097198	11661.299805
174.068604	6759.899902
177.019394	16334.099609
177.055496	4783.399902
178.027206	16227.0
179.035004	295558.09375
183.081696	13666.400391
186.068207	3210.199951
187.076401	33967.800781
188.084702	6599.200195
189.091904	13926.099609
191.035004	976344.8125
192.042801	272762.8125
193.050797	6297.0
199.1129	49674.800781
200.084503	5482.100098
201.0923	41052.101562
203.035095	82625.5
204.042694	12145.599609
205.050705	403065.1875
206.058701	3188.399902
207.066299	109090.203125
210.069504	3289.899902
215.071396	4830.5
215.108002	61196.101562
217.0504	3662.199951
217.087097	5322.700195
224.032806	52997.398438
225.092102	13241.5
227.071198	5217.600098
228.080002	4645.700195
230.058701	3094.300049
231.066406	52189.0
231.103195	3509.5
232.074493	13077.599609
233.082306	40332.800781
241.087204	11490.200195
243.066605	25103.699219
243.102798	103257.203125
245.082001	104999.796875
258.126587	3248.899902
259.097992	14522.400391
269.081909	58813.800781
275.129089	534425.3125
285.077087	17014.5
287.092499	230221.796875
301.108704	14493.799805
319.118713	3063610.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841901
PEPMASS=204.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM858002 Crotamiton|(E)-N-ethyl-N-(2-methylphenyl)but-2-enamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCN(C(=O)\C=C\C)c1ccccc1C
INCHI=InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+
INCHIAUX=DNTGGZPQPQTDQF-XBXARRHUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841901
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841901
SCANS=540
68.0495	20158196.0
69.0336	171061152.0
71.085602	809422.8125
91.054199	4714855.5
96.080803	23905926.0
97.064796	2612952.25
105.069801	1314359.125
106.065102	7586802.5
107.072899	2831386.75
108.080803	11729935.0
109.064796	1344779.75
116.0495	809602.1875
118.065102	699656.125
121.0886	3983625.25
130.065201	603636.375
134.059998	50070988.0
134.096405	9299407.0
136.112	72889832.0
146.096298	572493.1875
148.112	631848.6875
158.096405	7721439.0
161.083206	767177.625
162.091293	15540649.0
162.127808	1057614.625
176.106903	3201472.5
176.143295	1016816.625
186.127594	1649185.0
204.138306	554218624.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841902
PEPMASS=271.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM858102 10,11-Dihydro-10,11-dihydroxycarbamazepine|Dihydroxycarbazepine|5,6-dihydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC(=O)N1c2ccccc2C(O)C(O)c2ccccc12
INCHI=InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)
INCHIAUX=PRGQOPPDPVELEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841902
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841902
SCANS=541
165.069794	104629.203125
167.072998	479334.8125
179.072601	82567.101562
180.080795	27526884.0
181.088593	783300.125
182.096497	6583053.0
192.080795	189835.203125
193.088699	66613.203125
208.075699	1080071.125
210.091293	14267887.0
236.070602	1108034.125
253.097198	5960241.5
254.081207	12681379.0
255.087204	83641.796875
271.107788	200555.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841903
PEPMASS=389.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM858203 Cetirizine|2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841903
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841903
SCANS=542
58.0653	482628.6875
70.065201	1749261.5
72.080803	26216714.0
84.068199	880442.1875
129.070099	758873.6875
130.073196	476041.0
145.064697	454243.1875
165.069794	34551096.0
166.077698	102401592.0
183.080505	6350329.5
187.107697	4716472.0
193.076096	4023236.0
199.031006	837031.0
201.046494	346288704.0
389.162598	60361964.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841904
PEPMASS=387.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM858253 Cetirizine|2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841904
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841904
SCANS=543
101.023201	26934.800781
185.093307	14336.299805
220.032806	2967.5
327.034088	3270.899902
387.148285	1786317.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841905
PEPMASS=251.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM858353 2-Hydroxycarbamazepine|Oxcarbazepine|5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC(=O)N1c2ccccc2CC(=O)c2ccccc12
INCHI=InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
INCHIAUX=CTRLABGOLIVAIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841905
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841905
SCANS=544
166.066299	90385.296875
180.082001	24489.599609
182.061295	2956.600098
207.069	92818.796875
208.076797	544212.375
251.082703	468184.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841910
PEPMASS=278.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM859203 Amitriptyline|3-(5,6-dihydrodibenzo[2,1-b:2`,1`-f][7]annulen-11-ylidene)-N,N-dimethylpropan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)CCC=C1c2ccccc2CCc2ccccc12
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841910
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841910
SCANS=549
58.0653	14022798.0
65.038696	946708.125
70.065201	2252838.75
79.054298	1859411.625
84.080803	38520632.0
85.0886	2641594.0
91.054199	142794496.0
103.054199	3279537.25
105.069901	123867616.0
115.054199	5264659.0
117.069901	113082968.0
129.069901	16323804.0
141.069794	5957393.0
153.069901	1880796.0
154.077805	853254.3125
155.085495	35839200.0
165.069901	947036.625
178.077698	15124734.0
179.085495	16970586.0
190.077698	1621542.75
191.085495	64567460.0
192.093307	5209769.0
193.101196	8217600.0
203.085495	10316340.0
204.093399	13001776.0
205.101196	31649304.0
207.117004	3735901.75
216.093704	1325483.0
217.101105	2400927.75
218.108994	34982480.0
231.117096	3840089.5
233.132507	130761896.0
278.190399	459286336.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841911
PEPMASS=559.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM859301 Atorvastatin|(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1
INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
INCHIAUX=XUKUURHRXDUEBC-KAYWLYCHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841911
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841911
SCANS=550
53.038799	52011.0
55.054401	137492.296875
57.0336	29261.400391
59.049301	49533.800781
65.038696	38952.800781
71.012901	152745.0
71.049202	97880.796875
77.038597	46675.601562
79.054199	625669.625
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89.0233	170638.203125
91.054298	35724.898438
92.0495	601248.6875
95.049103	196925.5
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101.0597	325379.1875
104.0494	88785.101562
105.07	23067.800781
107.049004	83864.601562
109.044701	116953.398438
115.054298	181164.296875
117.057404	79437.898438
120.044403	536960.5
122.039902	144098.796875
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128.061996	35359.898438
129.070007	179763.40625
132.044296	47545.699219
133.044693	218292.09375
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179.085693	34403.699219
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185.076508	73493.601562
197.0961	26782.099609
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203.085495	172236.90625
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215.085403	27527.099609
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222.084503	30065.900391
223.091705	165303.90625
223.100998	22313.900391
230.096298	356704.6875
233.076096	833550.125
234.084	39110.398438
235.079102	417444.09375
236.087097	90606.296875
237.094696	373723.8125
238.1026	1676439.75
242.096893	24251.800781
248.087097	1078958.0
249.094803	2072166.25
250.102707	21213996.0
251.110001	117564.5
252.118393	670224.625
256.07489	25119.599609
259.092896	69900.203125
261.094696	276979.90625
262.102814	1244493.75
263.110504	86870.796875
264.081909	382204.1875
264.118103	453477.09375
264.13089	24659.699219
274.102386	253440.90625
275.110504	265591.8125
275.122803	30932.400391
276.082886	775685.0
276.118408	8344824.5
277.088501	26037.0
277.126312	415460.5
278.097198	130350.203125
278.134094	174905.0
279.141815	296990.8125
280.149689	613143.1875
287.109497	35306.601562
288.118408	340864.5
289.125793	153545.296875
290.134186	514663.09375
291.142303	23434.400391
292.149597	7249022.5
294.09259	99216.898438
294.128815	126595.796875
294.165314	1051017.0
300.118591	110881.5
301.125793	82074.101562
302.097504	309733.59375
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303.105408	26650.099609
303.141602	145468.203125
304.114105	37189.199219
304.149506	101851.398438
306.128998	642185.8125
308.145386	27263.0
316.11261	21416.300781
316.149414	332678.0
318.128906	319506.3125
318.165314	1210724.25
320.108093	160714.59375
320.144592	779551.5
326.134888	23086.800781
334.123291	43785.699219
334.197205	35643.300781
336.139191	49136.699219
336.175903	300862.3125
342.129395	98883.203125
344.144287	433050.40625
344.181396	84199.898438
346.124512	37512.199219
360.139099	152150.296875
360.212585	40620.601562
361.147491	102249.796875
362.15509	2696239.25
362.187805	202866.796875
369.139893	47611.199219
370.123901	89732.0
378.223694	158388.40625
379.157806	280525.59375
380.16571	3796425.75
380.200592	298596.1875
398.176086	561082.0
402.186401	178836.703125
404.202515	676426.6875
406.144592	92832.203125
406.181885	128191.0
413.201996	91917.398438
422.212708	2452867.75
424.156708	157670.40625
430.182312	174758.0
440.223389	18073622.0
448.192413	439363.3125
466.202698	4588019.0
467.206512	87945.0
541.248474	79389.601562
559.260498	11950396.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841912
PEPMASS=557.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM859351 Atorvastatin|(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1
INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
INCHIAUX=XUKUURHRXDUEBC-KAYWLYCHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841912
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841912
SCANS=551
85.027901	847263.1875
92.049103	99713.296875
262.103699	78150.5
276.119598	32582.400391
278.13501	4727995.5
295.10199	6011.5
342.16629	6083.700195
360.177185	8449.299805
395.155701	5746.299805
397.172089	3136081.0
451.219788	6129.100098
453.198486	697615.5
477.234314	17479.900391
479.213715	129238.101562
495.244293	10194.099609
521.224426	69734.703125
539.235596	36207.398438
557.245728	5229042.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841913
PEPMASS=326.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM859501 Bisoprolol|1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
INCHI=InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
INCHIAUX=VHYCDWMUTMEGQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841913
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841913
SCANS=552
56.049702	14148801.0
58.0653	2198534.0
60.080898	354666.1875
69.07	182228.0
72.080803	16353899.0
74.060097	45846116.0
75.044098	1048314.625
79.054199	495274.1875
84.080803	515991.3125
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91.054199	3755978.25
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100.112198	379223.90625
105.069901	1519084.0
107.049103	6407095.5
116.107002	99026744.0
117.069901	308674.5
119.049103	2510813.25
119.085602	395730.09375
121.064796	1714964.875
129.069901	182983.296875
133.064804	5220720.5
134.059998	347202.59375
137.059692	1070872.125
145.064804	2984298.25
147.080399	4519931.5
162.091293	2764611.0
163.075302	1128105.125
180.101593	174213.90625
204.138397	2501171.75
222.148804	4397176.0
326.232697	165959168.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841914
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM859601 Bupropion|2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841914
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841914
SCANS=553
57.07	4178954.25
103.054199	610705.125
130.065002	510017.90625
131.072906	15471796.0
132.056702	134304.703125
139.030807	5805789.5
151.018494	94981.703125
166.041794	18351066.0
167.025803	9036391.0
184.052399	42960376.0
240.114899	9453554.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841915
PEPMASS=311.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM859701 Desloratadine|8-chloro-11-piperidin-4-ylidene-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1
INCHI=InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
INCHIAUX=JAUOIFJMECXRGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841915
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841915
SCANS=554
80.0494	114879.5
82.065102	238195.203125
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214.041504	126571.203125
218.096603	131809.296875
219.103897	57500.601562
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243.104202	1051405.75
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245.119995	119223.398438
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264.0578	102896.101562
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280.088806	1786974.5
281.096588	808955.875
282.104401	10785380.0
292.088715	1794470.875
293.096497	257527.5
294.104309	16694219.0
309.115112	276228.8125
311.13089	51561848.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841916
PEPMASS=307.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM859801 fluconazole|2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
INCHI=InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIAUX=RFHAOTPXVQNOHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841916
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841916
SCANS=555
70.040001	17286818.0
82.040001	331846.6875
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84.055603	147257.203125
91.0541	150834.90625
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119.029198	68033.0
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127.0354	10372364.0
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139.035294	7881080.0
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147.035004	79556.601562
149.039597	179211.0
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163.055603	74551.898438
164.043198	146290.40625
165.051193	64279.5
166.046295	1135559.875
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168.061707	146129.296875
169.046005	25181010.0
170.071304	212569.5
172.055603	209598.5
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176.030396	66663.296875
177.0457	358740.90625
178.046204	186532.40625
187.056595	163081.5
193.057205	989224.875
200.061905	3802090.25
208.067703	172103.40625
219.060593	77081.898438
220.0681	41689072.0
238.078598	34456032.0
289.1008	3204738.0
307.111389	50778448.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841917
PEPMASS=305.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM859851 fluconazole|2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
INCHI=InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIAUX=RFHAOTPXVQNOHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841917
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841917
SCANS=556
92.081902	2932.600098
108.019203	22065.199219
111.042702	2793.199951
122.0354	18325.199219
149.057693	3046.600098
191.068695	488234.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841918
PEPMASS=321.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM860002 Lorazepam|7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O
INCHI=InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
INCHIAUX=DIWRORZWFLOCLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841918
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841918
SCANS=557
93.057297	1074436.25
128.026199	2185049.75
130.039993	230003.296875
138.010498	5844770.0
153.021393	724918.875
156.021103	294273.0
163.005707	6730092.5
166.005295	1043617.875
177.0578	190161.796875
181.016296	194750.40625
194.083893	1818468.125
205.076096	764813.6875
214.042099	241790.59375
229.052704	31139828.0
239.037003	2313120.5
240.044601	196621.59375
241.029205	442118.59375
248.003006	248309.203125
250.018799	630794.375
257.047699	544461.8125
263.013611	315213.09375
265.029388	2408221.5
274.005707	137641.40625
275.013702	106303720.0
275.998108	517170.1875
291.009003	494715.3125
292.016388	251294.59375
303.008698	33311318.0
321.019287	69756608.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841919
PEPMASS=319.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM860053 Lorazepam|7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O
INCHI=InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
INCHIAUX=DIWRORZWFLOCLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841919
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841919
SCANS=558
116.0131	4186.600098
151.990707	5220.799805
179.985901	2733.199951
255.033707	6259.5
283.028107	170288.0
319.004791	31944.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841920
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM860101 Memantine|3,5-dimethyladamantan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC12CC3CC(C)(C1)CC(N)(C3)C2
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841920
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841920
SCANS=559
69.069901	665849.1875
81.069901	1976327.625
91.054001	819750.5
93.069801	3238995.25
95.085503	1408537.625
105.069801	400414.59375
107.085503	41519192.0
121.101196	3638299.5
135.116806	1923531.75
163.147995	320742496.0
180.174606	104011792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841921
PEPMASS=414.993
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM860201 Miconazole|1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
INCHI=InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
INCHIAUX=BYBLEWFAAKGYCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841921
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841921
SCANS=560
69.0448	7990168.0
81.044701	205342.796875
82.052597	282100.8125
89.038597	156654.0
98.999603	163172.40625
122.999603	960875.625
124.007401	236430.703125
158.976303	132705616.0
227.013596	2388990.5
414.993286	77040112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841922
PEPMASS=287.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM860402 Oxazepam|7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
INCHI=InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
INCHIAUX=ADIMAYPTOBDMTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841922
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841922
SCANS=561
79.054199	198185.296875
93.057297	2916301.25
95.049103	210557.40625
104.0494	18118416.0
118.052498	333569.5
128.026093	8077756.5
138.010498	1146606.0
153.021301	3947526.0
156.020905	1033496.3125
163.005707	4915867.5
166.005402	3547516.5
181.016296	251965.5
195.031998	164624.40625
195.091599	718898.6875
205.075302	397547.1875
206.084106	167723.40625
207.067795	845143.875
214.041595	451760.59375
216.057693	605956.1875
229.052505	684853.0
231.068298	14296276.0
239.036804	202887.203125
241.052597	124241744.0
242.036301	1260192.5
257.047699	1380727.625
258.054504	345754.1875
259.06311	185925.40625
269.047485	64704528.0
287.058105	94412696.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841923
PEPMASS=285.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM860452 Oxazepam|7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
INCHI=InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
INCHIAUX=ADIMAYPTOBDMTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841923
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841923
SCANS=562
179.001297	3320.899902
257.048889	38620.199219
285.043701	203736.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841924
PEPMASS=301.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM860501 Temazepam|7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1
INCHI=InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
INCHIAUX=SEQDDYPDSLOBDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841924
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841924
SCANS=563
58.0289	328567.0
95.049103	305957.59375
104.0494	1920237.625
117.057404	1233680.0
125.015198	1635422.375
138.010498	685865.3125
150.010605	458780.6875
152.026093	1443543.125
165.069794	329656.8125
166.005707	539024.875
170.036606	388173.3125
177.021393	5879344.0
180.020996	7118197.0
181.088303	328951.3125
193.088593	12872646.0
205.075806	577494.1875
216.057495	3904562.25
219.091599	387919.5
221.083405	519033.1875
228.057297	9722644.0
239.036896	1430425.75
245.084198	1158670.125
255.068298	285094656.0
257.047211	1023078.625
271.063202	408137.40625
273.07901	390989.1875
283.063293	60260400.0
301.073914	117622880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841925
PEPMASS=361.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM860602 Fenofibrate|propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841925
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841925
SCANS=564
59.049301	1588407.375
65.038696	1048295.125
75.023102	414482.5
86.999603	1015966.375
87.043999	1631832.125
93.033302	736164.3125
110.999298	1376882.875
111.044098	1781051.5
121.028397	110236448.0
129.010193	3113185.25
138.994507	241362960.0
233.036407	177678720.0
273.067596	1239428.875
319.072998	1253784.5
361.120087	69980552.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841926
PEPMASS=423.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM860702 Losartan|[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1
INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841926
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841926
SCANS=565
77.038696	226577.203125
79.054199	882692.125
80.0495	1114241.125
83.085503	141177.09375
95.049103	405492.6875
102.010498	204587.40625
105.044601	172862.5
108.080704	351628.09375
115.005501	272690.8125
115.054298	144216.0
129.021301	491510.3125
129.044693	541453.1875
135.091599	671695.1875
140.049393	468528.0
142.029099	2398267.75
144.057404	232882.703125
152.061905	1123650.75
153.069794	2479692.5
154.065094	188144.796875
160.973404	72042.203125
163.054092	315477.40625
165.069702	1153881.625
166.064896	264275.40625
166.077393	317339.5
167.072906	858133.625
168.067902	82129.398438
169.064606	425596.6875
171.068207	10097201.0
177.057297	179407.703125
178.065201	1198818.5
178.077393	1067325.0
179.060303	235613.296875
179.0728	1916881.375
179.085403	188151.796875
180.080704	18704328.0
181.076202	211884.796875
182.059906	157865.40625
183.0681	162521.703125
189.078995	469154.3125
190.065002	5316131.5
191.072906	796454.125
192.0681	3772732.5
192.080704	6870890.0
194.059998	901209.0
195.091599	414523.5
196.075607	2532412.0
204.080994	185772.59375
205.076004	6586000.0
206.083801	14639277.0
207.091599	69139776.0
208.075699	1322339.25
214.065002	790136.5
216.080505	441859.40625
218.083298	244594.40625
219.091599	313855.90625
229.075806	77346.5
231.0914	557581.0
232.099304	272737.3125
233.106903	82431.898438
235.097702	4279513.5
239.117996	76776.0
241.076004	1445182.25
242.083801	451966.5
243.091705	544190.125
254.061295	267909.8125
257.094788	191571.40625
258.1026	3790539.0
259.086609	1765277.875
259.109985	216234.796875
267.124115	87310.101562
281.09491	814887.625
282.102509	1216543.75
294.079193	471844.09375
295.063385	279925.8125
295.110291	266475.3125
298.121185	743699.125
299.129089	150281.90625
300.112793	74758.101562
311.129089	149486.796875
324.149689	1256328.25
341.176086	2855322.25
348.139008	140329.09375
362.141693	1892120.875
365.153015	177212.703125
376.144897	162711.296875
377.152802	17596076.0
380.153015	69667.601562
393.158997	194292.09375
405.158905	38527016.0
423.169403	9318669.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841927
PEPMASS=421.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM860752 Losartan|[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1
INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841927
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841927
SCANS=566
113.998199	186715.703125
127.006599	3007561.25
140.014404	8149.100098
155.001801	24633.300781
155.038193	439645.8125
156.046097	68879.898438
157.053894	1554404.875
165.070999	31138.900391
177.071198	6392.0
179.0867	1592211.5
180.057907	16611.300781
185.048904	43712.101562
187.064407	924270.625
188.035797	65418.601562
193.065994	127187.203125
195.081604	288879.40625
207.093094	8142.0
216.082397	10794.799805
223.076401	9628.799805
229.078201	6428.799805
230.097702	7400.200195
241.077393	9447.5
272.144592	111553.601562
277.053711	25186.0
291.069397	97362.203125
292.078094	10435.799805
299.155609	60928.101562
320.10791	52888.601562
333.117401	7079.700195
335.132202	305860.8125
363.138702	88350.296875
393.1492	82339.796875
421.155212	6373141.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841928
PEPMASS=436.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM860801 Valsartan|(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841928
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841928
SCANS=567
55.054401	54581.398438
57.070099	57871.699219
67.041801	33723.5
72.080803	28013.400391
79.054199	57269.601562
80.049599	116846.796875
83.049301	34523.300781
84.080803	141422.90625
85.064796	44507.101562
98.059998	92640.203125
105.044701	44573.0
109.166199	22725.400391
115.054199	60044.101562
129.044495	88626.898438
140.049393	304073.40625
141.070099	38308.5
152.061798	184679.90625
153.069901	1232078.5
163.054092	280477.1875
165.069794	332150.90625
166.065094	108135.898438
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290.141296	41488.800781
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293.165314	29724.900391
306.171387	4014261.25
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390.228607	99355.796875
408.228302	1192824.125
418.223785	2748983.75
436.235199	520358.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841929
PEPMASS=434.22
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=MASSBANKEU
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DATACOLLECTOR=Massbank
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USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841929
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83.0485	11297.900391
99.0802	32777.101562
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316.205994	9865.299805
332.201904	97462.101562
334.167908	6633.600098
334.217896	10923.900391
350.162109	956615.1875
362.223694	28273.300781
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391.203094	192828.40625
406.213715	25904.300781
416.209198	13748.900391
434.219696	4848616.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841930
PEPMASS=292.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM860901 Terbinafine|(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12
INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+
INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841930
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841930
SCANS=569
53.038799	1101983.0
55.054401	604925.3125
57.07	1206454.0
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179.085602	2057799.5
190.077698	538161.1875
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193.101196	736651.1875
203.085602	786773.8125
205.101105	4680062.5
236.143005	1235929.25
249.163803	584164.1875
261.163788	2531638.0
292.205994	147939024.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841931
PEPMASS=327.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM861001 Clozapine|3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzodiazepine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1CCN(CC1)C1=C2C=CC=CC2=Nc2ccc(Cl)cc2N1
INCHI=InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3
INCHIAUX=ZUXABONWMNSFBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841931
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841931
SCANS=570
58.0653	1808969.125
82.065102	353630.40625
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246.103104	243284.90625
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270.079315	183964720.0
281.071594	461876.59375
296.095093	15560370.0
327.137207	170068720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841932
PEPMASS=358.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM861101 Indometacin|2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
INCHI=InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIAUX=CGIGDMFJXJATDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841932
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841932
SCANS=571
51.023102	387753.5
75.022797	311514.90625
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202.086502	179489.796875
220.097	303839.8125
312.078613	506831.5
358.084106	18462166.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841933
PEPMASS=356.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM861152 Indometacin|2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
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INCHIAUX=CGIGDMFJXJATDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841933
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841933
SCANS=572
153.011505	26800.900391
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301.051086	24117.400391
312.079712	1487549.25
329.04599	12067.700195
351.975891	3169.699951
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841934
PEPMASS=372.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM861203 Tamoxifen|2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
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INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841934
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841934
SCANS=573
56.049702	3446019.75
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70.065201	21007508.0
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300.151093	812248.625
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372.232208	272386784.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841935
PEPMASS=279.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM861402 Pentoxifylline|3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1c2ncn(C)c2C(=O)N(CCCCC(C)=O)C1=O
INCHI=InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
INCHIAUX=BYPFEZZEUUWMEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841935
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841935
SCANS=574
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221.103806	972978.6875
279.145294	190495152.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841936
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM861551 Bicalutamide|N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
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INCHIAUX=LKJPYSCBVHEWIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841936
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841936
SCANS=575
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411.043213	303472.5
429.053802	1237691.75
END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM861601 Enalapril|(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]pyrrolidine-2-carboxylate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
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INCHIAUX=GBXSMTUPTTWBMN-XIRDDKMYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841937
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841937
SCANS=576
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280.1539	175498.5
303.17041	15374014.0
377.207214	82664200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841938
PEPMASS=375.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM861651 Enalapril|(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]pyrrolidine-2-carboxylate [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
INCHI=InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1
INCHIAUX=GBXSMTUPTTWBMN-XIRDDKMYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841938
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841938
SCANS=577
105.112701	2806.399902
114.055199	134616.40625
126.092102	50548.898438
158.097	3278.300049
168.067093	2960.699951
170.082199	12603.5
186.092102	3793.100098
375.192505	229825.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841939
PEPMASS=218.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM861901 Captopril|(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841939
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841939
SCANS=578
70.065201	16540395.0
75.026299	9400146.0
95.085503	53190.398438
97.064697	36510.898438
103.021202	201177.703125
109.101097	19142.699219
114.054901	45679.699219
116.070602	17676558.0
137.095703	20042.699219
155.106506	45508.699219
172.078995	4405647.0
184.096893	72044.398438
200.073898	717682.375
218.084503	6912122.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841940
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM861951 Captopril|(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841940
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841940
SCANS=579
126.092003	2925.600098
130.033005	4014.699951
138.092606	7091.299805
170.082306	5363.0
182.082306	118530.5
216.070404	19528.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841941
PEPMASS=265.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM862001 Tetracain|2-(dimethylamino)ethyl 4-(butylamino)benzoate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCNc1ccc(cc1)C(=O)OCCN(C)C
INCHI=InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3
INCHIAUX=GKCBAIGFKIBETG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841941
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841941
SCANS=580
65.038597	302362.6875
70.065201	1916568.25
72.080803	70591752.0
92.0494	2404414.25
105.056999	754701.3125
106.065102	1005404.625
120.044403	3404932.75
148.112	1036815.875
176.106995	262150896.0
220.133194	19049534.0
265.191101	34461636.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841942
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM862104 Mesalazine|5-Aminosalicylic acid|5-amino-2-hydroxybenzoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=CC(C(O)=O)=C(O)C=C1
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)
INCHIAUX=KBOPZPXVLCULAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841942
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841942
SCANS=581
55.018002	144099.796875
63.023201	34599.800781
67.054298	346512.1875
72.044403	34866.699219
80.0494	804088.625
81.033401	29853.300781
91.054199	273627.40625
92.0494	213718.703125
108.044296	5633687.5
136.0392	26173398.0
154.049805	19279852.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841943
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM862204 N-Acetyl Mesalazine|5-Acetamidosalicylic acid|5-acetamido-2-hydroxybenzoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)NC1=CC=C(O)C(=C1)C(O)=O
INCHI=InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)
INCHIAUX=GEFDRROBUCULOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841943
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841943
SCANS=582
65.038597	20979.199219
73.028397	48164.199219
80.0494	168055.796875
81.033501	41236.699219
92.0495	38401.898438
93.033501	14191.0
108.044296	1501616.125
109.028297	25740.0
110.059998	331427.8125
122.059898	39796.101562
134.059906	36609.5
136.0392	5748645.0
137.023193	22815.0
150.054993	94904.398438
152.070496	484779.5
154.049805	251014.5
