BEGIN IONS
TITLE=CCMSLIB00006112665
PEPMASS=393.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dexamethasone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N
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SPECTRUMID=CCMSLIB00006112665
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112665
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006112668
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COLLISION_ENERGY=N/A
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PI=PI
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112668
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006112670
PEPMASS=393.208
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SPECTRUMID=CCMSLIB00006112670
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112670
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112682
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112682
SCANS=8
108.370102	444830.09375
110.172897	450873.40625
146.2173	1499903.0
146.233994	586543.8125
147.080795	1976182.0
161.0961	1183157.0
177.090607	1694934.0
185.096207	1051527.0
211.113495	1012918.0
225.128998	1024108.0
235.110992	1024228.0
237.127594	8783927.0
251.109802	861822.125
253.123505	2630697.0
261.126312	881942.125
267.138885	1956845.0
267.174805	5661511.0
275.143494	2535233.0
277.159393	3443054.0
279.175293	4192009.0
281.188599	1222559.0
289.15979	1639400.0
291.175201	11963090.0
295.170898	2371600.0
296.101196	704300.1875
297.186188	2587641.0
301.159698	4130226.0
307.17099	5933698.0
309.18631	15745390.0
310.191986	1295530.0
319.170685	23409360.0
320.173096	1738456.0
325.181213	13853000.0
327.196686	4111415.0
337.181396	42308520.0
338.184906	1600278.0
343.144287	1022962.0
343.191895	6194396.0
355.192108	104275000.0
356.195007	3465086.0
357.187714	1083047.0
373.203094	311801504.0
374.206512	5789415.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112684
PEPMASS=393.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dexamethasone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112684
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112684
SCANS=9
128.514801	467158.6875
146.187897	576291.625
146.204498	1008841.0
146.248703	736023.1875
147.0802	1825334.0
161.096893	1375347.0
167.664703	699992.5
173.501099	1650574.0
177.091797	1360498.0
185.096695	929501.3125
205.733002	764192.5
225.128098	1291114.0
235.111694	989600.375
237.127701	6530520.0
239.144302	761077.375
241.049194	566943.8125
253.123093	1998918.0
263.141602	1110430.0
267.1409	1520741.0
267.174713	4277455.0
275.144012	3198525.0
277.158813	2896046.0
279.174805	3600683.0
289.159607	1095571.0
291.174988	9663413.0
293.154205	751005.3125
295.169312	1751456.0
297.187805	1142760.0
301.15979	2922286.0
307.169586	3478972.0
309.185608	15521790.0
319.170105	21742120.0
325.180786	12144910.0
327.194885	3523030.0
337.180786	42438792.0
339.177795	1060566.0
343.191193	5777640.0
355.191193	91547808.0
356.194702	1863694.0
373.201996	287939200.0
374.205597	3262310.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112685
PEPMASS=393.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dexamethasone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112685
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112685
SCANS=10
114.205597	493366.8125
127.0849	476567.40625
144.855194	496045.0
146.193298	584229.375
146.2211	1254795.0
146.236801	736165.625
147.081497	1294311.0
161.097702	737151.625
185.096298	718441.375
211.112595	711589.5
224.712906	662822.125
235.112396	1230577.0
237.127502	5267527.0
253.122604	2193187.0
253.150803	752751.375
267.140808	1106811.0
267.174713	2854328.0
275.14209	2006078.0
277.158691	2294919.0
279.175201	3003820.0
289.161194	954646.6875
291.17511	6990090.0
295.169586	1591949.0
297.185913	1653969.0
301.159698	2297928.0
307.170105	2731688.0
309.185791	11339040.0
319.170105	15381860.0
325.181	8658976.0
327.195496	2024551.0
337.180908	29609540.0
338.187592	817019.875
343.191895	4100275.0
355.191406	66077460.0
356.194305	2405708.0
357.189789	973642.5
358.98291	673389.3125
373.202087	205758896.0
374.163696	566038.625
374.20639	4330640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112687
PEPMASS=393.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dexamethasone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112687
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112687
SCANS=11
131.461594	366127.90625
147.081299	798838.8125
152.476501	402741.0
173.500793	1180868.0
185.097107	487611.3125
237.127899	2926431.0
267.140991	931535.375
267.17569	2325345.0
272.111511	669699.625
277.15921	2117250.0
279.176514	1245577.0
289.160095	767101.375
291.175293	3758133.0
295.171387	821082.125
301.157806	1582162.0
304.084503	502908.1875
307.170013	1940804.0
309.185913	6439633.0
319.170105	9963894.0
325.180695	5559399.0
327.19989	1068807.0
337.181	16755660.0
338.180206	774759.375
343.191803	2054921.0
355.191406	39700980.0
356.196686	1469534.0
373.202209	126988400.0
374.204712	2291620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112692
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112692
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112692
SCANS=12
53.002201	105550.0
53.004799	60868.261719
54.009102	43107.769531
54.451599	41934.640625
55.017899	56021.769531
56.045898	475204.1875
56.049198	13078710.0
56.0527	2684377.0
56.054501	500968.90625
57.033199	208662.5
63.431499	39543.980469
67.658302	50715.28125
68.7687	47728.96875
74.023399	122270.101562
74.027603	54623.710938
83.620598	44304.859375
84.037697	1914663.0
84.044098	58975312.0
84.0504	7474116.0
84.053398	2067337.0
85.028	1546190.0
85.0345	177883.09375
102.054703	12773730.0
102.063103	1209549.0
102.066803	426141.3125
103.039101	54876.230469
129.414505	39507.519531
130.049698	11850910.0
130.0616	783346.8125
130.066895	375142.90625
131.0336	213009.5
148.060196	3884587.0
148.074493	227755.796875
148.0811	141028.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112695
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112695
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112695
SCANS=13
55.432701	162249.203125
56.045898	816757.875
56.049301	19163450.0
56.052799	3933653.0
56.054501	694289.125
57.0336	343567.3125
63.892502	163949.0
71.012398	196716.203125
76.062798	200298.703125
84.037804	3372895.0
84.044098	97050496.0
84.0504	12449980.0
84.053398	3209483.0
85.028099	2673992.0
85.034302	252435.5
102.054703	21425650.0
102.063103	2094717.0
102.066902	744766.5
130.049698	20484910.0
130.0616	1446631.0
131.033707	385834.90625
148.060196	6346582.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112697
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112697
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112697
SCANS=14
56.049198	18875050.0
56.0527	3725924.0
56.054501	869187.6875
57.0336	339754.8125
84.037804	3164080.0
84.044098	92082224.0
84.0504	11435780.0
84.053299	3273477.0
85.028	2103270.0
88.104897	195886.203125
102.054604	24332970.0
102.063103	2166997.0
102.066704	877930.8125
130.049606	23145590.0
130.061493	1603096.0
130.066803	724015.125
131.034393	402270.0
148.060196	7561530.0
149.664703	229829.59375
203.621094	227907.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112699
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112699
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112699
SCANS=15
56.046101	688944.6875
56.049198	15301670.0
56.0527	3039955.0
57.033901	250877.59375
80.500397	192648.40625
84.037804	2290637.0
84.044098	67620112.0
84.0504	8484185.0
84.053398	2239258.0
85.028	1582227.0
90.686203	243827.09375
94.2705	225872.703125
95.7257	219682.203125
102.054703	13895180.0
102.063103	1299452.0
113.889999	232522.703125
130.049606	14785120.0
130.061401	1029510.0
131.033295	355476.6875
148.060104	4862655.0
173.948807	253349.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112701
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112701
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112701
SCANS=16
53.4515	159256.796875
56.049198	6238856.0
56.0527	1220889.0
56.054699	275143.09375
57.033199	177990.203125
59.5476	152892.296875
82.562897	201043.0
84.037697	1033655.0
84.044098	30391890.0
84.0504	3794632.0
84.053398	1051679.0
85.028	715097.125
102.054604	6664999.0
102.063103	561190.125
116.215698	184336.90625
130.049606	6457622.0
130.061401	394935.40625
143.090103	175813.40625
148.060196	2102833.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112703
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112703