178.049805	8438411.0
196.060394	4945651.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841944
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM862251 N-Acetyl Mesalazine|5-Acetamidosalicylic acid|5-acetamido-2-hydroxybenzoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)NC1=CC=C(O)C(=C1)C(O)=O
INCHI=InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)
INCHIAUX=GEFDRROBUCULOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841944
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841944
SCANS=583
132.045395	35312.398438
134.024506	13102.400391
149.048294	17510.400391
150.056	5876752.5
194.045898	2169411.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841945
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM862301 Benzocaine|Benzocain|ethyl 4-aminobenzoate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC(=O)C1=CC=C(N)C=C1
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841945
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841945
SCANS=584
53.038799	362785.3125
65.038498	408980.0
67.054199	160027.40625
77.038498	1189630.25
92.0494	1160516.75
93.057297	1017148.0
94.065102	58986472.0
95.049103	2178620.5
105.044701	636989.8125
120.044403	58594304.0
122.096497	275851.90625
138.054901	120243232.0
166.086304	18732252.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841946
PEPMASS=306.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM862703 Sertraline|(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN[C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=C1C=CC=C2
INCHI=InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
INCHIAUX=VGKDLMBJGBXTGI-SJCJKPOMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841946
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841946
SCANS=585
91.054199	9036443.0
115.054199	1011186.8125
122.999603	538728.8125
128.061996	790714.6875
129.069794	27301618.0
158.976196	133051712.0
162.022995	505268.09375
196.991806	1836327.5
205.101501	364477.3125
240.069794	1205941.125
275.038788	94485760.0
306.081085	5207787.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841947
PEPMASS=229.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM862902 Benzophenone-3|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COc1ccc(C(=O)c2ccccc2)c(O)c1
INCHI=InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
INCHIAUX=DXGLGDHPHMLXJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841947
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841947
SCANS=586
53.038799	229677.90625
65.038696	182518.90625
67.054298	172656.796875
77.038597	1363379.5
81.033501	118793.101562
94.041298	222433.59375
95.049103	5009391.0
105.033501	46115456.0
108.020401	306081.1875
123.044098	611906.875
141.054703	105502.703125
151.038895	101408072.0
168.056702	120579.101562
211.075302	105858.101562
229.085907	85562624.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841949
PEPMASS=217.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM863453 Chlorophene|2-Benzyl-4-chlorophenol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Oc1ccc(Cl)cc1Cc1ccccc1
INCHI=InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
INCHIAUX=NCKMMSIFQUPKCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841949
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841949
SCANS=588
152.0634	3125.0
153.070908	16404.599609
180.057999	14839.900391
181.065994	21322.0
217.042603	2766778.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841950
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM863551 Ethylparaben|Ethyl 4-hydroxybenzoate|ethyl 4-hydroxybenzoate [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC(=O)c1ccc(O)cc1
INCHI=InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
INCHIAUX=NUVBSKCKDOMJSU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841950
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841950
SCANS=589
121.028999	10850.099609
136.016495	176964.703125
137.024399	379848.3125
165.055695	744293.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841951
PEPMASS=538.75
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM863853 Tetrabromobisphenol A|2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
INCHI=InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
INCHIAUX=VEORPZCZECFIRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841951
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841951
SCANS=590
288.886993	25478.0
443.80191	6383.200195
538.749878	330089.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841952
PEPMASS=193.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM863955 Butylparaben|Butyl 4-hydroxybenzoate [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCOC(=O)c1ccc(O)cc1
INCHI=InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
INCHIAUX=QFOHBWFCKVYLES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841952
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841952
SCANS=591
136.016403	34185.300781
137.024307	32982.601562
193.087006	155588.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841953
PEPMASS=347.916
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM864051 Tetrachlorosalicylanilide|TCSA|3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1
INCHI=InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)
INCHIAUX=SJQBHPJLLIJASD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841953
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841953
SCANS=592
123.995499	36048.101562
124.9795	2999389.5
158.940994	120726.703125
159.972702	1298241.625
160.956696	7100778.0
185.951904	182465.5
329.905396	25709.099609
347.91571	23943716.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841954
PEPMASS=160.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM864251 2,4-Dichlorophenol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Oc1ccc(Cl)cc1Cl
INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841954
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841954
SCANS=593
124.9795	180969.90625
132.981506	6526.700195
160.956696	1027263.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841955
PEPMASS=251.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM864401 Bisphenol S|4,4`-Sulfonyldiphenol|4-(4-hydroxyphenyl)sulfonylphenol [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1
INCHI=InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
INCHIAUX=VPWNQTHUCYMVMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841955
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841955
SCANS=594
55.018002	111682.5
65.038696	3431704.25
68.9972	195678.203125
69.0336	35146.398438
71.012802	252856.0
79.017899	117491.296875
81.033501	142118.703125
93.033401	990067.625
94.041298	151311.796875
97.028397	46956.601562
109.028397	6151293.0
110.036301	142355.0
111.044098	4983712.0
121.039597	10003794.0
122.036697	70211.101562
141.000198	47578.601562
156.995407	19819508.0
251.037201	21682840.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841956
PEPMASS=249.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM864456 Bisphenol S|4,4`-Sulfonyldiphenol|4-(4-hydroxyphenyl)sulfonylphenol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1
INCHI=InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
INCHIAUX=VPWNQTHUCYMVMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841956
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841956
SCANS=595
155.988693	55092.898438
184.053406	8992.0
185.061295	9985.900391
249.022903	626098.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841957
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM864653 Propylparaben|Propyl 4-hydroxybenzoate [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCOC(=O)c1ccc(O)cc1
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841957
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841957
SCANS=596
136.016602	334080.8125
137.024399	315630.09375
179.071396	1389416.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841959
PEPMASS=422.819
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM864952 Bromochlorophen [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Oc1c(Br)cc(Cl)cc1Cc1cc(Cl)cc(Br)c1O
INCHI=InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2
INCHIAUX=TYBHZVUFOINFDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841959
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841959
SCANS=598
124.979401	28977.199219
204.906097	7087019.5
342.893188	228262.09375
386.843201	21103.099609
422.819702	4836965.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841961
PEPMASS=266.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM865252 Dichlorophen [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C(Cl)C=C1CC1=C(O)C=CC(Cl)=C1
INCHI=InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2
INCHIAUX=MDNWOSOZYLHTCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841961
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841961
SCANS=600
126.995201	48636856.0
231.021301	178863.703125
266.998505	30732638.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841962
PEPMASS=171.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM865504 Isophorone diamine|3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1(C)CC(N)CC(C)(CN)C1
INCHI=InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3
INCHIAUX=RNLHGQLZWXBQNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841962
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841962
SCANS=601
57.07	319771.5
67.054298	549153.1875
69.069901	763403.6875
71.085602	822311.5
79.054199	196247.59375
81.069901	6683720.5
83.085503	86134.398438
93.069702	116357.5
95.085503	6113147.5
107.085297	67742.296875
109.101196	455865.5
111.080399	98503.5
125.096001	108833.898438
137.132401	13556345.0
154.158905	57327608.0
171.185501	33536404.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841963
PEPMASS=151.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM865601 4`-Aminoacetanilide|N-(4-aminophenyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)Nc1ccc(N)cc1
INCHI=InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)
INCHIAUX=CHMBIJAOCISYEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841963
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841963
SCANS=602
65.038597	478740.5
80.0495	222376.5
82.065102	414023.1875
92.0495	9296896.0
93.057198	457849.59375
106.065102	623552.5
108.068199	2490780.25
109.075996	92335048.0
110.059998	3913437.75
133.076004	6414801.0
134.060104	200158.0
151.086502	121182656.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841964
PEPMASS=187.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM865753 2,4-Diaminobenzenesulfonic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Nc1ccc(c(N)c1)S(O)(=O)=O
INCHI=InChI=1S/C6H8N2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)
INCHIAUX=JVMSQRAXNZPDHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841964
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841964
SCANS=603
123.055901	82376.398438
129.0103	46348.300781
151.026199	19480.099609
187.018295	10973412.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841965
PEPMASS=329.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM865801 Sulcotrione|2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
INCHI=InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIAUX=PQTBTIFWAXVEPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841965
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841965
SCANS=604
55.018002	107943.398438
68.9972	4588186.5
78.984802	120406.796875
83.049103	27562.099609
87.044098	16450.0
97.028397	201543.0
98.9841	69840.398438
111.043999	5717078.5
139.038895	3591190.25
157.0495	7694986.5
159.053802	18396.300781
171.065094	650187.375
178.989899	29028.199219
190.992706	216624.40625
202.062302	90690.5
214.062393	267716.09375
215.069702	40645.5
230.057404	63510.601562
231.064804	19983.099609
240.972	118185.703125
246.052399	154616.09375
249.031204	161635.40625
250.038803	33517.5
283.01889	48059.199219
293.047791	910840.625
311.013611	23844.300781
329.024506	9923007.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841966
PEPMASS=327.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM865851 Sulcotrione|2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
INCHI=InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIAUX=PQTBTIFWAXVEPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841966
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841966
SCANS=605
122.07	3062.100098
168.058197	3307.300049
170.037094	4191.200195
172.053406	3719.300049
212.047897	108262.296875
215.035095	51783.199219
216.042892	18288.5
221.027802	3379.800049
227.034698	4325.700195
237.0224	6895.200195
247.043198	12635.200195
249.022903	48494.601562
263.039093	3050.5
291.033386	824014.1875
327.010193	45841.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841967
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM865901 4-Aminobenzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC(=O)c1ccc(N)cc1
INCHI=InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)
INCHIAUX=QIKYZXDTTPVVAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841967
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841967
SCANS=606
65.038597	235662.59375
68.0495	96877.5
77.038399	110077.101562
81.07	131798.40625
92.0495	1715663.625
94.065102	12418693.0
95.049202	138288.796875
109.064796	123612.898438
110.059998	202360.203125
120.044403	67236744.0
137.070908	20974796.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841968
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM866001 4-Aminoantipyrine|4-amino-1,5-dimethyl-2-phenylpyrazol-3-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1N(C(=O)C(N)=C1C)c1ccccc1
INCHI=InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIAUX=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841968
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841968
SCANS=607
56.049702	19832652.0
58.0653	629940.0
68.049599	273138.59375
77.038597	46821.699219
83.060402	4712337.5
84.068199	36493.0
85.076103	2727487.5
94.065201	4141587.75
95.049103	97009.601562
104.0495	788472.875
106.0653	29365.699219
109.064796	88235.601562
111.055298	1369125.0
118.065201	416906.6875
120.044403	62039.800781
123.080597	21584.699219
128.049393	103720.0
130.065201	226031.59375
131.060394	29825.400391
132.044403	100657.601562
132.080902	122919.398438
134.059998	23865.800781
141.091003	23453.800781
142.065201	69697.203125
144.080597	26729.699219
145.076096	647355.8125
146.060104	1647980.375
147.091904	22762.800781
158.060104	497408.1875
159.091705	4919520.0
160.076004	56470.0
161.071198	24060.0
161.094894	26952.599609
163.086304	24753.599609
170.060104	56261.300781
172.063095	80542.703125
173.071106	1238455.375
176.118195	190870.09375
177.102402	71531.703125
185.070999	74098.0
187.0867	4135727.0
188.082001	35820.398438
189.089798	1014780.1875
204.113297	14116768.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841970
PEPMASS=195.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM866601 Caffeine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1c2ncn(C)c2C(=O)N(C)C1=O
INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841970
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841970
SCANS=609
56.049599	57497.199219
69.0448	485496.09375
83.060303	316303.1875
109.039703	115988.101562
110.071198	1912954.375
111.055298	106564.898438
123.042603	111493.101562
138.066101	14712591.0
151.097702	44199.5
156.076599	39020.398438
180.063995	47539.898438
195.087601	37106960.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841971
PEPMASS=152.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM866701 Acetaminophen|N-(4-hydroxyphenyl)acetamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)Nc1ccc(O)cc1
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841971
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841971
SCANS=610
65.038597	750989.375
82.065102	492530.6875
92.0494	1213260.625
93.033501	1833635.625
109.0522	84244.898438
110.059998	57504116.0
111.043999	1140463.0
134.059998	1449475.125
152.070496	69462744.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841974
PEPMASS=286.969
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM867751 2,7-Naphthalenedisulfonic acid|Naphthalene-2,7-disulfonic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O
INCHI=InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)
INCHIAUX=VILFVXYKHXVYAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841974
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841974
SCANS=613
143.050293	730689.1875
159.045502	4983.899902
206.004395	6564.5
207.012207	2890253.75
223.007202	15932.299805
286.968994	3266782.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841975
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM867803 Metformin [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C(=N)N=C(N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841975
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841975
SCANS=614
60.055801	70230176.0
68.024399	478118.5
71.060402	26097738.0
85.050903	15439171.0
88.086899	14904334.0
113.082199	7469747.0
130.108704	54164940.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841976
PEPMASS=179.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM867901 Triglyme|1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COCCOCCOCCOC
INCHI=InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3
INCHIAUX=YFNKIDBQEZZDLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841976
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841976
SCANS=615
59.049301	16463831.0
73.028397	29904.599609
89.0597	237087.203125
103.075401	9601448.0
133.086105	83490.5
147.101501	98608.101562
179.127701	55235.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841977
PEPMASS=114.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM868004 Creatinine|2-Amino-3-methyl-4H-imidazol-5-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1CC(=O)N=C1N
INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841977
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841977
SCANS=616
57.057499	160462.5
58.0653	4760539.5
70.0653	149661.5
72.044502	776245.8125
86.071297	4838806.0
114.0662	67953792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841978
PEPMASS=136.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM868101 4-Hydroxybenzotriazole|1,2-dihydrobenzotriazol-4-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=C1C=CC=C2NNN=C12
INCHI=InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,7,9H
INCHIAUX=NPZTUJOABDZTLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841978
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841978
SCANS=617
53.038799	229378.59375
54.034	130208.5
63.0229	163251.796875
68.013199	151475.40625
80.0495	6935366.5
81.033501	633763.125
90.033798	256628.0
108.044403	651382.375
136.050507	105975400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841979
PEPMASS=280.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM868501 Metolachlor OA|2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoacetic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)C(O)=O
INCHI=InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
INCHIAUX=LNOOSYCKMKZOJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841979
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841979
SCANS=618
59.049301	1057398.25
73.064903	7616466.0
91.054199	851691.6875
93.069901	433670.8125
105.069901	165638.5
108.080803	147823.296875
117.057198	112464.203125
117.069901	641459.8125
118.065102	762615.125
119.072899	393396.3125
119.085503	785418.6875
120.080803	333860.8125
129.069901	406940.8125
130.065094	186064.203125
131.072906	3686960.75
132.080795	1359854.5
133.088593	887598.3125
134.060196	403422.59375
134.096405	2525952.25
144.080795	2804737.5
145.088699	833034.375
146.096405	8460843.0
147.104095	271269.1875
148.112	5661447.0
158.096497	182366.796875
159.104294	388291.8125
160.075699	819437.875
160.112106	1365449.75
161.119797	128543.796875
162.091293	1802000.75
174.0914	292750.8125
174.127808	1075799.125
176.143494	3308903.5
184.112396	294871.3125
202.122604	1192365.625
204.138397	622289.125
206.154297	227501.0
208.096893	340442.40625
220.133194	1872424.125
234.148895	899152.875
248.128204	78366600.0
280.15451	5911862.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841980
PEPMASS=278.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM868551 Metolachlor OA|2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoacetic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)C(O)=O
INCHI=InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
INCHIAUX=LNOOSYCKMKZOJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841980
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841980
SCANS=619
134.097504	62747.5
135.081406	70100.5
142.065994	30326.199219
143.073898	38232.101562
144.081894	319066.40625
156.081894	155776.5
158.097595	1211352.25
160.113205	475266.59375
170.097504	118744.898438
172.113205	617483.8125
174.128906	1152829.5
175.100403	159403.296875
189.115906	13728.400391
190.123703	49483.300781
204.139206	82898.796875
206.155106	10065571.0
250.144897	93480.898438
278.139709	206414.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841981
PEPMASS=330.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM868601 Metolachlor ESA|2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethanesulfonic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CS(O)(=O)=O
INCHI=InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
INCHIAUX=CIGKZVUEZXGYSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841981
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841981
SCANS=620
73.064903	1676160.875
82.065201	200330.0
108.080902	89096.0
117.070099	49199.0
120.080803	136116.203125
131.073196	62116.800781
132.080795	551916.875
133.088806	213203.703125
133.101196	58272.0
134.096497	628937.8125
135.104294	58787.601562
136.112106	722788.1875
143.085602	256127.59375
144.080795	343877.6875
145.088699	242325.0
145.101196	83923.796875
146.096497	1263207.5
148.075699	79192.0
148.112106	246323.203125
158.096497	337264.0
158.1091	238108.296875
159.104401	339808.1875
160.112106	7689288.0
162.0914	64019.898438
174.127899	3445361.75
175.135696	1326587.375
176.143494	3133228.75
188.107101	514837.5
188.143402	106005.703125
202.122696	12924505.0
216.138901	88097.296875
217.146194	421093.09375
218.154205	158328.203125
232.133102	120191.796875
234.149094	414653.8125
240.069	75152.796875
258.07959	307569.90625
280.099792	132424.203125
298.110992	40890944.0
330.137207	8185291.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841982
PEPMASS=328.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM868651 Metolachlor ESA|2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethanesulfonic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CS(O)(=O)=O
INCHI=InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
INCHIAUX=CIGKZVUEZXGYSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841982
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841982
SCANS=621
120.959503	6013144.0
134.097397	35806.101562
135.081497	1087610.875
158.097595	83146.296875
174.128998	133638.59375
177.0103	64549.398438
192.0336	668675.125
206.155304	78124.101562
238.054199	40819.398438
256.065186	193942.40625
296.096313	175322.5
328.122498	24371446.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841983
PEPMASS=117.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM868901 N-Nitrosomorpholine|4-nitrosomorpholine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=NN1CCOCC1
INCHI=InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2
INCHIAUX=ZKXDGKXYMTYWTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841983
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841983
SCANS=622
56.049599	742559.125
57.057499	1736838.125
59.049301	14001968.0
71.049103	43422.0
72.044403	187976.90625
73.039703	3346471.5
86.059998	9610584.0
87.067802	15228319.0
117.065804	40289716.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841984
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM869405 Cotinine|S-(-)-Cotinine|1-methyl-5-pyridin-3-ylpyrrolidin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1C(CCC1=O)c1cccnc1
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
INCHIAUX=UIKROCXWUNQSPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841984
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841984
SCANS=623
70.065201	933986.375
80.0495	55237492.0
98.059998	21738102.0
106.065002	336222.1875
118.065102	1952562.125
120.080803	1153010.625
146.059998	6402106.5
148.0755	238129.5
149.070908	1267616.0
159.091797	509602.90625
177.102203	222769600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841986
PEPMASS=100.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM869701 N-Methyl-2-pyrrolidone|1-Methyl-2-Pyrrolidinone|1-Methylpyrrolidin-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1CCCC1=O
INCHI=InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
INCHIAUX=SECXISVLQFMRJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841986
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841986
SCANS=625
58.028801	8414726.0
69.033501	6723048.0
71.049103	976045.1875
72.080803	537133.1875
82.065102	1973744.0
98.059898	1540732.75
100.0755	340936128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841987
PEPMASS=127.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM869903 Melamine|1,3,5-triazine-2,4,6-triamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=Nc1nc(N)nc(N)n1
INCHI=InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)
INCHIAUX=JDSHMPZPIAZGSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841987
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841987
SCANS=626
60.055801	670315.375
68.024399	482404.1875
85.050903	11650681.0
110.046097	483450.6875
127.072601	75366744.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841988
PEPMASS=166.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM870004 Phthalamic acid|2-carbamoylbenzoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC(=O)C1=CC=CC=C1C(O)=O
INCHI=InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)
INCHIAUX=CYMRPDYINXWJFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841988
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841988
SCANS=627
59.049301	4942.5
65.038597	28084.900391
72.044502	4916.5
87.044098	48304.699219
93.033501	20884.800781
111.0439	5674.899902
120.044403	10746.299805
121.028503	193259.59375
121.039703	27610.400391
124.039299	6974.600098
130.028793	102436.796875
138.055206	11364.099609
148.039307	514665.6875
149.023407	4845701.0
166.050003	21341.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841990
PEPMASS=103.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM870403 Ethylenethiourea|2-Imidazolidinethione|Imidazolidine-2-thione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=S=C1NCCN1
INCHI=InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
INCHIAUX=PDQAZBWRQCGBEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841990
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841990
SCANS=629
58.995098	130810.0
60.055801	4949741.5
69.0448	374162.5
76.021599	405646.90625
86.005898	2235487.5
86.034897	973659.1875
103.032402	89560536.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841991
PEPMASS=103.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM870902 Guanylurea|Amidinourea|Diaminomethylideneurea [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC(=N)NC(N)=O
INCHI=InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)
INCHIAUX=SQSPRWMERUQXNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841991
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841991
SCANS=630
60.055801	26287896.0
61.039799	161263.203125
69.0084	85220.898438
86.034897	5096123.0
103.061401	4096729.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841992
PEPMASS=267.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM871101 1-(3-carboxypropyl)-3,7-dimethylxanthine|4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butanoic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1C=NC2=C1C(=O)N(CCCC(O)=O)C(=O)N2C
INCHI=InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)
INCHIAUX=WKASGTGXOGALBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000841992
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841992
SCANS=631
56.049702	30232.400391
69.0448	87000.0
81.0448	43562.699219
83.024002	67935.796875
83.060402	68302.0
87.043999	70065.296875
108.055702	87806.398438
109.075996	19102.800781
110.071297	246920.703125
121.063499	15512.400391
122.071198	93843.0
135.066498	16665.400391
136.050507	114721.703125
136.086807	14024.0
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267.108795	5375948.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841993
PEPMASS=152.016
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
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SPECTRUMID=CCMSLIB00000841993
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841993
SCANS=632
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
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PI=Massbank EU
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00000841994
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841994
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271.169403	326499712.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000841995
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
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IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM872102 17-alpha-Ethinylestradiol [M+H]+
PI=Massbank EU
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SPECTRUMID=CCMSLIB00000841995
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000841995
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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PI=Massbank EU
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00000841999
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
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IONMODE=Positive
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PI=Massbank EU
DATACOLLECTOR=Massbank
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INCHIAUX=UJVLDDZCTMKXJK-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00000842000
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END IONS

BEGIN IONS
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PI=Massbank EU
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
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PI=Massbank EU
DATACOLLECTOR=Massbank
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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345.242401	126418304.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
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PI=Massbank EU
DATACOLLECTOR=Massbank
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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355.190491	10758907.0
357.186798	173178.203125
373.201294	8259453.0
393.207214	1822407.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842009
PEPMASS=359.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM874401 Prednisone|Fernisone|17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=XOFYZVNMUHMLCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842009
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842009
SCANS=648
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323.164307	6895562.0
341.174896	14594914.0
359.185394	19480090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842010
PEPMASS=357.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM874454 Prednisone|Fernisone|17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=XOFYZVNMUHMLCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842010
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842010
SCANS=649
96.977501	3133.5
123.044601	15639.099609
125.060699	3217.0
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149.060806	6818.5
201.092407	3256.300049
285.150391	6506.700195
299.165588	18354.300781
324.136902	4320.700195
327.160187	92497.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842011
PEPMASS=375.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM874501 Cyproterone [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC12C
INCHI=InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3
INCHIAUX=DUSHUSLJJMDGTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842011
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842011
SCANS=650
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61.0285	411086.1875
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339.195496	420008.5
357.161591	2844915.25
375.172211	64210540.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842012
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM874601 Trenbolone|17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
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PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00000842012
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842012
SCANS=651
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271.169403	326499712.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842013
PEPMASS=313.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
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PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
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INCHIAUX=JGMOKGBVKVMRFX-HQZYFCCVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842013
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842013
SCANS=652
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298.19281	69042.796875
313.216187	41844616.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842014
PEPMASS=405.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM874801 Hydrocortisonacetate|Hydrocortisone acetate|[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] aceta [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
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INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00000842014
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842014
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253.122101	48020.0
253.158707	368768.5
255.136993	36732.398438
257.152893	40560.101562
258.140594	57002.101562
261.126587	34134.101562
263.143005	314644.3125
263.179108	436065.8125
265.158691	305602.09375
266.16629	196818.5
267.13739	187851.296875
267.174286	1707879.625
268.182709	181486.296875
269.153595	207678.5
269.190002	514248.1875
273.149506	49670.398438
273.162903	225173.203125
276.150604	48197.0
279.174194	182375.703125
281.153595	575185.875
281.190002	1171372.25
285.148407	31876.0
285.184998	330188.6875
286.192413	95882.101562
287.200409	179723.703125
291.174286	1567502.0
294.161499	106042.0
297.184814	282130.09375
299.163513	55212.898438
299.2005	441319.3125
309.184906	4851925.5
312.171204	56745.0
315.19519	99422.398438
317.210205	34456.800781
327.195496	4938088.5
345.206085	950286.5
369.206299	772171.125
387.216705	545699.8125
405.227203	23883320.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842015