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112703
SCANS=17
50.7337	522227.0
55.555698	595814.375
60.664398	570942.125
64.6931	533653.3125
73.910301	493609.1875
77.675499	516670.8125
83.252701	594309.875
84.044098	26169750.0
84.0504	2846880.0
102.054604	124288400.0
102.063103	11813450.0
102.066704	4010899.0
130.0495	590512128.0
130.061493	40284980.0
130.066803	19003210.0
131.0336	5468793.0
148.060394	1610755.0
163.666702	544489.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112705
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112705
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112705
SCANS=18
50.930199	1211923.0
57.159901	1250048.0
84.044098	16370200.0
84.050301	1903391.0
87.518501	1254681.0
91.495201	1219691.0
102.054604	78795296.0
102.063004	6932607.0
130.0495	383006304.0
130.061493	25507550.0
130.066803	12967210.0
131.033798	3077987.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112707
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112707
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112707
SCANS=19
68.907204	508763.5
80.300102	584773.375
84.044098	3425827.0
102.054604	18110140.0
102.062798	1691243.0
130.049606	84252888.0
130.0616	5762718.0
130.067093	2776898.0
131.033905	734461.3125
148.060593	658333.375
165.559204	604251.875
201.963394	968154.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112708
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112708
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112708
SCANS=20
56.049301	17157260.0
56.054199	479771.90625
57.033298	300966.90625
60.560101	97533.617188
67.784897	95767.84375
70.355904	103476.0
74.023598	141150.703125
80.522598	98659.859375
84.044098	79268416.0
84.259102	109300.703125
85.022797	130884.898438
85.028198	2045640.0
91.230301	105863.0
93.433296	115223.5
102.054703	12346560.0
116.596001	114565.796875
119.734901	104293.796875
130.049698	9022155.0
131.033798	269230.5
148.060303	2087410.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112709
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112709
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112709
SCANS=21
56.0494	18564100.0
57.033501	354173.90625
62.9165	192836.90625
84.044197	76034416.0
85.028198	1794738.0
102.054901	12578840.0
102.066299	303664.3125
130.049896	9549938.0
148.060593	1860542.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112710
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112710
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112710
SCANS=22
56.049301	13332480.0
57.033199	215397.59375
57.759602	181375.0
74.820503	188762.59375
84.044098	60990820.0
84.152397	204274.59375
85.028198	1502006.0
102.054703	8909410.0
130.049698	7471410.0
134.669693	216421.5
135.350998	199531.5
148.060196	1356011.0
153.878296	224274.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112711
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112711
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112711
SCANS=23
56.049301	6921986.0
61.764999	117077.5
84.044098	33137030.0
85.028198	820496.3125
102.054703	5675522.0
118.6633	107006.0
126.3871	132332.40625
130.049698	4084189.0
133.592499	139079.796875
148.059998	1033531.0
161.850006	130817.203125
185.639404	129673.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112713
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112713
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112713
SCANS=24
53.075802	69051.1875
54.255001	81673.9375
56.049301	3525285.0
84.044098	16175590.0
85.028198	336803.8125
102.054703	2621052.0
130.049698	2043456.0
141.599304	67323.023438
148.060303	470697.3125
177.434799	64068.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112715
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112715
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112715
SCANS=25
56.0499	9217.610352
61.901699	3326.300049
63.579601	3633.540039
69.477898	3295.540039
75.613297	3632.610107
80.655296	3547.679932
82.725899	4131.77002
84.044296	837111.8125
85.028297	13121.169922
85.052299	5706.189941
101.913002	4226.370117
102.054901	2919864.0
129.6362	10242.719727
129.648193	11518.490234
129.829697	4285.830078
129.845993	16210.129883
130.049805	11355650.0
130.261307	17477.890625
130.453506	11054.44043
130.465897	12166.469727
131.033707	103583.296875
148.060196	13454.540039
157.255295	4722.709961
171.076797	17987.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112717
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112717
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112717
SCANS=26
55.028599	25684.259766
56.0495	64030.480469
70.462997	30004.529297
83.942902	29598.330078
84.044098	3973072.0
85.028	67736.640625
101.912201	31923.349609
101.919098	152106.40625
101.927597	29613.550781
102.054703	15398100.0
102.186501	62243.070312
102.195099	89892.546875
129.645004	48647.910156
129.832504	65345.691406
129.844498	56837.921875
129.854599	473352.1875
129.868393	137268.203125
129.878799	49454.628906
130.049606	61707600.0
130.225296	89446.65625
130.237701	211780.296875
130.251495	304016.8125
130.260406	152738.703125
130.273407	33963.949219
130.456299	40622.609375
130.465302	37739.710938
131.033493	610960.0
148.060104	62051.820312
171.076401	236936.90625
193.288696	30058.810547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112719
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112719
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112719
SCANS=27
71.682297	132460.40625
84.039001	281661.1875
84.043999	4752330.0
84.723801	152639.90625
95.431099	134917.40625
102.054604	20395200.0
118.642403	140673.203125
130.0495	86271856.0
131.033295	739650.3125
171.076401	357989.09375
188.362106	150905.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112720
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112720
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112720
SCANS=28
60.192699	126783.898438
79.020401	128266.203125
84.044098	2019183.0
102.054703	7071016.0
130.049698	29753420.0
131.034195	250095.40625
132.247192	151877.09375
142.511002	169645.59375
164.370605	145227.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112721
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(-)-Glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112721
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112721
SCANS=29
53.467201	48431.820312
60.6917	51397.378906
84.044197	489376.8125
94.893097	49494.910156
96.583504	47243.359375
102.054802	2285637.0
128.559097	51338.0
130.049805	9916786.0
131.033707	88271.09375
134.290497	52638.941406
148.238998	62047.789062
162.007095	52531.339844
190.804703	56340.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112725
PEPMASS=175.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xylitol - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
INCHIAUX=HEBKCHPVOIAQTA-SCDXWVJYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112725
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112725
SCANS=32
51.363098	10258.55957
60.051601	42956.621094
60.055401	1021526.0
60.0592	159140.5
60.061199	38336.449219
68.049599	22647.019531
68.190598	11497.009766
70.059998	143586.90625
70.064796	4388112.0
70.069603	546116.0
70.071899	157944.796875
71.048798	114508.898438
71.053596	15002.879883
72.080399	137891.09375
72.085602	26336.919922
73.063202	13186.379883
74.046303	12572.820312
88.0756	22568.740234
97.076302	19823.230469
98.059898	29386.439453
111.508102	10763.669922
112.086502	140251.90625
113.071198	19585.189453
114.1026	21629.419922
115.086403	28487.099609
116.070198	901642.5
116.080597	54363.050781
130.097198	459819.90625
130.108902	26804.980469
146.2034	18032.099609
146.223495	15663.679688
150.1819	10978.900391
157.108307	96699.296875
158.092102	405160.1875
175.057495	5201097.0
175.075806	180451.5
175.083801	144883.296875
175.118698	2589711.0
175.137695	92493.34375
175.145599	67408.5
200.860596	11923.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112726
PEPMASS=175.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xylitol - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
INCHIAUX=HEBKCHPVOIAQTA-SCDXWVJYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112726
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112726
SCANS=33
56.458199	10086.929688
60.055401	514060.09375
60.059299	77696.179688
62.314999	10014.910156
68.0495	15303.599609
68.689003	7827.089844
70.064903	2346311.0
70.069702	281299.5
70.071899	90462.601562
71.048798	54141.589844
71.337402	8175.810059
72.080498	82298.523438
72.085503	17105.779297