PEPMASS=387.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM874903 Medroxyprogesteroneacetate|Medroxyprogesterone acetate|[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
INCHI=InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
INCHIAUX=PSGAAPLEWMOORI-PEINSRQWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842015
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842015
SCANS=654
55.018101	117198.796875
55.054401	356078.59375
59.049301	79705.398438
61.028599	91065.0
67.054298	1472709.625
69.033699	70015.703125
69.069901	475057.8125
77.038803	83817.5
79.054199	966673.625
81.033501	96484.796875
81.069901	1456519.375
83.049103	2997756.75
85.064796	355322.40625
91.0541	624395.0
93.069901	2108608.0
95.049103	520390.8125
95.085503	3533908.75
97.064796	24094342.0
99.080399	753080.3125
105.069901	2164698.0
107.085503	1940895.75
108.0569	236634.5
109.064697	1058494.0
109.101196	1374050.0
111.080399	2399263.25
117.069801	419169.3125
119.085503	2321736.25
121.064598	548057.625
121.101196	1202195.75
123.080399	45001784.0
125.096298	105319.796875
129.069901	290242.1875
131.085403	1470780.875
133.101196	2189320.75
135.080399	811350.0
135.116806	970984.625
137.095993	5238769.0
139.111694	85972.398438
141.070206	88108.5
142.078003	82801.296875
143.085602	1238312.0
144.093094	93557.796875
145.101105	4352189.0
147.116699	4050924.0
149.0961	340858.09375
149.132599	490631.0
151.111801	424298.6875
155.085495	538263.125
156.093307	332984.90625
157.101105	1696440.5
158.108704	106318.398438
159.080307	145171.59375
159.116806	2307005.75
161.095993	466552.8125
161.132401	2707571.0
163.111694	750402.5
163.148102	782534.1875
165.127106	73261.5
169.101303	1101623.5
170.108994	67645.898438
171.116806	3207828.75
173.095993	267424.59375
173.132507	4593700.5
174.140503	130564.601562
175.111801	1250804.0
175.148102	6240289.0
177.127304	1115693.375
177.163696	89209.703125
181.101105	246722.796875
182.108704	235160.59375
183.116898	1084852.0
184.124405	86902.898438
185.132401	1850190.0
187.111801	897129.125
187.147995	2287212.0
189.127304	1519871.375
189.163895	499364.09375
191.143005	715510.375
195.116898	593398.375
196.124298	67184.796875
197.132507	1627614.875
198.139801	260051.09375
199.148102	1785692.125
201.127594	271519.40625
201.163803	770898.8125
203.143097	1199852.5
203.179398	317882.8125
205.1586	2562868.5
207.116806	93416.296875
209.132202	642255.625
211.148102	1415256.875
213.127304	439682.6875
213.163605	872050.8125
214.135101	4903721.5
215.143005	1749347.125
215.179504	100376.398438
217.158798	1030276.1875
221.132507	446340.59375
223.147705	370794.90625
224.155701	148517.0
225.163803	1822692.625
226.171204	146871.296875
227.143005	439543.5
227.179199	1747513.75
229.158905	115688.203125
231.174301	372028.8125
233.154099	64114.199219
235.147705	155869.703125
237.163696	220067.0
238.170898	78303.203125
239.142899	367733.6875
239.179993	450393.6875
241.158905	270027.5
241.194702	139092.5
243.173996	552829.125
245.189896	650823.1875
249.163406	312250.59375
251.179504	1007839.5
252.187698	68987.296875
253.158493	334423.8125
255.174606	85671.101562
257.153503	2305747.75
265.195007	696031.375
266.203003	1812677.125
267.174103	314198.1875
267.210693	6272048.5
269.190094	1269910.0
275.162903	71740.5
281.189789	126429.5
281.226898	223572.703125
283.205688	2138317.0
284.213715	1720395.75
285.221313	14479552.0
291.210785	1014476.8125
301.216705	79955.203125
303.232086	397333.0
309.221313	4369486.0
317.174896	91538.203125
327.231903	36001520.0
345.242401	435101.1875
387.252991	59813392.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842016
PEPMASS=385.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM875001 Megestrol-17-acetate|Megestrol acetate|[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O
INCHI=InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1
INCHIAUX=RQZAXGRLVPAYTJ-GQFGMJRRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842016
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842016
SCANS=655
55.054501	110394.796875
57.07	136325.40625
59.049301	400621.8125
67.054298	513737.6875
69.069901	169240.59375
71.049202	122728.601562
79.054298	530705.375
81.069901	1051657.75
83.049103	2042722.75
85.064796	674615.1875
91.054298	453134.8125
93.069901	1240602.375
95.085503	1024098.875
97.064796	3209771.25
99.080399	870126.375
105.069901	1290524.125
107.085503	1577140.875
109.064796	432346.40625
109.101196	1435941.75
111.080399	498009.5
113.059799	132205.40625
117.069801	441098.3125
119.085503	1484121.125
121.064796	1885397.75
121.101303	1089497.75
123.080498	621390.8125
123.1166	138955.40625
128.061707	115582.398438
129.069595	590572.125
131.085495	996633.8125
133.101105	3729363.25
135.080597	814795.0
135.116699	510311.09375
137.0961	794246.125
141.070007	109653.296875
142.077698	521030.6875
143.085297	992622.625
145.101105	2456297.0
147.080597	635163.625
147.116806	1415386.625
149.0961	815895.1875
151.111801	845782.875
155.085495	1082382.625
156.093399	329449.1875
157.101196	2838247.75
159.080093	518245.8125
159.116806	1673299.5
161.0961	3375403.75
161.132401	289951.0
162.103699	154409.90625
163.111694	587468.625
165.127304	127809.898438
167.085297	372671.1875
168.093399	175664.703125
169.101105	3444067.25
171.080505	425885.8125
171.116699	2921276.75
173.0961	2333456.25
173.132401	1225650.375
174.104095	167458.796875
175.111694	6828967.0
177.127106	181862.703125
179.085297	576097.3125
180.093399	150394.40625
181.101196	1009479.875
182.1091	295575.5
183.116806	6470991.5
185.096207	902521.875
185.132401	1505867.875
187.111694	6198518.5
187.147995	371635.5
188.120102	264348.0
189.127304	1595045.5
193.100998	987150.875
194.108994	764557.125
195.116806	1862237.125
196.124496	461688.5
197.132507	3441958.5
198.140198	2504477.5
199.111496	167458.90625
199.148193	1743015.375
200.155899	170868.703125
201.127304	497933.1875
201.163406	154951.296875
206.109299	127176.0
207.116699	1129338.25
208.124496	915014.375
209.132401	14467236.0
210.140198	1236245.5
211.111694	445638.59375
211.148102	6195341.5
212.155807	321971.90625
213.127197	794735.625
213.163696	633567.1875
215.143295	875693.3125
219.116898	551777.375
220.124695	106170.101562
221.132706	1067768.875
222.139893	799576.1875
223.148102	7272616.0
224.155899	33060008.0
225.126907	585309.375
225.163696	8377244.0
227.143005	180806.0
229.158997	358012.59375
231.138397	183534.5
232.125	129353.703125
233.132401	288450.40625
234.140503	1747027.625
235.148102	1067036.625
236.156204	168762.40625
237.126999	580614.1875
237.163696	2230460.0
239.142899	1329695.0
239.178894	685457.125
241.158707	3536544.5
243.174301	743777.6875
245.132202	128666.398438
247.148102	989185.5
248.156097	173534.5
249.163696	5421206.0
250.171295	578640.6875
251.143005	699782.375
252.151306	354711.1875
253.1586	660894.8125
255.174301	4378139.0
260.156189	128500.796875
263.179504	1823606.125
264.187286	826143.125
265.158905	1669578.375
265.195099	12760440.0
266.166809	269253.09375
267.174286	41568532.0
274.1716	120293.703125
281.190002	4625890.0
282.197815	14629504.0
283.205688	4508502.0
289.194885	1406899.5
292.181885	149623.90625
295.169891	134941.0
307.205688	5433808.5
310.192993	430271.09375
323.200806	167490.203125
325.216187	54950388.0
385.237305	103368080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842018
PEPMASS=325.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM876251 Dodecylbenzenesulfonic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O
INCHI=InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)
INCHIAUX=KWXICGTUELOLSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842018
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842018
SCANS=657
170.004196	6111.600098
183.0121	143880.90625
184.019897	18490.400391
197.027695	15147.700195
255.137604	3625.800049
261.223602	2794.899902
325.184204	656324.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842019
PEPMASS=258.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM876601 Lauric isopropanolamide|N-(2-hydroxypropyl)dodecanamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCCCCCCCCC(=O)NCC(C)O
INCHI=InChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14(2)17/h14,17H,3-13H2,1-2H3,(H,16,18)
INCHIAUX=MMBILEWCGWTAOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842019
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842019
SCANS=658
55.054401	509661.1875
57.07	11527404.0
58.0653	117545624.0
59.049301	365232.09375
67.054298	2246016.0
69.069901	740966.3125
71.085602	7306884.5
76.075699	141254864.0
81.069901	2790309.25
83.085503	1485786.375
85.101196	4291677.0
95.085503	6987417.0
97.101196	625265.6875
109.101196	3843417.0
123.116798	817652.1875
165.163696	370337.90625
183.174393	1549092.75
240.232101	24607316.0
241.216202	6788698.5
258.242798	58541636.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842020
PEPMASS=288.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM876702 Lauryl diethanolamide|N,N-bis(2-hydroxyethyl)dodecanamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCCCCCCCCC(=O)N(CCO)CCO
INCHI=InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3
INCHIAUX=AOMUHOFOVNGZAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842020
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842020
SCANS=659
55.054401	326087.3125
57.070099	6202333.5
67.054298	1419384.625
68.0495	395303.40625
69.07	376957.59375
70.065201	22178336.0
71.085602	3913844.5
73.028397	357800.5
81.069901	1621048.75
83.085503	1020201.875
85.101196	1876334.75
88.075699	80336192.0
95.085503	3434200.5
97.101196	589375.0
106.086197	143572192.0
109.101097	1504761.0
123.116699	266964.5
183.174301	316606.09375
226.216202	436852.8125
227.2005	27861010.0
270.242706	5429833.0
288.253296	67618416.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842021
PEPMASS=230.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM876801 N,N-Dimethyldodecylamine N-oxide|Lauramine oxide|N,N-dimethyldodecan-1-amine oxide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCCCCCCCCC[N+](C)(C)[O-]
INCHI=InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3
INCHIAUX=SYELZBGXAIXKHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842021
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842021
SCANS=660
57.070099	14233625.0
58.0653	245292592.0
62.0602	30907248.0
69.07	957172.375
71.085602	9189711.0
83.085503	701718.375
85.101196	3426840.75
212.237305	18598900.0
213.244705	911037.875
230.247894	484792064.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842022
PEPMASS=512.96
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM876951 Perfluorodecanoic acid|Perfluorocapric acid|2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI=InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)
INCHIAUX=PCIUEQPBYFRTEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842022
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842022
SCANS=661
168.989395	3860767.0
196.984207	137274.09375
218.986206	5900840.0
268.983093	5020737.0
318.979492	782788.625
468.970093	16139342.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842023
PEPMASS=312.973
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM877154 Perfluorohexanoic acid|2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI=InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)
INCHIAUX=PXUULQAPEKKVAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842023
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842023
SCANS=662
225.990402	39967.898438
268.983093	4558457.5
312.972687	80660.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842026
PEPMASS=233.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM877701 Diuron|3-(3,4-dichlorophenyl)-1,1-dimethylurea [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
INCHI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIAUX=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842026
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842026
SCANS=665
56.013302	619113.875
72.044502	168621104.0
159.971603	4636889.5
187.966507	2111818.25
233.024399	102008048.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842027
PEPMASS=231.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM877753 Diuron|3-(3,4-dichlorophenyl)-1,1-dimethylurea [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
INCHI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIAUX=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842027
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842027
SCANS=666
111.984901	3076.399902
149.975296	124938.203125
159.972702	158209.5
185.951996	551788.875
217.9776	5670.399902
231.009796	1468783.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842028
PEPMASS=305.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM877901 Diazinone|diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-$l^{5}-phosphane [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOP(=S)(OCC)OC1=CC(C)=NC(=N1)C(C)C
INCHI=InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIAUX=FHIVAFMUCKRCQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842028
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842028
SCANS=667
70.065201	5021269.5
84.044403	14476990.0
96.950798	18479134.0
98.096497	774436.375
98.9842	2947699.75
100.021599	19003216.0
109.004898	5305052.5
110.9664	2241385.0
112.999901	718044.625
114.961403	88218576.0
124.982002	3123911.5
128.977005	4804262.0
142.992905	1390553.25
153.102295	222463184.0
168.072205	1223011.125
169.079407	399420864.0
171.024002	3022094.25
181.133606	7496407.0
197.110703	1621660.25
231.0354	1204945.375
249.045807	2112411.5
277.077209	3231589.0
305.10849	523535232.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842029
PEPMASS=194.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM878003 Iminostilbene|11H-benzo[b][1]benzazepine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N1C2=CC=CC=C2C=CC2=CC=CC=C12
INCHI=InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
INCHIAUX=LCGTWRLJTMHIQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842029
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842029
SCANS=668
107.072998	2185567.25
116.0494	548494.375
121.088402	1206659.625
122.096397	597349.1875
134.059998	8336349.5
165.070007	699781.5
167.085495	1556199.25
177.069702	1012432.625
179.072998	5563716.0
192.080597	676425.375
193.088806	11850956.0
194.096497	530985216.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842030
PEPMASS=277.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM878101 Triethylcitrate|triethyl 2-hydroxypropane-1,2,3-tricarboxylate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
INCHI=InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
INCHIAUX=DOOTYTYQINUNNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842030
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842030
SCANS=669
68.9972	2674777.0
87.007599	896393.625
101.023399	466186.8125
105.018204	4557394.0
111.007698	2206162.75
115.039001	5845899.5
119.033897	766775.625
129.018204	8314084.5
133.0495	12493409.0
139.002594	4649735.5
143.033905	85830.796875
147.064896	199236.59375
157.049606	77183992.0
167.033905	292551.90625
185.044601	989736.1875
189.075699	476963.8125
203.0914	9309384.0
213.075699	906492.625
277.127991	92432.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842031
PEPMASS=297.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM878201 Imazalil|1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1
INCHI=InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
INCHIAUX=PZBPKYOVPCNPJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842031
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842031
SCANS=670
53.002399	1298478.5
67.041702	454146.0
69.0448	39499284.0
81.0448	9072493.0
82.052597	883909.6875
82.065201	1911444.625
109.076103	13798162.0
129.070007	517140.59375
137.015305	502741.3125
138.022705	264106.0
141.069901	1768458.0
149.015396	574906.1875
150.023193	1019918.625
158.976395	61003316.0
163.031006	393218.90625
164.038498	1647879.625
172.992004	13328183.0
175.030807	897474.1875
176.038803	15583439.0
182.976303	710233.3125
184.992096	2960823.5
186.971298	1293102.0
199.007599	1932692.0
200.986893	19663006.0
203.037094	705967.875
211.007507	2008843.375
229.018295	755344.0
255.008698	17504950.0
297.055786	247782784.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842032
PEPMASS=434.931
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM878353 Fipronil|5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F
INCHI=InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIAUX=ZOCSXAVNDGMNBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842032
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842032
SCANS=671
81.9739	27994.0
143.005203	83659.101562
148.991394	32452.0
150.003296	136447.0
160.001404	22536.800781
162.003799	21628.099609
163.011307	538489.8125
170.009796	1407118.375
172.982895	19996.400391
182.009796	821485.375
183.017593	4985883.5
201.998505	89166.203125
208.958298	99080.796875
212.949203	253720.5
214.989594	28882.900391
216.978806	133409.90625
217.986404	1164941.875
223.983307	86857.601562
227.983398	25546.199219
228.943695	29775.199219
233.981293	216619.796875
235.955795	39381.398438
236.997696	20765.699219
242.984894	172003.5
243.989594	1601487.0
244.921402	31602.699219
245.981903	22429.5
249.958603	11509768.0
253.986694	398818.6875
255.9897	34149.601562
262.952393	34319.398438
267.989594	921319.1875
271.984497	97354.0
277.9534	5181366.5
278.996613	31722.0
280.957092	484814.1875
281.992615	1794218.875
283.000793	32445.300781
287.9617	573088.5
303.956696	108263.898438
317.969299	3545735.75
329.959686	19401500.0
332.963501	447585.1875
348.932892	80626.203125