86.931999	7882.810059
87.524101	7936.290039
88.075302	9891.69043
98.060097	9259.349609
98.538101	9740.179688
112.086601	64222.460938
114.102997	18091.349609
115.086998	11897.69043
116.070297	545057.625
116.080597	33096.300781
130.097397	269543.1875
130.1091	9738.519531
146.205505	16985.080078
146.225601	12021.089844
157.108307	51322.421875
158.092194	239631.59375
175.057693	3778865.0
175.075897	131541.703125
175.083893	105526.796875
175.118805	1394649.0
175.137802	44258.570312
175.145798	42342.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112727
PEPMASS=175.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xylitol - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
INCHIAUX=HEBKCHPVOIAQTA-SCDXWVJYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112727
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112727
SCANS=34
50.498299	8672.69043
60.055401	303487.90625
60.059299	42805.890625
60.061199	10889.450195
70.059998	44119.101562
70.064796	1346571.0
70.069702	162541.5
70.071999	62203.960938
71.048897	26799.699219
72.080399	37245.070312
103.608398	7629.660156
112.086502	30527.320312
112.094398	8419.639648
114.102898	11811.650391
116.070297	290872.6875
116.080399	15910.639648
130.097305	133434.0
146.205093	18552.730469
157.108307	23475.439453
158.092194	133845.40625
173.476593	15429.400391
175.057602	1659806.0
175.075897	55595.589844
175.083694	45741.140625
175.118805	830321.375
175.145996	28315.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112734
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Alloisoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112734
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112734
SCANS=39
55.0541	437236.8125
56.049301	1206566.0
56.0527	193575.90625
57.057098	2551522.0
57.060699	434723.1875
58.064899	676949.8125
58.068501	142309.40625
59.049099	99530.0625
67.054199	198459.203125
69.069603	12729710.0
69.074402	1876957.0
69.076599	381459.09375
70.0653	111856.898438
73.064598	302895.1875
73.068901	99910.898438
86.0961	80052952.0
86.102699	9049118.0
86.105698	2857979.0
89.332001	90291.507812
100.851303	98448.859375
132.101593	5219945.0
132.1138	348595.3125
139.194	104059.398438
173.326096	94233.632812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112735
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Alloisoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112735
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112735
SCANS=40
55.0541	611694.875
55.056801	269531.5
56.049301	1701204.0
57.057098	3386949.0
57.060699	556758.625
58.064899	849431.6875
67.054398	382120.59375
69.069603	17924950.0
69.074402	2610776.0
69.076797	618383.3125
71.073097	270078.8125
73.064697	440205.6875
86.0961	119121800.0
86.102699	13050790.0
86.105698	4512953.0
109.010201	199631.5
132.1017	7166571.0
132.113693	412090.1875
145.482193	189351.296875
173.356796	190419.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112736
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Alloisoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112736
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112736
SCANS=41
55.0541	605357.3125
56.049301	1721483.0
56.0527	414569.59375
57.057098	3312243.0
57.060699	617335.375
58.064899	1074694.0
65.3358	195310.0
67.054199	246629.796875
69.069603	16114130.0
69.074303	2173137.0
69.076698	600478.375
71.072899	224922.703125
73.064697	454211.3125
86.0961	111018096.0
86.102699	11828640.0
86.105698	3931970.0
96.282204	212664.0
97.494202	236937.0
132.1017	6611403.0
132.113907	379105.3125
173.496094	721575.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112738
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Alloisoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112738
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112738
SCANS=42
55.054199	435427.09375
56.049301	1548839.0
56.052601	347275.40625
57.057098	3401726.0
57.060699	565953.875
58.064899	1132504.0
58.627701	181756.90625
67.054497	372908.1875
69.069504	18411330.0
69.074303	2714196.0
69.0765	707066.875
73.064903	396627.3125
86.0961	103926800.0
86.1026	12039870.0
86.105698	3757942.0
110.082298	270012.1875
124.914597	216647.5
132.101593	6151810.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112739
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Alloisoleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112739
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112739
SCANS=43
56.049599	21740.839844
57.057499	11738.040039
57.173698	8895.650391
60.7673	8276.330078
69.069504	43060.609375
85.257896	9988.19043
86.0961	14015900.0
86.1026	1303706.0
86.105499	510289.8125
149.961304	21882.960938
151.885101	10652.120117
153.005096	9048.469727
167.973099	14669.679688
173.497299	11152.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112741
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Alloisoleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112741
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112741
SCANS=44
58.439301	22126.119141
69.069901	45815.371094
86.0961	11837740.0
86.102699	1104321.0
86.105598	444994.59375
101.889198	25755.599609
157.175903	26315.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112746
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Alloisoleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112746
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112746
SCANS=45
52.944	18792.759766
55.524799	18690.550781
60.902	19043.279297
86.0961	4531179.0
86.102699	471056.5
86.105698	154810.703125
137.572296	20360.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112747
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Alloisoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112747
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112747
SCANS=46
55.054199	204216.0
55.9935	37349.890625
56.0494	580481.3125
57.057201	1090481.0
58.065102	354972.90625
63.101002	39024.21875
67.054001	115361.398438
68.407402	39963.539062
69.069702	5064366.0
69.076401	140083.0
70.064903	46368.148438
71.0728	40589.640625
73.064903	112689.203125
86.096298	21856450.0
132.101807	378704.1875
141.8918	42565.761719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112749
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Alloisoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112749
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112749
SCANS=47
55.0541	238105.09375
56.049301	599346.1875
57.057201	1280626.0
58.064999	381393.59375
67.053902	162634.59375
68.9944	64429.390625
69.069603	6461036.0
69.147202	76875.289062
71.863899	59183.050781
73.064499	176038.203125
84.042	61026.359375
85.984299	78270.179688
85.9916	354342.8125
86.000099	84751.242188
86.096199	29855870.0
86.195198	123072.601562
86.204597	286500.1875
86.329102	58633.289062
113.324799	63646.480469
132.101898	479079.59375
173.294296	60253.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112751
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Alloisoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112751
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112751
SCANS=48
54.7962	74373.421875
55.054001	229292.296875
56.049301	503309.3125
57.057098	1117658.0
58.064899	416712.09375
67.054001	134826.0
68.994003	81942.640625
69.069603	6715174.0
73.064697	129903.601562
85.984596	152801.796875
85.990898	428750.1875
86.0961	34409680.0
86.197304	118836.0
86.204903	309754.0
116.9105	81830.203125
132.101593	624718.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112752
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Alloisoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112752
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112752
SCANS=49
55.014801	84835.796875
55.054001	199374.296875
56.049301	677577.6875
57.057098	1226473.0
58.064999	386412.09375
67.0541	142972.5
69.069504	5653475.0
73.064598	94164.210938
77.883598	80009.429688
86.0961	26532540.0
111.621498	86178.757812
121.929199	77339.359375
132.101807	407950.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112756
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Alloisoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112756
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112756
SCANS=50
55.0541	63306.351562
55.440201	48610.789062
56.049198	278693.09375
57.057098	554498.875
58.064899	169195.796875
67.054199	72273.703125
69.069504	3001704.0
73.064499	63473.25
86.0961	14362990.0
86.722	56486.359375
91.625801	47777.660156
107.113197	46161.769531
110.4786	48490.210938