350.987488	157033.5
364.928314	107610.398438
365.936096	983188.875
398.954895	2445299.25
434.93161	2803552.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842033
PEPMASS=201.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM878401 4-Amino-N,N-dimethylbenzenesulfonamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)S(=O)(=O)C1=CC=C(N)C=C1
INCHI=InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3
INCHIAUX=BABGMPQXLCJMSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842033
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842033
SCANS=672
53.038799	81803.203125
55.018101	83800.796875
65.038696	2070017.75
68.049599	2125812.5
69.0336	95160.898438
78.033897	231924.09375
79.017799	323731.09375
80.0495	248804.59375
92.0495	23534666.0
95.036598	89778.101562
96.044296	299572.6875
108.044403	26327126.0
110.060097	2363322.25
120.055603	441535.59375
130.981995	90284.296875
144.997498	81986.296875
156.011307	70716040.0
201.069199	3943650.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842034
PEPMASS=167.994
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM878502 2-Mercaptobenzothiazole|3H-1,3-benzothiazole-2-thione [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=SC1=NC2=CC=CC=C2S1
INCHI=InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
INCHIAUX=YXIWHUQXZSMYRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842034
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842034
SCANS=673
65.038597	200578.5
92.0495	1690976.125
104.0495	167253.5
109.010597	1294547.25
110.018501	468535.1875
124.0215	2297885.0
135.013702	3011605.75
136.0215	2062629.125
140.982407	209110.90625
167.993607	102327456.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842035
PEPMASS=165.979
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM878551 2-Mercaptobenzothiazole|3H-1,3-benzothiazole-2-thione [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=SC1=NC2=CC=CC=C2S1
INCHI=InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
INCHIAUX=YXIWHUQXZSMYRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842035
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842035
SCANS=674
134.006897	1477339.75
164.971207	14153.299805
165.979095	10395167.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842036
PEPMASS=150.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM878603 2-Methylbenzothiazole|2-methyl-1,3-benzothiazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=NC2=CC=CC=C2S1
INCHI=InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
INCHIAUX=DXYYSGDWQCSKKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842036
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842036
SCANS=675
59.049301	11075.599609
65.038696	4865.600098
92.049599	14923.200195
105.0336	10521.099609
107.0494	3948.600098
109.010803	34223.300781
110.060097	38514.898438
117.057297	13767.5
120.044502	136738.0
124.021698	11388.099609
134.006104	3427.300049
134.059906	3300.899902
152.016693	849428.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842037
PEPMASS=275.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM878701 Phenylbenzimidazolesulfonic acid|2-phenyl-3H-benzimidazol-1-ium-5-sulfonate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)C1=CC=C2N=C(NC2=C1)C1=CC=CC=C1
INCHI=InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)
INCHIAUX=UVCJGUGAGLDPAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842037
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842037
SCANS=676
80.0495	48281.601562
92.0494	53565.0
108.044403	215259.09375
182.083801	102734.296875
193.076096	240308.203125
194.083893	4319566.0
195.091705	1137100.0
210.078705	135681.40625
211.086594	706983.125
226.0737	1064267.375
275.048401	31359436.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842038
PEPMASS=273.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM878751 Phenylbenzimidazolesulfonic acid|2-phenyl-3H-benzimidazol-1-ium-5-sulfonate [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)C1=CC=C2N=C(NC2=C1)C1=CC=CC=C1
INCHI=InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)
INCHIAUX=UVCJGUGAGLDPAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842038
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842038
SCANS=677
193.077194	1992069.625
208.064407	5873.600098
209.071594	23246.699219
273.034088	2526311.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842039
PEPMASS=202.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM878801 Thiabendazole|4-(1H-benzimidazol-2-yl)-1,3-thiazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N1C2=CC=CC=C2N=C1C1=CSC=N1
INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842039
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842039
SCANS=678
92.0494	419478.90625
131.060303	861987.625
143.060394	229749.40625
158.071396	473623.3125
175.032501	17600992.0
202.043304	212963824.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842040
PEPMASS=214.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM878901 N-Butylbenzenesulfonamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCNS(=O)(=O)C1=CC=CC=C1
INCHI=InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
INCHIAUX=IPRJXAGUEGOFGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842040
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842040
SCANS=679
51.023102	695666.375
53.038799	6683069.0
55.018002	342461.0
57.070099	4449322.5
72.080803	2021391.75
77.038597	14576003.0
79.054298	267017.0
81.033501	862074.375
81.069901	276327.6875
94.041298	1855146.0
95.049202	27000330.0
105.0448	9402063.0
109.064796	359018.3125
141.000397	57023492.0
149.023407	67949.0
158.0271	38687440.0
173.026794	207274.40625
214.0896	5499700.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842041
PEPMASS=284.961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM879001 Tris(2-chloroethyl)phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=ClCCOP(=O)(OCCCl)OCCCl
INCHI=InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
INCHIAUX=HQUQLFOMPYWACS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842041
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842041
SCANS=680
59.049301	96679.703125
62.999699	73760288.0
80.973701	232579.0
98.9842	61173524.0
116.950302	218248.203125
116.994698	180813.0
124.999802	29336842.0
131.010498	80906.5
160.976395	33249798.0
186.992096	7076618.5
222.968796	37513632.0
248.984406	394194.1875
284.961212	57804840.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842042
PEPMASS=192.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM879201 Carbendazim|Methyl N-(1H-benzimidazol-2-yl)carbamate|methyl N-(1H-benzimidazol-2-yl)carbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC(=O)NC1=NC2=CC=CC=C2N1
INCHI=InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
INCHIAUX=TWFZGCMQGLPBSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842042
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842042
SCANS=681
92.049599	190583.09375
132.055603	1291939.25
133.063293	670154.625
135.055405	266139.40625
160.050507	186714176.0
192.076706	81890328.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842043
PEPMASS=242.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM879401 Terbutryn|2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNC1=NC(NC(C)(C)C)=NC(SC)=N1
INCHI=InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIAUX=IROINLKCQGIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842043
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842043
SCANS=682
57.070099	4170809.5
68.024399	9523963.0
71.060402	33854196.0
74.005898	5903628.5
85.050903	4695325.5
91.032402	71923960.0
96.055603	34648244.0
102.037201	4054462.5
110.046204	3260140.0
113.082199	8580890.0
116.027702	15780197.0
138.077393	28140080.0
144.059006	17759766.0
158.0495	29634770.0
171.057205	1781278.125
186.080795	743491776.0
242.143402	496634112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842044
PEPMASS=327.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM879502 Triphenylphosphate|Triphenyl phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1
INCHI=InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H
INCHIAUX=XZZNDPSIHUTMOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842044
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842044
SCANS=683
51.023201	2053495.5
53.038799	6541139.5
65.038696	676248.375
77.038597	15966179.0
81.033501	843904.625
93.033501	845879.8125
94.041298	2831454.5
95.049202	32800218.0
98.9842	634393.1875
105.044701	9572753.0
109.064796	695526.375
121.028397	706113.1875
138.994293	1119828.0
151.054199	1583879.25
152.062103	54358028.0
153.069901	49208336.0
157.004807	1025422.375
168.057007	14753809.0
169.064804	5836486.5
170.072693	848712.375
171.080505	6824129.5
175.015503	4787705.5
179.060303	1905563.25
181.075806	595139.625
187.030899	2285723.5
202.077606	1820660.75
215.025696	14968256.0
216.033798	797431.625
226.076797	517241.59375
227.085602	4209924.5
228.093399	18710950.0
229.101303	9168652.0
233.036301	70725072.0
244.088104	664209.3125
247.051895	4197122.5
251.046799	37502948.0
291.057709	906037.8125
309.06781	2927573.75
327.078186	455436864.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842045
PEPMASS=214.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM879601 Octhilinone|2-Octyl-4-isothiazolin-3-one|2-Octyl-1,2-thiazol-3-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCCCCCN1SC=CC1=O
INCHI=InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIAUX=JPMIIZHYYWMHDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842045
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842045
SCANS=684
57.070099	69374736.0
58.995201	775342.0
71.085602	71046880.0
83.990196	764047.625
84.974197	813966.125
102.000801	422698912.0
214.126007	251384144.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842046
PEPMASS=192.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM879706 DEET|N,N-diethyl-3-methylbenzamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCN(CC)C(=O)C1=CC(C)=CC=C1
INCHI=InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
INCHIAUX=MMOXZBCLCQITDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842046
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842046
SCANS=685
65.038696	3110473.75
67.054298	1040276.625
72.044403	30714096.0
72.080803	3339059.5
91.054199	29608292.0
95.049202	889548.125
100.075699	38126728.0
108.0569	1241976.125
109.064796	28613950.0
118.065102	993342.625
119.049103	710356416.0
123.080597	794422.875
192.138306	571228096.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842047
PEPMASS=254.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM879801 Irgarol|Cybutryne|2-N-tert-butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CSC1=NC(NC2CC2)=NC(NC(C)(C)C)=N1
INCHI=InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIAUX=HDHLIWCXDDZUFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842047
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842047
SCANS=686
56.049702	6958568.5
57.070099	2639201.25
58.0653	2644067.0
68.024399	2587194.5
70.0401	858560.3125
74.005898	6406301.5
81.044899	1720909.5
83.060402	39314048.0
87.026299	3486048.75
89.042	954693.375
91.032501	53266060.0
108.055702	22661518.0
114.0121	1699957.875
114.0373	4300792.0
116.027702	10971611.0
125.082199	16234383.0
127.0075	467386.59375
131.063705	518768.09375
150.077499	6646077.0
152.093201	1177219.75
156.033905	6249075.0
156.059006	12627126.0
158.0495	1767966.875
170.0495	3831645.0
171.070007	2014039.5
198.080902	446362240.0
239.120407	449444.40625
254.143494	359910464.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842048
PEPMASS=120.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM879903 Benzotriazole|1H-Benzotriazole|2H-benzotriazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=N1N=NC2=CC=CC=C12
INCHI=InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIAUX=QRUDEWIWKLJBPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842048
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842048
SCANS=687
65.038696	2813137.25
92.0495	3202681.0
120.055603	84611336.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842049
PEPMASS=255.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM880001 2-Isopropylthioxanthone|2-propan-2-ylthioxanthen-9-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)C1=CC2=C(SC3=CC=CC=C3C2=O)C=C1
INCHI=InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3
INCHIAUX=KTALPKYXQZGAEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842049
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842049
SCANS=688
184.034103	3938482.75
185.041794	943083.375
213.036896	260258720.0
239.053101	774639.0
240.060806	1226000.375
255.083893	330126336.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842050
PEPMASS=134.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM880101 5-Methylbenzotriazole|5-Methyl-1H-benzotriazole|5-Methyl-2H-benzotriazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC=C2NN=NC2=C1
INCHI=InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIAUX=LRUDIIUSNGCQKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842050
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842050
SCANS=689
53.0387	1290617.25
77.038597	6866726.5
79.054199	61014684.0
80.0495	1199882.875
89.038498	1140185.5
95.049103	7915908.5
96.044502	1454701.125
105.044701	2410916.5
106.065102	35028536.0
134.071198	843967360.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842051
PEPMASS=309.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM880203 Benzophenone-4|Sulisobenzone|5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC(O)=C(C=C1S(O)(=O)=O)C(=O)C1=CC=CC=C1
INCHI=InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
INCHIAUX=CXVGEDCSTKKODG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842051
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842051
SCANS=690
55.018101	13388.400391
68.9972	27376.199219
77.038696	17141.699219
79.017899	29004.099609
95.049202	47138.601562
97.028503	79129.601562
105.033501	426811.8125
107.012802	21238.400391
119.012802	10582.900391
121.028297	29714.5
122.036201	6305.700195
123.007599	12639.0
125.0233	24929.599609
128.062103	5586.200195
133.999802	13148.900391
135.007706	479687.8125
141.018204	27866.099609
141.069901	60237.800781
149.023697	12087.400391
151.039001	69814.101562
152.010498	24052.0
153.069702	6808.100098
155.034103	4381.299805
167.034103	19354.300781
169.064896	10847.599609
183.028793	11804.799805
183.044098	13993.900391
197.059799	56522.800781
198.969604	409131.5
211.039001	125808.101562
212.046906	40430.199219
227.070206	18564.800781
228.041306	32194.0
230.995895	3702482.0
243.065308	101160.796875
291.032593	16182.5
309.042908	3328385.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842052
PEPMASS=307.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM880251 Benzophenone-4|Sulisobenzone|5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COC1=CC(O)=C(C=C1S(O)(=O)=O)C(=O)C1=CC=CC=C1
INCHI=InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
INCHIAUX=CXVGEDCSTKKODG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842052
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842052
SCANS=691
122.000397	94520.796875
145.029495	199094.5
149.024506	29066.400391
149.996002	101746.703125
154.042297	56365.0
155.0504	40405.199219
157.968002	35999.898438
158.037506	104375.101562
169.029694	33467.800781
182.037399	1055429.75
183.045105	139370.09375
184.052902	173109.203125
185.962906	148959.59375
186.032303	36303.0
197.024796	50250.0
198.032394	131388.0
199.039993	158525.5
200.047897	434588.5
200.986298	78946.898438
201.9944	37012.0
210.032303	663943.6875
211.040207	2043986.75
212.048096	433143.40625
213.957794	498722.0
226.027496	56098.199219
227.071396	2336224.5
228.042892	1459798.625
228.981293	850039.3125
263.002014	384800.40625
264.009888	462057.0
275.002106	31609.0
290.997009	1352378.125
292.004791	241342.796875
307.028198	25332260.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842053
PEPMASS=194.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM880301 Ethyl-4-dimethylaminobenzoate|Ethyl 4-dimethylaminobenzoate|Ethyl 4-(dimethylamino)benzoate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOC(=O)C1=CC=C(C=C1)N(C)C
INCHI=InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3
INCHIAUX=FZUGPQWGEGAKET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842053
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842053
SCANS=692
107.072998	5277933.0
121.0886	3452225.5
122.096397	2585281.25
134.059998	23109162.0
135.067795	1338873.875
148.075699	717691.375
150.054901	2258841.0
151.062805	88518248.0
164.070496	2018597.875
166.086304	132178224.0
178.085907	1324226.75
179.094101	81803512.0
194.117493	315376800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842054
PEPMASS=281.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM880402 3-Iodopropynyl butylcarbamate|3-iodoprop-1-ynyl N-butylcarbamate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCNC(=O)OC#CCI
INCHI=InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,5-6H2,1H3,(H,10,11)
INCHIAUX=DNKGZSOYWMQDTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842054
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842054
SCANS=693
53.002399	36924.898438
55.018002	594940.5
57.07	5691561.5
68.049599	43614.398438
74.023697	155377.40625
86.096397	154058.90625
88.039398	63853.101562
96.080803	54283.800781
100.0756	136781.296875
110.096497	35045.800781
116.070602	61870.5
126.903801	61069.199219
155.093994	228859.09375
164.919601	23471234.0
166.935196	98409.203125
181.946198	51860.101562
182.930099	42852.699219
238.008698	37725.800781