132.101501	298983.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112760
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Alloisoleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112760
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112760
SCANS=51
53.061501	4116.419922
56.0495	14679.450195
57.0574	8750.410156
69.069603	89745.632812
85.873199	14526.179688
85.879997	17262.529297
86.0961	14500960.0
86.2201	5437.180176
86.313202	14486.540039
86.32	15791.259766
96.757301	4159.399902
130.121506	4496.75
132.1017	113707.101562
188.310394	3911.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112761
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Alloisoleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112761
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112761
SCANS=52
56.0494	49376.179688
69.069603	185832.5
77.664299	34293.699219
83.9067	35669.960938
86.0961	42992320.0
155.108002	36035.929688
155.1241	39868.648438
192.938797	36122.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112763
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Alloisoleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112763
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112763
SCANS=53
51.278801	65504.519531
69.069801	148803.40625
73.324699	70362.8125
81.481903	79581.9375
86.096199	33013340.0
127.9664	63480.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112764
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Chloro-6-fluorophenylboronic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=B(c1c(cccc1Cl)F)(O)O
INCHI=InChI=1S/C6H5BClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
INCHIAUX=NXSZSZJWZVLHAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112764
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112764
SCANS=54
51.273102	8449.230469
58.061298	59665.761719
58.064899	1744658.0
58.0686	263818.09375
58.070301	65420.691406
144.030807	8973.589844
197.409103	8825.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112766
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Chloro-6-fluorophenylboronic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=B(c1c(cccc1Cl)F)(O)O
INCHI=InChI=1S/C6H5BClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
INCHIAUX=NXSZSZJWZVLHAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112766
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112766
SCANS=55
56.0494	12047.639648
58.064899	2678792.0
69.033302	5059.410156
87.0439	8823.25
87.782501	4557.609863
104.070396	33675.710938
107.2733	3542.72998
121.273003	3323.459961
148.710602	4254.060059
172.435303	3607.889893
190.928894	3375.679932
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112768
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Chloro-6-fluorophenylboronic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=B(c1c(cccc1Cl)F)(O)O
INCHI=InChI=1S/C6H5BClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
INCHIAUX=NXSZSZJWZVLHAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112768
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112768
SCANS=56
56.0495	6623.180176
58.005798	8060.779785
58.064999	2683784.0
58.127399	7276.899902
69.033401	5130.660156
86.059799	6710.299805
87.043999	9770.80957
97.973198	3403.649902
104.070503	28911.630859
148.730103	4386.129883
154.333801	3650.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112769
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Chloro-6-fluorophenylboronic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=B(c1c(cccc1Cl)F)(O)O
INCHI=InChI=1S/C6H5BClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
INCHIAUX=NXSZSZJWZVLHAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112769
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112769
SCANS=57
56.0495	6323.959961
58.064899	2593599.0
58.1292	5571.529785
87.0438	10398.980469
87.740402	3505.429932
87.872803	3386.73999
98.427399	3263.639893
104.070396	28779.140625
104.7705	3939.97998
117.180397	4057.629883
132.630402	4088.060059
147.497696	4015.449951
150.7659	3911.939941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112771
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Chloro-6-fluorophenylboronic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=B(c1c(cccc1Cl)F)(O)O
INCHI=InChI=1S/C6H5BClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
INCHIAUX=NXSZSZJWZVLHAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112771
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112771
SCANS=58
56.0494	7441.580078
58.064899	2719993.0
58.068298	92726.109375
58.129601	4163.850098
69.033302	6472.160156
70.0476	3293.22998
77.464699	3767.570068
87.0438	8891.009766
104.070503	27656.539062
116.932198	3576.429932
138.781097	3643.419922
142.675598	3983.820068
175.2276	3423.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112774
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Hydroxyproline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112774
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112774
SCANS=59
58.064999	10119270.0
59.139801	188492.40625
61.519798	158009.59375
65.131401	185284.296875
68.049301	64254960.0
68.056	1633765.0
68.201302	166558.59375
69.033302	282856.8125
76.190399	157907.0
86.059898	86766464.0
97.637703	164905.40625
109.630203	181487.40625
114.054901	1583173.0
117.995697	172167.796875
130.925507	188564.90625
132.065506	23746240.0
178.320908	188540.40625
194.016495	172947.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112775
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Hydroxyproline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112775
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112775
SCANS=60
55.547199	179006.0
58.064899	9730803.0
59.051201	195746.5
68.005501	263207.8125
68.049202	59469792.0
69.033096	284853.09375
86.059799	80665280.0
111.251999	194837.703125
114.054604	1526642.0
129.257599	213261.5
132.065308	23434340.0
151.395004	221168.796875
204.045593	213266.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112780
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Hydroxyproline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112780
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112780
SCANS=61
58.064899	9094778.0
68.049202	63313680.0
68.055901	1899704.0
86.059799	89377968.0
86.1754	259089.703125
114.054802	1801882.0
132.065308	24904940.0
173.515503	274152.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112782
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Hydroxyproline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112782
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112782
SCANS=62
58.064899	6889382.0
67.8424	273011.3125
68.049202	46382272.0
70.359802	308838.5
86.059799	60343872.0
114.054703	859184.375
116.917702	260955.40625
121.029198	362155.5
132.065308	15894230.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112785
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Hydroxyproline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112785
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112785
SCANS=63
56.396801	186693.703125
56.823502	176010.59375
58.062099	290256.8125
58.064999	5772748.0
68.049301	38963940.0
85.952904	196134.09375
86.059799	53369740.0
86.173203	177191.0
114.054802	855934.125
132.065399	15850760.0
145.167007	192381.59375
195.104599	216718.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112787
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Hydroxyproline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112787
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112787
SCANS=64
53.127201	10445.780273
54.332401	10203.959961
58.065102	15962.379883
64.942902	11443.639648
68.049301	1312089.0
68.125603	15258.370117
84.081703	13626.269531
85.837196	21029.369141
85.923698	12871.400391
85.930199	16578.779297
85.936798	11433.360352
85.943604	23829.919922
85.947899	17995.640625
85.954201	378362.09375
85.966103	29435.769531
85.970497	33754.101562
85.980797	31740.259766
86.059799	28798060.0
86.136299	21258.980469
86.141899	22740.320312
86.155701	46203.800781
86.1623	85994.898438
86.169098	275852.40625
86.176003	11052.509766
86.179298	34017.910156
86.283203	25386.269531
113.893204	17025.589844
114.054703	1557253.0
114.221199	11236.929688
132.065308	19369.220703
169.796997	11877.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112790
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Hydroxyproline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112790
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112790
SCANS=65
55.258202	121618.5
68.049301	3344109.0
86.059799	89573776.0
114.054802	4430841.0
184.216507	126698.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112792
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Hydroxyproline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112792
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112792
SCANS=66
50.918499	234510.90625
68.049202	2390633.0
72.338699	229777.796875
86.059799	64842900.0
86.5662	234797.296875
87.153702	234470.703125
92.452698	226711.40625
114.054703	3778934.0
186.211899	201569.703125
187.136093	270339.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112795
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Hydroxyproline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112795
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112795
SCANS=67
54.3027	166902.0
68.049301	1938996.0
80.622002	157366.59375
86.059799	43885260.0
112.931	159082.5
114.054703	2279587.0
128.787796	164279.09375
138.666306	157593.90625
167.210007	157717.59375
203.010605	169280.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112797
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Hydroxyproline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112797
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112797
SCANS=68
50.222801	108531.5
53.9398	133774.203125
64.7715	128849.296875
68.049301	948137.125
86.059799	24925080.0
114.054802	1096390.0
130.257507	107906.398438
202.062302	183.220001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112809
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Hydroxyproline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112809
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112809
SCANS=69
50.791901	86615.882812
53.002399	96076.382812
55.017799	198233.09375
56.049599	90225.882812
57.0574	200237.09375
57.060001	99404.203125
58.061401	593598.625
58.064899	18276560.0
58.0686	2959610.0
58.0704	765058.375
67.041801	171082.296875
68.044701	4350521.0
68.049202	126625200.0
68.053802	17082470.0
68.056	4870306.0
69.033203	712118.0
70.065498	112670.5
86.059799	189591504.0
86.066399	19684750.0
86.069298	6518376.0
114.054802	4519168.0
114.064903	308638.0
114.068703	134037.40625
132.065399	108968400.0
132.077606	6186860.0
132.082703	3520710.0
178.567307	80495.046875
186.935501	106619.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112812
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Hydroxyproline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112812
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112812
SCANS=70
58.064899	34178168.0
58.0686	5570017.0
66.113602	726672.6875
68.044701	8203983.0
68.049202	232596800.0
68.053902	31545520.0
68.056099	8898220.0
69.033501	1195129.0
71.677399	802204.3125
77.571602	784100.375
83.779099	788214.125
86.059799	355831808.0
86.066299	36762260.0
86.069298	12252400.0
114.054703	10901610.0
132.065308	226890800.0
132.077698	12617550.0
132.082703	6925103.0
173.475204	1249908.0
181.705795	808004.8125
197.442093	858188.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112818
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Hydroxyproline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112818
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112818
SCANS=71
58.064899	29612040.0
58.0686	5127418.0
64.287697	1102896.0
68.044601	7137854.0
68.049202	205898800.0
68.053802	28003530.0
68.056	8105458.0
81.714996	1381478.0
86.0532	9870324.0
86.0597	320382592.0
86.066299	33757400.0
86.069199	10528760.0
94.009499	1233794.0
114.054703	7018472.0
132.065308	197503696.0
132.077606	11453140.0
132.082504	5633867.0
137.485703	1245652.0
137.908005	1301580.0
146.078903	1203879.0
173.475494	2040807.0
205.003998	1203206.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112820
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Hydroxyproline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112820
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112820
SCANS=72
53.0023	63624.710938
55.017799	108648.5
56.049801	69158.742188
57.0574	47925.640625
58.061298	307064.59375
58.064899	9398278.0
58.068501	1563944.0
58.0704	340170.3125
60.044498	43851.050781
67.041702	78200.90625
68.044601	2318190.0
68.049103	66037040.0
68.053802	9060766.0
68.056	2565431.0
69.033203	364260.5
69.0569	62643.480469
86.0597	97958928.0
86.066299	10248920.0
86.069199	3397629.0
90.363899	53473.210938
95.214401	51141.648438
114.054703	2237663.0
114.064598	159668.703125
121.801201	44626.019531
132.065201	58398288.0
132.077499	3377270.0
132.082596	1868626.0
173.497894	107533.0
173.696899	42859.78125
184.463394	43569.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112823
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Hydroxyproline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112823
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112823
SCANS=73
55.017799	79714.320312
57.0574	49936.671875
58.061298	178695.703125
58.064899	5582830.0
58.0686	915395.1875
58.0704	222682.203125
67.041603	71183.023438
68.044601	1344360.0
68.049202	39131008.0
68.053802	5352030.0
68.056	1493009.0
69.033096	216670.203125
83.939201	34516.769531
86.0597	59002328.0
86.066299	6235598.0
86.069199	2017214.0
114.054703	1482272.0
114.0644	77320.632812
132.065308	35487140.0
132.077606	2019759.0
132.082596	1140754.0
141.763702	45175.738281
141.776596	41322.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112827
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Hydroxyproline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112827
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112827
SCANS=74
68.049202	10194150.0
86.053299	10020430.0
86.059799	299365184.0
86.066299	35836832.0
86.069397	9764848.0
106.131203	651484.125
114.054703	15411750.0
151.036606	769202.0
161.353897	644892.125
173.502304	789511.625
200.3694	692971.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112829
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112829
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112829
SCANS=75
63.023499	297992.90625
69.514603	291737.90625
74.023399	4308610.0
74.028397	543103.8125
75.983597	328670.0
89.039001	411254.0
90.046402	599135.3125
91.054001	27426010.0
91.061096	2991878.0
92.071899	306905.5
93.056999	369336.6875
95.0494	695048.125
103.053802	1461420.0
104.049698	496889.3125
105.044701	566672.625
105.069702	1506426.0
115.054001	35380900.0
115.064003	2637150.0
115.068298	1328349.0
116.049301	1868221.0
116.061699	3430512.0
117.057098	23149630.0
117.069504	11100060.0
117.079201	978873.375
117.228203	343073.59375
118.064903	170411600.0
118.075302	12823800.0
118.079803	5460937.0
127.054001	1351541.0
128.049301	1405269.0
128.061203	709824.375
130.064896	19644270.0
130.077103	1360762.0
131.072998	976125.3125
132.080597	33949440.0
132.092804	2083822.0
132.098099	1083941.0
133.064499	452100.09375
134.060196	764078.125
140.049194	1002090.0
141.057404	460792.1875
142.065002	19681710.0
142.078598	1165611.0
143.0728	46062480.0
143.086807	2376843.0
143.092407	1413573.0
144.044098	1513164.0
144.080597	45726600.0
144.094498	2562484.0
144.100693	1418456.0
145.064804	1619143.0
146.059906	170438592.0
146.074097	9480586.0
146.080093	5373389.0
155.060196	4980445.0
158.083801	648504.875
159.091599	21521820.0
159.108307	949272.0
160.0755	4560291.0
170.059998	17332420.0
188.070602	255464000.0
188.091202	10092330.0
188.099792	6862633.0
198.237396	331681.1875
205.097504	3522497.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112832
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112832
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112832
SCANS=76
52.193501	1062522.0
67.950699	913347.6875
67.955299	1014669.0
69.357002	941439.125
74.0233	5835914.0
89.038498	1524409.0
91.053902	30349300.0
91.060799	3266937.0
103.054298	2498117.0
105.044296	1114907.0
105.070297	2326389.0
115.053902	43682768.0
115.063599	3316199.0
116.049599	1987329.0
116.0625	2177158.0
117.056999	28547130.0
117.069504	17659520.0
117.0793	1946548.0
118.064796	242742304.0
118.075203	18644090.0
118.079803	8738898.0
127.053902	1267410.0
128.049301	1540473.0
130.064896	27484630.0
132.080505	52769200.0
132.092697	3644776.0
136.817001	992573.1875
140.049698	2348669.0
140.116104	948419.875
142.064896	28185410.0
143.0728	57772640.0
143.0867	3019214.0
144.044693	2994177.0
144.080505	73640112.0
144.094193	4308986.0
145.064606	2682167.0
146.059799	280833504.0
146.074005	15907430.0
146.080093	9358432.0