281.998596	627272.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842055
PEPMASS=172.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM880502 p-Toluenesulfonamide|4-methylbenzenesulfonimidic acid|4-methylbenzenesulfonimidic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC=C(C=C1)S(N)(=O)=O
INCHI=InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
INCHIAUX=LMYRWZFENFIFIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842055
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842055
SCANS=694
55.018101	10838.0
55.054401	3158.100098
65.038696	74591.0
67.054298	39554.699219
72.044403	4496.100098
79.054199	3310.5
81.069801	3236.199951
89.070801	5835.799805
91.054199	711463.625
93.069801	3215.300049
95.049202	19717.0
109.064796	543505.625
111.044098	2915.699951
119.060402	638932.125
130.981903	3552.600098
155.016098	457794.1875
158.988297	3678.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842056
PEPMASS=399.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM880602 Tri(butoxyethyl)phosphate|Tris(2-butoxyethyl) phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
INCHI=InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3
INCHIAUX=WTLBZVNBAKMVDP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842056
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842056
SCANS=695
53.038799	600191.8125
55.054401	18882920.0
57.070099	49134664.0
59.049301	3910319.5
83.085503	12139197.0
89.059799	450968.6875
98.9842	14932583.0
101.0961	12755618.0
124.999802	3528435.25
143.010406	6689065.5
145.122803	95874.796875
151.015701	102165.703125
169.026001	124308.796875
199.072998	32104290.0
225.088593	1057697.125
243.099304	1032410.6875
255.135803	210336.09375
299.161896	46682764.0
343.187988	176916.203125
399.250793	35219552.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842057
PEPMASS=314.985
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM880703 Triclocarban|1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1
INCHI=InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIAUX=ICUTUKXCWQYESQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842057
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842057
SCANS=696
65.038696	33740.398438
92.0494	34626.601562
93.057297	8486202.0
98.999603	87584.5
126.010498	2661946.5
127.018303	17371686.0
128.026093	14351087.0
132.960495	71417.203125
154.005402	1177073.375
159.971497	1472317.125
161.987106	14567645.0
187.9664	619110.625
314.985291	30669090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842058
PEPMASS=312.971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM880751 Triclocarban|1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1
INCHI=InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIAUX=ICUTUKXCWQYESQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842058
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842058
SCANS=697
123.995499	89544.0
126.0112	648563.125
159.972702	6672876.0
312.970886	230709.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842059
PEPMASS=267.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM880801 Tri-isobutylphosphate|Triisobutyl phosphate|Tris(2-methylpropyl) phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)COP(=O)(OCC(C)C)OCC(C)C
INCHI=InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3
INCHIAUX=HRKAMJBPFPHCSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842059
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842059
SCANS=698
57.070099	8165348.5
80.973701	774071.3125
98.9842	362643968.0
116.994797	1483743.375
131.0103	1921349.5
155.046799	14322667.0
211.109406	5332777.0
267.172394	556600.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842060
PEPMASS=428.891
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM880902 TDCPP|Tris(1,3-dichloropropan-2-yl) phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl
INCHI=InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2
INCHIAUX=ASLWPAWFJZFCKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842060
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842060
SCANS=699
74.999702	417552.1875
98.9842	3299894.75
116.994698	15765.0
131.010605	17499.599609
136.999802	15477.5
158.074005	3531.600098
172.976593	7637.5
206.023499	3864.600098
208.953293	602551.125
282.945496	3669.600098
318.922394	616206.5
428.891693	202213.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842061
PEPMASS=327.008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM881002 Tris(1-chloro-2-propyl)phosphate|Tris(1-chloropropan-2-yl) phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
INCHI=InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3
INCHIAUX=KVMPUXDNESXNOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842061
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842061
SCANS=700
77.015297	451955.6875
80.973503	258462.5
98.9842	104550232.0
116.994698	297422.40625
131.0103	446653.59375
139.015503	167971.90625
174.992203	20160226.0
251.000198	14892229.0
327.008301	3043875.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842062
PEPMASS=207.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM881155 2-Naphthalene sulfonic acid|Naphthalene-2-sulfonic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)C1=CC2=CC=CC=C2C=C1
INCHI=InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
INCHIAUX=KVBGVZZKJNLNJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842062
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842062
SCANS=701
118.992401	94458.703125
143.050201	10664501.0
207.012207	43466204.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842063
PEPMASS=391.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM881201 Hexa(methoxymethyl)melamine|2-N,2-N,4-N,4-N,6-N,6-N-hexakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC
INCHI=InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3
INCHIAUX=BNCADMBVWNPPIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842063
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842063
SCANS=702
69.0448	2482596.75
80.024696	579790.375
82.0401	157134.796875
96.055603	1857941.25
123.066498	418752.8125
148.061996	479817.5
150.077393	441201.09375
177.088394	124885992.0
191.104401	276682.5
193.119904	1291830.125
207.098999	41221656.0
209.1147	1178709.25
221.115097	135886.703125
223.130203	320222.1875
239.125107	580827.1875
253.140793	3558293.5
269.135712	1897769.25
283.151489	62012404.0
285.167297	129569.0
301.162201	3010972.0
315.177887	2627204.25
329.193695	1713335.5
345.188202	345967.8125
359.20401	12364200.0
377.2146	2813683.75
391.229889	1761142.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842064
PEPMASS=279.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM881301 Triphenylphosphine oxide|Diphenylphosphorylbenzene [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
INCHI=InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
INCHIAUX=FIQMHBFVRAXMOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842064
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842064
SCANS=703
77.039001	2660580.75
95.004501	1686122.75
95.049103	1796848.375
128.062103	1403155.125
129.069702	1981625.375
141.009796	2206018.0
154.077393	1275669.0
171.035706	3264421.75
173.051498	22824944.0
183.035706	3449903.0
201.046295	181014064.0
219.0569	216666144.0
233.072495	33938260.0
278.085602	961708.875
279.093292	842304960.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842065
PEPMASS=153.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM881401 2-Isopropyl-6-methyl-pyrimidin-4-ol|6-Methyl-2-propan-2-yl-1H-pyrimidin-4-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)C1=NC(O)=CC(C)=N1
INCHI=InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
INCHIAUX=AJPIUNPJBFBUKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842065
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842065
SCANS=704
70.065201	15702509.0
84.044403	61596544.0
136.075607	320907.3125
138.078293	404626.3125
153.102203	298385632.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842066
PEPMASS=251.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM881501 Diphenylphosphate|Diphenyl hydrogen phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1
INCHI=InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)
INCHIAUX=ASMQGLCHMVWBQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842066
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842066
SCANS=705
50.015301	93551.398438
53.038799	1167803.125
77.038597	2136487.75
81.0336	138553.59375
94.041298	365483.6875
95.049202	6713321.5
98.9842	114303.296875
105.044701	1426512.875
109.064697	65993.703125
129.009995	70208.5
151.053894	59386.699219
152.062103	2877919.0
153.069901	4202043.5
157.004898	263347.1875
168.0569	300612.09375
169.064804	234161.703125
171.080399	253115.40625
175.015503	1990930.625
179.060303	68074.601562
181.075806	69410.398438
215.025604	410639.0
233.036301	2950708.0
251.046799	31530964.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842067
PEPMASS=249.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM881554 Diphenylphosphate|Diphenyl hydrogen phosphate [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1
INCHI=InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)
INCHIAUX=ASMQGLCHMVWBQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842067
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842067
SCANS=706
154.990402	4409939.5
173.0009	332221.3125
249.032196	89943640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842068
PEPMASS=200.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM881601 N-Ethyl-o-toluenesulfonamide|N-ethyl-2-methylbenzenesulfonamide [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCNS(=O)(=O)C1=C(C)C=CC=C1
INCHI=InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3
INCHIAUX=NATWUQFQFMZVMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842068
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842068
SCANS=707
53.038799	102982.398438
55.018101	543678.6875
65.038696	6098354.5
67.054298	3079796.75
77.038696	234444.09375
91.054199	49925056.0
95.049103	969386.875
108.0569	1221714.0
109.064796	37679920.0
119.060402	48201572.0
120.057503	271040.59375
123.080399	238903.59375
155.016098	84602040.0
172.042496	185060.5
187.042404	241819.09375
200.074005	7357983.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842069
PEPMASS=182.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM881701 2-(Methylthio)benzothiazole|2-methylsulfanyl-1,3-benzothiazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CSC1=NC2=CC=CC=C2S1
INCHI=InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
INCHIAUX=UTBVIMLZIRIFFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842069
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842069
SCANS=708
109.010498	166779.0
135.013702	705946.125
136.021606	269312.3125
166.985794	16001314.0
182.009201	79143616.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842070
PEPMASS=149.977
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM881901 Methylchloroisothiazolinone|5-Chloro-2-methyl-4-isothiazolin-3-one|5-Chloro-2-methyl-1,2-thiazol-3-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN1SC(Cl)=CC1=O
INCHI=InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
INCHIAUX=DHNRXBZYEKSXIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842070
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842070
SCANS=709
58.0289	357062.3125
58.995201	230209.5
59.990398	195457.5
63.9949	78063.703125
66.010597	74355.296875
70.995102	419246.09375
78.010498	264165.5
78.940399	133371.296875
86.005898	302149.6875
87.013702	78764.296875
92.955902	124925.0
94.971703	314053.1875
95.990196	609241.6875
102.940399	80530.898438
102.994598	180093.40625
104.956001	529567.375
106.005402	193761.703125
106.971703	497389.0
114.000801	79899.296875
115.008698	1288068.125
116.997597	150427.203125
118.935303	685589.625
120.950897	457264.0
121.982399	98308.296875
132.950897	314672.0
134.953995	428210.1875
149.977493	61362776.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842071
PEPMASS=136.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM882102 Benzothiazole|1,3-benzothiazole [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=S1C=NC2=CC=CC=C12
INCHI=InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
INCHIAUX=IOJUPLGTWVMSFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842071
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842071
SCANS=710
65.038803	125672.203125
109.010597	952605.625
136.021393	125488040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842072
PEPMASS=136.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM882201 4-Isopropylaniline|4-propan-2-ylaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC(C)C1=CC=C(N)C=C1
INCHI=InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIAUX=LRTFPLFDLJYEKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842072
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842072
SCANS=711
77.038498	52094.101562
79.054199	48073.0
91.054199	768169.375
93.057404	81132.0
94.065102	7940267.5
95.049103	80826.796875
103.054298	39601.5
104.061996	79022.5
117.069901	106546.601562
119.085503	71423.898438
120.080902	69106.0
121.0886	316732.1875
136.112	35859844.0
147.091599	139056.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842073
PEPMASS=183.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM882351 2,4-Dinitrophenol [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O
INCHI=InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
INCHIAUX=UFBJCMHMOXMLKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842073
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842073
SCANS=712
79.017303	56423.601562
95.012497	544152.125
97.028099	40399.199219
109.0159	331489.90625
123.008301	1709976.125
125.011398	84719.296875
137.011795	494922.3125
153.006805	1736880.5
183.004807	12003717.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842074
PEPMASS=122.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM882401 2,6-Xylidine|2,6-Dimethylaniline [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC=CC(C)=C1N
INCHI=InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3
INCHIAUX=UFFBMTHBGFGIHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842074
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842074
SCANS=713
77.038498	472637.8125
79.054199	3421310.0
95.049103	472481.59375
103.054199	1840410.0
105.069901	43493848.0
106.064903	415929.0
107.072998	24737370.0
120.056999	309716.6875
120.080803	625256.875
122.096397	168795920.0
133.076004	1843443.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842075
PEPMASS=230.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM882501 Icaridin|Butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCC(C)OC(=O)N1CCCCC1CCO
INCHI=InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3
INCHIAUX=QLHULAHOXSSASE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842075
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842075
SCANS=714
56.049702	1418593.625
57.033699	792033.125
57.07	1919455.125
67.054298	9378628.0
69.07	1901789.125
70.065201	3043828.0
71.049202	16766596.0
83.085602	981653.1875
84.080803	9380080.0
93.069901	2454326.0
95.085503	25282246.0
112.112099	32861584.0
113.0961	8945846.0
128.070602	13229252.0
130.122696	486590432.0
156.102005	31385888.0
174.112595	23114636.0
186.185303	2046713.0
230.175201	16108737.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842076
PEPMASS=215.978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM882601 2-Benzothiazolesulfonic acid|Benzothiazole-2-sulfonic acid|1,3-benzothiazole-2-sulfonic acid [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)C1=NC2=CC=CC=C2S1
INCHI=InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)
INCHIAUX=ZCXGMSGCBDSEOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842076
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842076
SCANS=715
68.049599	15254.700195
78.033897	126186.796875
82.995003	11420.0
90.033798	110213.703125
92.0495	368399.8125
94.995003	44174.898438
96.044403	66597.703125
98.005997	17403.0
106.028702	674419.375
106.995003	25585.599609
108.998001	11785.0
109.010696	86233.601562
110.005898	67477.203125
114.967102	116706.796875
122.005898	76233.703125
124.021599	361538.3125
124.039299	20154.099609
134.005905	2660213.5
135.013397	36965.5
136.021301	24970.699219
138.000793	90190.703125
141.977997	340429.59375
150.001099	35398.601562
151.008606	16558.900391
152.016495	2174224.25
153.977997	629888.125
162.011993	216554.703125
169.9729	1543235.75
215.978394	9891665.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842077
PEPMASS=213.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM882651 2-Benzothiazolesulfonic acid|Benzothiazole-2-sulfonic acid|1,3-benzothiazole-2-sulfonic acid [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OS(=O)(=O)C1=NC2=CC=CC=C2S1
INCHI=InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)
INCHIAUX=ZCXGMSGCBDSEOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842077
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842077
SCANS=716
134.006897	14585956.0
150.001907	2653351.75
213.963806	16551098.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842078
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM882702 Genistein|5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842078
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842078
SCANS=717
67.017899	194099.296875
68.9972	709705.3125
91.054199	2271452.0
95.012802	148849.59375
107.049202	172963.5
111.007698	409819.40625
119.049202	1144220.625
121.028503	487032.3125
131.049103	465139.8125
131.085495	161931.203125