155.060196	8505169.0
158.084106	1353464.0
159.091599	35354000.0
160.075607	7185563.0
170.059906	31161350.0
173.477997	1860161.0
188.070496	361262400.0
188.091095	14545510.0
188.099701	10910520.0
205.097305	6643919.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112834
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112834
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112834
SCANS=77
54.930199	1512720.0
63.097	1541749.0
74.023499	6263299.0
90.013397	1669247.0
91.054001	40260448.0
91.060898	4727750.0
103.054298	2856002.0
105.069603	1620889.0
115.054001	59224580.0
115.063698	4772607.0
116.049896	2313079.0
116.061897	4994507.0
117.056999	33737528.0
117.069603	19280720.0
117.0793	1749322.0
118.064796	255642400.0
118.075203	21037270.0
118.079903	8919789.0
128.049393	2142293.0
130.064896	30236560.0
131.073196	1986431.0
132.080505	54870180.0
132.092606	4593605.0
142.064896	35351872.0
142.078705	3024117.0
143.0728	65521600.0
143.086197	3438017.0
144.044495	3533112.0
144.080597	76135280.0
144.094299	4691283.0
145.065094	1876337.0
146.059906	283161792.0
146.074097	17263450.0
146.080399	9773740.0
155.060196	7821276.0
159.091599	36498608.0
160.075699	8931781.0
170.059998	29167220.0
188.070602	404764608.0
188.091095	17054170.0
188.099899	13360650.0
205.097107	5160726.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112836
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112836
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112836
SCANS=78
53.8596	1428082.0
58.7607	1569971.0
74.023399	4598304.0
76.374199	1478839.0
83.572601	1523209.0
91.054001	24304550.0
91.060898	2681787.0
103.053299	1603777.0
115.053902	40580720.0
115.063599	2852722.0
116.049797	2379362.0
116.061996	2068954.0
117.056999	24571400.0
117.069397	11280000.0
118.064796	204748096.0
118.075203	15777720.0
118.079803	7704485.0
127.053802	1548035.0
130.064896	25858690.0
130.077103	3535606.0
131.073502	2376512.0
132.080505	42664520.0
142.064896	25064470.0
143.0728	54156200.0
143.086899	3807603.0
144.0448	1577393.0
144.080597	65035180.0
144.094406	4009653.0
145.065704	1794065.0
146.059799	249539392.0
146.074097	14241610.0
146.080307	8670900.0
155.060196	8417314.0
159.091507	33994872.0
160.075607	5684211.0
170.059906	23227390.0
188.070496	390210592.0
188.091202	16521480.0
188.099701	11747450.0
205.097794	5160882.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112838
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112838
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112838
SCANS=79
70.216202	1054871.0
74.023399	3385423.0
78.182701	1006840.0
81.322403	945674.0
91.053902	20750290.0
91.060898	2581258.0
96.425697	1037293.0
115.054001	28018200.0
115.063599	2565386.0
116.0494	1280214.0
116.062698	2397852.0
117.056999	18189950.0
117.069504	9479980.0
117.079002	2173343.0
118.064796	134775200.0
118.075203	11646900.0
118.080002	5142032.0
125.415604	1141278.0
130.064804	16533670.0
132.080505	27810160.0
132.801697	1047668.0
140.051498	1124517.0
142.064896	17318770.0
143.0728	35312480.0
144.044693	1992282.0
144.080597	40579072.0
146.059799	136647200.0
146.074097	9091438.0
155.059906	3807505.0
159.091507	17290550.0
160.075699	4566359.0
170.059998	13557640.0
188.070602	218425296.0
188.091095	10535390.0
188.099899	7030458.0
205.097595	2969216.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112841
PEPMASS=205.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112841
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112841
SCANS=80
51.313	63422.769531
52.569099	75131.0
61.631001	65703.710938
63.023499	119254.203125
77.039398	103659.898438
89.039398	153732.203125
89.5317	78872.710938
91.555397	76323.523438
94.811996	79384.578125
115.055199	487246.8125
117.0588	128113.796875
118.065399	255886.90625
130.065994	214564.40625
132.080307	891938.8125
142.065796	135704.296875
143.0737	726725.1875
146.060303	290618.8125
159.091293	1446969.0
170.059906	160935.796875
187.065704	137609.296875
187.321396	156991.90625
188.070206	471649504.0
188.090897	19150510.0
188.099594	13766670.0
188.823807	160675.296875
205.097	11303670.0
205.120499	414149.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112843
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112843
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112843
SCANS=81
95.035599	1026381.0
106.759804	1249616.0
109.290901	1116911.0
132.080704	1880738.0
143.073395	1053664.0
159.091293	3623275.0
162.901306	1023079.0
164.300797	1330860.0
188.070404	881435584.0
188.091003	34622080.0
188.099594	25865010.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112845
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112845
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112845
SCANS=82
79.635597	1107396.0
89.586403	1172424.0
108.826202	1191741.0
129.093994	1056744.0
162.404999	1250710.0
188.070496	435736896.0
188.091095	17893170.0
188.099594	12688370.0
199.977707	1119950.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112848
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112848
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112848
SCANS=83
55.016998	685103.875
72.864098	624795.875
73.378403	633622.875
80.455101	602712.625
96.7164	669980.8125
121.101997	619148.1875
123.619301	758902.375
164.417892	703452.375
188.070404	104889400.0
188.091003	4130062.0
188.099792	2997454.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112850
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112850
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112850
SCANS=84
51.767601	152255.90625
74.023201	1141443.0
89.544502	127401.203125
91.053802	7637468.0
95.048599	181968.796875
103.053802	383192.40625
105.069702	280317.09375
115.053703	9004482.0
116.049202	616081.875
116.061699	737649.125
117.0569	5961184.0
117.069397	3234473.0
118.064598	45401152.0
127.054001	276869.09375
128.049301	277979.90625
128.061401	154232.90625
129.431305	150481.90625
130.064804	4729763.0
131.071899	202709.5
132.080307	8290855.0
140.049606	280311.40625
142.052902	285573.5
142.064697	4803649.0
143.072495	9550427.0
144.044495	351180.90625
144.080307	11363620.0
145.064407	460912.09375
146.059601	42028680.0
148.344299	158360.0
155.060196	1041412.0
159.0914	4401025.0
160.075394	833230.125
170.059692	3521621.0
173.501907	256208.5
173.516296	178599.5
184.330597	148500.0
188.070297	29201190.0
215.094406	156221.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112853
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112853
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112853
SCANS=85
53.0019	197091.0
60.208401	182931.5
65.584702	205936.90625
74.023399	1129804.0
75.2966	184353.40625
85.392998	203098.09375
91.048103	320067.40625
91.054001	6207902.0
103.054398	491640.8125
105.070198	377559.1875
115.053902	7545654.0
116.0494	367031.0
116.061401	583971.3125
117.056999	4965623.0
117.069504	2979862.0
118.064796	43138832.0
130.065002	4096963.0
131.070496	217544.0
132.080597	7619050.0
140.0495	201209.296875
142.065002	4222730.0
143.0728	8779250.0
144.044495	257753.5
144.080597	12022960.0
145.064606	580907.375
146.059906	45872460.0
155.060501	563938.875
159.091705	4820546.0
160.0755	925556.1875
170.060104	3165863.0
173.5009	255311.5
173.514694	271237.3125
188.070602	32764820.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112855
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112855
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112855
SCANS=86
74.0233	917742.375
90.906303	248080.90625
91.048103	367075.5
91.053902	5975300.0
95.048203	245559.59375
105.069298	443840.1875
115.053902	7443215.0
116.048897	356795.8125
116.061699	475534.5
117.048599	431618.3125
117.0569	5095791.0
117.069603	2444560.0
118.064796	36402592.0
122.678398	244790.09375
130.064896	3788261.0
132.080505	6383807.0
132.863205	261393.40625
140.050003	270727.59375
142.064896	3694563.0
143.072693	8057903.0
144.044296	515497.3125
144.080505	9178448.0
145.064896	421540.1875
146.059799	33461970.0
155.060699	591128.375
159.091705	3771965.0
160.075394	817176.125
170.059998	2806407.0
173.507599	544765.1875
188.070496	25956080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112858
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112858
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112858
SCANS=87
74.023499	739130.875
91.054199	4326203.0
93.056801	186002.296875
103.054398	220686.40625
105.07	277659.90625
114.478699	209402.09375
115.054199	4908867.0
116.061897	294243.5
117.057297	2945026.0
117.069801	1614874.0
118.065102	25110280.0
121.602898	205428.296875
130.065094	2231804.0
132.080795	4459499.0
142.065094	2549483.0
143.072906	5089660.0
144.080795	5795639.0
145.065094	251218.703125
146.060104	22099280.0
155.060898	359726.0
159.091904	2281811.0
160.075806	555422.875
170.060394	1823389.0
173.506195	365457.90625
188.070694	16614500.0
197.362198	219412.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112860
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112860
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112860
SCANS=88
55.607201	114441.796875
69.153099	122944.203125
74.0233	171959.5
85.0839	148892.703125
91.054001	1418075.0
115.053902	1510173.0
116.0616	183435.296875
117.056999	925641.125
117.069603	483664.09375
118.064796	7646737.0
130.064896	769275.1875
132.080704	1439401.0
142.064896	749117.375
143.072693	1677875.0
144.080505	2095432.0
145.065994	154073.09375
146.059799	8201244.0
155.059998	302409.40625
159.091507	801610.6875
160.075897	218469.796875
170.059402	637029.1875
173.504501	268045.8125
188.070297	6326058.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112863
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112863
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112863
SCANS=89
67.064499	35883.039062
84.205498	34774.511719
91.569199	54661.761719
91.981102	35424.449219
95.316902	41425.699219
106.343903	36740.5
118.065102	42537.859375
129.139099	51449.78125
130.141907	106421.898438
132.080597	144687.796875
143.757996	47045.269531
146.059692	70827.140625
159.091797	190286.796875
173.506195	87061.296875
178.659103	43498.398438
187.719696	75125.007812
188.070496	59845040.0
188.446198	55658.570312
188.610504	43886.378906
189.073807	62158.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112865
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112865
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112865
SCANS=90
62.8428	143472.0
81.752899	138476.203125
84.280403	164214.40625
132.080505	379057.6875
159.0914	412921.09375
173.503006	298131.3125
187.7276	749463.375
188.070404	114315200.0
188.425903	457592.6875
189.073303	165671.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112868
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112868
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112868
SCANS=91
66.928001	180704.40625
130.1409	271640.0
140.525696	184007.09375
140.613007	204612.0
146.870102	191071.296875
173.510803	413707.8125
188.070297	61081680.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112873
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112873
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112873
SCANS=92
86.004799	120083.5
130.141602	156590.09375
173.509094	304259.6875
188.070602	12765400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112875
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112875
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112875
SCANS=93
52.5811	22927.259766
87.851898	26544.669922
115.9758	25443.400391
130.141602	97086.398438
173.510895	46856.449219
188.070404	4148013.0
189.072098	25901.099609
190.464493	25596.070312
199.356796	23350.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112878
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112878
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112878
SCANS=94
55.0177	31925.189453
55.1721	5222.200195
62.120701	4484.600098
65.038399	29492.789062
67.017303	6856.990234
67.053902	19272.630859
68.996803	28903.779297
69.032799	6644.870117
83.048897	23534.289062
85.027802	4847.339844
91.054001	32767.779297
93.033203	27248.419922
95.048897	47178.769531
97.028099	7302.049805
105.033203	8834.240234
105.044601	6032.990234
105.069702	14513.200195
107.048897	8167.0
111.0439	49193.21875
115.053902	23887.919922
119.048798	85179.796875
121.027802	8126.189941
122.866699	12565.769531
123.0438	810041.125
123.216904	9359.089844
123.225601	7942.02002
127.038902	16105.410156
133.029099	5283.390137
133.064606	23465.650391
135.042999	7242.560059
137.022995	21329.259766
137.059006	7791.870117
138.8255	14985.030273
139.038696	1154714.0
139.246201	10383.950195
139.258194	10212.660156
140.042206	5280.950195
143.048798	33541.441406
147.043793	236799.703125
151.038803	16351.339844
153.054199	5821.930176
161.059692	79794.59375
163.0383	15075.200195
165.054504	116227.203125
169.0495	13257.620117
177.054596	5926.569824
179.070206	20135.210938
181.049194	7383.509766
189.054001	15754.179688
207.065506	38599.960938
291.086212	8037.649902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112880
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112880
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112880
SCANS=95
50.060902	4671.120117
50.722301	5416.029785
53.829498	5300.819824
55.0177	27872.529297
57.7747	5069.459961
65.0383	21876.050781
67.053902	24869.080078
68.996803	21939.710938
69.033096	6656.339844
77.038399	7279.169922
83.048897	19026.869141
85.028397	7720.589844
91.053802	27921.589844
93.033302	22706.050781
95.048897	48084.988281
95.375298	5018.5
97.028297	8062.060059
105.033203	9241.610352
105.069603	9662.620117
107.0494	6727.600098
111.043701	63782.539062
115.0541	23792.039062
119.048798	83028.226562
121.028603	8591.830078
122.866997	13326.919922
123.0438	821838.5
123.217102	5836.660156
123.2258	16636.550781
127.038696	9166.889648
131.049301	8390.55957
133.064606	14710.349609
135.044296	7844.169922
137.023102	12076.620117
137.059296	12056.5
138.827103	24099.550781
139.038696	1141898.0
139.246307	10497.089844
139.257507	19066.470703
140.041306	6997.439941
143.048904	30789.410156
147.043793	239528.40625
147.281204	6496.350098
151.038803	18872.460938
153.055496	8437.599609
159.043503	7032.27002
161.059494	83822.453125
163.0392	16024.360352
163.075302	5137.740234
165.054398	110750.398438
169.049698	14030.129883
177.054398	10080.5
179.070602	21057.279297
181.050003	7252.240234
189.054398	15371.969727
207.065308	34628.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112886
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112886
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112886
SCANS=96
53.038399	7740.640137
55.0177	34038.328125
55.054001	4850.569824
62.075401	4462.620117
65.0383	23968.669922
67.053902	25788.949219
68.996803	31045.490234
69.033302	6849.680176
77.0383	8863.660156
82.953697	3945.169922
83.048798	19157.990234
91.053902	31688.259766
93.033096	29478.710938
93.839401	4132.870117
95.048798	43654.46875
105.032898	11849.589844
105.044197	5069.259766
105.069801	10243.070312
105.865501	3880.419922
107.049202	10692.540039
111.007103	5611.180176
111.037399	3965.280029
111.043701	47779.910156
115.053902	29996.529297
119.048798	91735.109375
121.028397	6019.319824
122.868301	20093.839844
123.0438	896286.3125
123.225601	20312.689453
125.060501	4483.290039
127.038597	20504.439453
131.049103	6924.779785
133.064606	22510.269531
135.043503	5591.419922
137.022995	19833.390625
137.059494	11953.419922
138.827606	24638.669922
139.038696	1268653.0
139.257095	22748.369141
140.042099	6938.589844
143.048798	41999.25
146.8134	5637.879883
147.043793	271028.0
149.059906	5240.129883
151.038696	22866.349609
151.076202	4838.799805
153.054504	10202.209961
157.548004	4342.77002
160.6418	4223.600098
161.045105	5054.870117
161.059494	96345.601562
163.0392	19705.789062
165.054398	130170.0
169.049606	13576.94043
175.400101	4225.339844
177.054092	10822.519531
179.070099	24390.490234
181.049393	6119.430176
189.054703	17835.210938
207.065002	44793.21875
241.156998	4774.029785
290.8638	4721.330078
291.086304	6765.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112888
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112888
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112888
SCANS=97
51.823299	5166.629883
55.0177	16764.009766
55.799099	5023.77002
60.0938	5381.600098
65.038399	17331.349609
67.053902	23779.179688
68.996902	20817.550781
69.937897	6340.180176
77.038399	6007.200195
83.048698	16496.949219
85.028099	6445.589844
91.053802	19194.839844
93.033302	12534.339844
95.048798	43374.378906
97.028099	7718.189941
105.033302	11282.530273
105.07	8068.310059
107.048897	6440.140137
111.0438	46835.929688
115.054199	23775.849609
119.049004	80796.742188
121.027496	10845.360352
122.866798	14297.070312
123.0438	644950.8125
123.226097	13502.610352
127.038803	15233.549805
133.064407	17846.640625
135.044098	5812.129883
138.826797	18566.990234
139.038696	997331.8125
139.258301	17579.259766
140.766602	6729.549805
143.010193	5533.990234
143.048996	24465.339844
147.0439	192316.796875