133.028503	189820.203125
135.044098	197865.796875
137.0233	191436.09375
141.069794	635256.1875
145.028397	2190079.5
145.065002	331383.40625
147.044098	223557.296875
147.080505	248948.703125
149.0233	3512433.0
150.031006	162173.0
153.018204	9612840.0
159.044098	1320817.75
159.080505	276952.8125
165.018295	950891.625
169.064804	1528115.625
173.059799	303535.59375
175.0755	222252.296875
183.0289	153379.40625
183.0439	230588.09375
187.038605	385640.59375
187.075394	799418.5
197.059692	1693969.125
200.047104	224234.40625
201.054596	299204.0
213.054703	174406.90625
215.070206	8033767.5
225.054596	624065.375
227.070496	252171.09375
243.065308	5844518.0
253.0495	2589259.25
271.060089	144443568.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842079
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM882751 Genistein|5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842079
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842079
SCANS=718
132.0215	82133.703125
133.029404	953899.125
135.008698	114793.601562
135.045105	178868.796875
151.003693	76325.796875
155.050201	87789.898438
157.029602	143770.703125
157.065903	53434.0
159.045197	393112.5
161.024704	52266.398438
167.050201	26769.699219
169.065994	149617.59375
171.044998	44951.300781
173.060699	48546.5
176.011795	26020.699219
180.058105	232644.90625
181.065903	385163.40625
182.037292	35244.300781
183.045197	273936.3125
195.045105	47435.601562
196.053101	179146.90625
197.060898	176902.59375
199.0401	138410.703125
201.055801	310162.6875
213.055603	113779.296875
223.040298	44651.0
224.048096	308944.09375
225.055893	240167.296875
227.035095	97043.203125
240.042404	85416.0
241.050797	116528.203125
268.037415	42487.800781
269.045593	21289814.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842080
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM882802 Daidzein|7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842080
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842080
SCANS=719
55.018101	212761.40625
68.9972	382456.8125
81.033501	187903.796875
91.054199	2022241.125
105.033501	225105.796875
119.049202	1248069.25
121.028397	548606.8125
128.061996	593438.6875
129.069901	1209743.75
131.049194	348191.90625
131.085602	266203.59375
133.028397	1015218.8125
134.036194	206715.5
137.0233	9905683.0
141.069901	214540.5
143.085693	629384.125
145.028397	1972545.0
149.0233	839198.125
152.062103	309062.8125
153.069794	2091100.125
157.064896	1721631.125
165.070007	386024.59375
169.064804	261304.703125
171.080399	1675651.625
181.064804	4100837.5
182.072495	224017.40625
184.052307	380057.5
185.059799	498658.6875
197.059799	379490.5
198.067703	309040.40625
199.075394	17214410.0
209.059692	748877.875
209.070908	359218.3125
210.067902	262891.8125
211.075195	564268.375
226.062195	255319.0
227.070297	7596193.5
237.054596	3389295.75
255.065201	176794752.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842081
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM882851 Daidzein|7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842081
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842081
SCANS=720
132.021393	82825.796875
133.029297	290504.59375
135.008698	301494.3125
153.019104	34520.398438
160.016495	31911.300781
169.065994	130513.296875
180.057907	109176.898438
181.065796	69921.5
183.044601	36049.800781
195.045395	61923.199219
196.052994	178765.09375
197.060898	249743.90625
208.052994	365450.59375
209.060699	521835.90625
210.031998	34194.398438
211.039993	51815.300781
223.039902	188130.09375
224.047897	667013.6875
225.055695	328288.6875
252.042999	186405.40625
253.050598	26433456.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842082
PEPMASS=183.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM883101 Triethylphosphate|Triethyl phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCOP(=O)(OCC)OCC
INCHI=InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3
INCHIAUX=DQWPFSLDHJDLRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842082
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842082
SCANS=721
80.973396	955969.8125
81.981598	542119.1875
98.9841	483893632.0
116.994698	1605324.25
127.015503	182958080.0
131.010193	878951.375
155.046707	73527152.0
183.078094	16294011.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842083
PEPMASS=369.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM883201 Tricresylphosphate|Tri-o-cresyl phosphate|Tris(2-methylphenyl) phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=C(OP(=O)(OC2=C(C)C=CC=C2)OC2=C(C)C=CC=C2)C=CC=C1
INCHI=InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3
INCHIAUX=YSMRWXYRXBRSND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842083
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842083
SCANS=722
65.038696	7478796.0
77.038597	662546.625
79.054298	6176837.5
91.054199	45062512.0
95.049103	964945.375
105.069801	746656.5
107.049103	21482052.0
108.056999	890023.6875
109.064796	6173166.0
119.060402	3166215.0
141.069794	1805210.875
152.062195	978633.8125
153.009903	1356004.875
153.069901	4643327.0
154.017807	1667338.125
165.069901	43234232.0
166.077698	64675780.0
171.020798	594042.375
178.077606	1476796.25
179.085403	6142181.0
180.093307	1290568.625
181.101105	11147562.0
187.015503	935984.125
189.031097	3704083.75
195.080704	711339.8125
196.088303	8732537.0
197.096298	795987.3125
199.111694	3141494.75
215.062195	1340665.5
241.101196	5057482.0
243.057007	9345969.0
255.116699	2095677.5
256.124603	10069195.0
261.067596	44938748.0
271.148193	808657.875
275.083099	3241891.25
277.0625	616223.625
279.078186	15022648.0
333.104187	524646.875
351.114288	1432606.75
369.125214	333196768.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842084
PEPMASS=323.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM883301 Bis(2-ethylhexyl)phosphate|Bis(2-ethylhexyl) hydrogen phosphate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCC(CC)COP(O)(=O)OCC(CC)CCCC
INCHI=InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)
INCHIAUX=SEGLCEQVOFDUPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842084
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842084
SCANS=723
57.070099	592693.375
71.085602	890637.6875
98.9842	6920039.0
113.132599	42428.601562
116.994797	39000.101562
131.0103	65117.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842086
PEPMASS=282.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM883402 DCOIT|4,5-dichloro-2-octyl-1,2-thiazol-3-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCCCCCCCN1SC(Cl)=C(Cl)C1=O
INCHI=InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
INCHIAUX=PORQOHRXAJJKGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842086
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842086
SCANS=725
53.002399	308342.6875
55.054401	215212.703125
57.070099	22402594.0
69.07	227991.296875
71.085602	23764184.0
126.916901	510914.40625
134.953995	703752.125
151.912292	358097.3125
169.922806	94766344.0
282.048187	51421056.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842087
PEPMASS=497.946
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM883551 Perfluorooctanesulfonamide|1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI=InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)
INCHIAUX=RRRXPPIDPYTNJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842087
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842087
SCANS=726
118.991997	77940.703125
168.989197	164324.09375
218.986298	58082.101562
477.939911	74322.0
497.946594	11976163.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842089
PEPMASS=223.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM883701 Tetraglyme|1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=COCCOCCOCCOCCOC
INCHI=InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3
INCHIAUX=ZUHZGEOKBKGPSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842089
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842089
SCANS=728
59.049301	33807316.0
73.064903	56631.300781
89.0597	933895.6875
103.075401	25014652.0
133.085999	315837.59375
147.101593	1775645.375
223.154205	157031.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842090
PEPMASS=123.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM883903 4-(Dimethylamino)pyridine|4-Dimethylaminopyridine|N,N-dimethylpyridin-4-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CN(C)C1=CC=NC=C1
INCHI=InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3
INCHIAUX=VHYFNPMBLIVWCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842090
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842090
SCANS=729
79.041397	1767018.125
80.0494	4290446.5
107.060204	4696611.0
108.0681	7461184.5
123.0914	744835392.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842091
PEPMASS=176.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM884001 7-Amino-4-methylcoumarin|7-amino-4-methylchromen-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CC1=CC(=O)OC2=CC(N)=CC=C12
INCHI=InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
INCHIAUX=GLNDAGDHSLMOKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842091
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842091
SCANS=730
68.013298	766781.875
79.054298	684475.625
91.054298	1313512.0
93.057297	484958.1875
93.069801	734134.1875
103.054199	4709790.5
105.069901	4663552.5
109.064697	652272.8125
115.054199	9748562.0
117.057297	21936710.0
118.065201	582035.875
120.080803	41389352.0
130.065094	5115348.0
131.049194	1797069.5
131.072906	4135492.75
132.080795	12681677.0
133.052307	2224461.0
133.064896	1535973.875
134.060104	817806.0
143.060699	682887.625
148.075699	8032350.0
176.070602	478165248.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842092
PEPMASS=221.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM884101 2-(4-Morpholinyl)benzothiazole|4-(1,3-benzothiazol-2-yl)morpholine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1CN(CCO1)C1=NC2=CC=CC=C2S1
INCHI=InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2
INCHIAUX=VVUVJGRVEYHIHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842092
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842092
SCANS=731
109.010597	4748064.0
117.057404	2435960.0
124.021599	1820571.5
136.0215	19776370.0
144.068405	710953.8125
150.037292	26574392.0
175.0327	1585076.5
176.040298	896959.0
177.048096	80151576.0
190.056	799831.8125
203.063797	1417234.875
219.058701	851248.125
221.074402	615200960.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842093
PEPMASS=253.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM884202 2-Morpholinothiobenzothiazole|2-(Morpholinothio)benzothiazole|4-(1,3-benzothiazol-2-ylsulfanyl)morpholine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1CN(CCO1)SC1=NC2=CC=CC=C2S1
INCHI=InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2
INCHIAUX=MHKLKWCYGIBEQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842093
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842093
SCANS=732
56.049702	15280565.0
57.057499	7113604.0
58.0653	3255572.5
68.049599	287883.5
72.044502	351814.59375
86.060097	75217512.0
87.067902	29631930.0
118.032204	1028766.1875
136.021606	3546551.25
148.021393	349567.3125
162.037292	234207.5
163.0327	266925.5
163.045303	355193.09375
165.978104	4915396.0
166.985901	1274026.125
167.993698	6118267.5
175.032501	144963.40625
176.040604	175505.90625
182.009094	102858.898438
192.035294	165196.796875
198.004303	428853.8125
205.043198	232789.59375
219.059204	203853.796875
220.066605	7463287.0
253.046494	102272816.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842094
PEPMASS=232.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM884302 7-Diethylamino-4-methylcoumarin|7-(Diethylamino)-4-methylchromen-2-one [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=CCN(CC)C1=CC=C2C(C)=CC(=O)OC2=C1
INCHI=InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
INCHIAUX=AFYCEAFSNDLKSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842094
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842094
SCANS=733
67.017998	1003381.1875
68.013199	3430933.0
91.054298	1082816.25
96.044403	3304478.0
105.069901	1412320.625
117.069901	824468.625
118.0653	1372538.625
130.065002	1756370.875
131.072906	1237422.5
132.080795	3109354.25
144.080902	5999788.0
147.067902	1195018.75
148.075806	815929.875
148.112106	3176214.5
158.096497	1994732.125
159.104401	1202199.0
160.075699	15912908.0
160.112305	2537376.0
161.119995	1007146.3125
162.091202	880323.125
172.112106	1006223.8125
173.119705	775438.8125
174.091293	2859875.5
175.062805	3506848.75
175.099197	32849732.0
176.070602	5564179.0
176.107101	8667933.0
176.143402	7551474.5
188.070602	152283840.0
189.114899	1064957.0
202.086395	9318797.0
203.094101	254864576.0
204.102005	111594944.0
216.102097	1270569.0
217.110703	1481093.625
232.133301	718140160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842095
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM884401 Anthranilic acid|2-Azaniumylbenzoate [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=CC=CC=C1C(O)=O
INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842095
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842095
SCANS=734
65.038597	444354.90625
92.0495	4360259.0
120.044403	67985392.0
138.054901	958598.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842096
PEPMASS=418.936
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM884552 Fipronil sulfide|5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile|5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyr [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F
INCHI=InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
INCHIAUX=FQXWEKADCSXYOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842096
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842096
SCANS=735
89.997299	26878.199219
150.003494	1077348.625
170.009705	7498218.5
182.009399	29141.199219
183.017807	132955.296875
192.963593	196307.09375
213.981796	46350.300781
214.989594	150392.203125
217.986404	10879538.0
226.989594	436745.3125
229.952393	41365.898438
233.981293	1968852.375
234.947495	126558.5
245.9814	844856.875
249.958603	850178.125
261.958588	17796986.0
280.958191	24004.800781
287.9617	28099.699219
313.964813	6785119.5
330.953613	330197.59375
349.941315	28516.5
382.9599	21652378.0
418.936615	1438009.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842097
PEPMASS=450.926
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM884652 Fipronil sulfone|5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile|5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyr [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI=InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2
INCHIAUX=LGHZJDKSVUTELU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842097
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842097
SCANS=736
132.957504	1238146.625
148.007004	36604.398438
148.991104	38922.398438
150.003403	229791.09375
170.009705	1034547.625
182.009705	605009.8125
183.017593	4697267.0
194.009598	29730.800781
198.003098	164015.5
201.998505	45757.398438
207.010605	153635.296875
211.006195	27200.199219
216.979401	132673.09375
216.992203	100792.398438
217.986496	2140823.0
218.009705	2269510.5
226.009903	164217.90625
227.017502	365371.59375
233.981293	2401564.25
235.024094	96511.296875
241.979996	256978.203125
243.989502	8996227.0
246.0159	3936656.0
246.989594	26793.0
251.0186	158952.296875
253.987396	28136.599609
257.980804	74728.0
257.992798	141717.296875
259.984497	364768.59375
261.986389	2012510.375
271.984314	316951.59375
281.992493	16298901.0
283.000397	2984749.0
283.9841	135301.40625
284.979492	110311.101562
297.987396	1651802.0
300.990692	234437.40625
313.983704	32532.400391
345.954498	558684.125
414.94989	25084566.0
450.926605	7847395.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842098
PEPMASS=233.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM884701 N-Cyclohexyl-2-benzothiazol-amine|N-cyclohexyl-1,3-benzothiazol-2-amine [M+H]+
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=C1CCC(CC1)NC1=NC2=CC=CC=C2S1
INCHI=InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)
INCHIAUX=UPWPIFMHSFSVLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842098
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842098
SCANS=737
55.054401	15312236.0
83.085503	22165590.0
92.049599	1213666.5
109.010696	1724588.625
124.021599	2978826.75
151.032501	347609024.0
233.110703	488287584.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000842099
PEPMASS=386.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-ESI-QFT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=MASSBANKEU
NAME=MassbankEU:SM884952 Fipronil desulfinyl|5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazole-3-carbonitrile [M-H]-
PI=Massbank EU
DATACOLLECTOR=Massbank
SMILES=NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)C(F)(F)F
INCHI=InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2
INCHIAUX=JWKXVHLIRTVXLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000842099
USI=mzspec:GNPS:MASSBANKEU:accession:CCMSLIB00000842099
SCANS=738
135.0112	476445.0
193.001907	98602.796875
203.983307	1704225.375
227.017502	107711.0
228.978607	550114.1875
236.984894	771373.625
243.9897	113155.0
246.015701	95230.398438
261.980896	373502.59375
274.988098	153163.0
276.006195	165514.203125
278.975311	102822.898438
281.992615	7952717.5
295.0047	704547.6875
296.012512	320609.1875
298.981598	133857.703125
305.986298	1530971.125
310.975189	539757.125
316.019012	480242.0
324.984802	1955194.625
330.981689	2692479.75
349.979889	144079.703125
350.987793	54894236.0
386.964508	801226.625
END IONS