151.039307	17820.039062
153.054794	8304.419922
161.059692	74237.390625
163.038895	15761.780273
165.054504	109669.203125
169.049698	13115.589844
172.859604	5543.779785
177.054306	10416.219727
179.070206	19753.519531
189.054901	11431.360352
207.065399	36648.558594
275.760193	5657.640137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112890
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112890
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112890
SCANS=98
53.0383	6194.660156
55.017601	27932.910156
65.0383	19536.349609
67.053902	30367.439453
68.996803	30100.130859
69.033401	7468.950195
76.488899	4940.560059
77.0382	6925.899902
80.221001	5967.180176
81.032997	5791.430176
83.048798	18264.109375
86.306	4653.580078
91.053902	35298.660156
93.033203	23180.419922
95.043297	4865.75
95.048698	49592.429688
97.028	6184.609863
99.0439	5824.620117
105.033302	7555.629883
105.069603	11468.530273
107.049202	9467.959961
111.043701	59514.640625
115.053802	32413.820312
117.069199	5279.640137
119.048698	92127.789062
121.028297	7585.279785
122.866898	16897.570312
123.043701	785718.5
123.225899	12187.620117
127.039001	11439.530273
133.064606	17688.539062
135.043396	6164.779785
137.022903	14176.759766
137.059402	10480.709961
138.826599	21501.130859
139.038605	1155580.0
139.258194	18611.289062
143.048706	39427.449219
145.974396	4707.390137
147.043701	231391.0
149.058502	5689.600098
151.038605	19739.830078
153.054901	5400.399902
161.059402	71277.796875
163.038193	16099.379883
165.054199	111384.796875
169.049606	13923.139648
177.053894	13840.769531
179.070099	20592.619141
181.048798	7942.339844
189.055206	13340.519531
207.064896	34050.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112892
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112892
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112892
SCANS=99
119.049301	6181.959961
122.865601	15463.209961
123.044098	1179648.0
123.218102	9176.0
123.2276	9206.889648
124.989098	4112.009766
127.038696	5789.149902
129.430206	4564.22998
137.059601	13670.990234
138.824997	15369.320312
139.038895	1254216.0
139.246796	8606.150391
139.259293	8073.990234
147.044098	113459.601562
151.039001	257843.296875
153.054199	4790.490234
163.0401	4328.149902
164.777893	4382.75
165.054596	555923.1875
165.324997	3759.370117
165.339706	6158.689941
169.049698	32472.820312
173.517593	7334.580078
181.049805	9333.089844
200.285797	4068.969971
205.086304	4798.339844
209.530701	3720.280029
242.246597	5018.430176
249.075607	12754.480469
255.174805	4191.299805
273.075989	231412.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112894
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112894
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112894
SCANS=100
119.0494	6677.560059
122.867104	26778.419922
123.043999	1226123.0
123.227303	22557.490234
127.039001	10852.990234
137.060303	12577.450195
138.826706	28153.400391
139.039001	1283751.0
139.258896	23287.240234
140.042496	5246.370117
147.044006	98233.617188
151.038895	268879.59375
153.055206	5894.109863
164.778595	10037.820312
165.054703	561351.375
165.337997	8171.439941
169.049805	37021.660156
173.516495	8131.77002
181.048492	5717.279785
187.440704	5590.560059
205.088501	6923.529785
242.247192	6616.299805
249.076004	13816.030273
273.075806	226180.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112895
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112895
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112895
SCANS=101
122.857697	7847.080078
122.867401	16188.429688
123.043999	958759.8125
123.2164	7495.200195
123.227097	16478.0
127.039299	5284.839844
137.059494	8458.860352
138.227905	4925.419922
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147.044098	66543.960938
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169.049393	30580.529297
181.050293	5730.209961
191.7677	4750.390137
202.463593	4322.759766
223.940308	4916.629883
249.076004	10232.339844
273.075989	190186.0
286.679291	4451.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112898
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112898
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112898
SCANS=102
84.567497	3508.290039
104.1856	3169.110107
111.043999	3934.02002
122.866699	15522.990234
123.043999	940337.6875
123.199303	4854.220215
123.227097	10003.709961
124.047401	5522.100098
127.039101	5978.22998
137.059799	10374.120117
138.815002	6123.109863
138.826004	16860.570312
139.038895	999394.1875
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139.259201	12821.230469
147.044006	80489.15625
151.039001	208382.59375
153.054398	6835.709961
156.926102	3930.350098
164.778107	6055.240234
165.054596	434097.6875
165.338699	4271.319824
169.049698	27214.390625
183.485001	3650.620117
205.0858	5369.509766
242.246994	7781.189941
243.251007	7015.450195
249.075607	12417.330078
265.642487	3201.51001
271.959503	4193.319824
273.076111	179736.796875
275.985291	3685.949951
290.274292	4129.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112899
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112899
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112899
SCANS=103
99.886101	6117.120117
117.076897	4573.339844
122.865898	11771.719727
123.0438	691828.3125
123.218697	5287.759766
123.2276	10669.919922
127.038101	6626.02002
138.824402	12893.480469
139.038696	735774.8125
139.258698	10472.799805
147.043793	59751.808594
151.038696	140191.796875
164.777802	6825.27002
165.054504	324874.5
169.049698	26229.269531
242.248596	10188.290039
243.251297	5280.910156
273.076385	133057.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112901
PEPMASS=291.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112901
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112901
SCANS=104
51.023102	268445.09375
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159.0439	361009.40625
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177.054504	933437.875
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213.054703	69069.59375
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255.065094	145332.90625
273.075897	1266578.0
291.086609	7186477.0
292.091187	136454.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112902
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112902
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112902
SCANS=105
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231.067001	693901.6875
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273.076111	2192961.0
291.0867	10944650.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112904
PEPMASS=291.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112904
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112904
SCANS=106
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268.092194	379478.3125
273.076111	2619670.0
291.0867	11933710.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112907
PEPMASS=291.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112907
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112907
SCANS=107
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181.0495	1119791.0
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193.941895	341793.1875
207.065308	6455650.0
249.075806	1476021.0
268.019806	421887.3125
273.075409	1306661.0
291.054291	592523.3125
291.086609	8856100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112909
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112909
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112909
SCANS=108
50.390202	299106.0
55.017799	929763.3125
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63.985401	340984.5
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207.065201	3493584.0
249.075607	549186.375
273.075897	1144046.0
291.056213	358629.0
291.087189	4956147.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112911
PEPMASS=291.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112911
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112911
SCANS=109
77.039101	65930.5
88.314201	50548.300781
95.049103	88811.882812
105.033203	170304.5
111.043602	222038.796875
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255.064697	135184.296875
273.075989	11841260.0
274.080109	82296.257812
292.090088	3445205.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112912
PEPMASS=291.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112912
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112912
SCANS=110
95.141899	430292.09375
119.049004	754170.0
122.044502	407081.1875
123.043701	52625440.0
123.054802	3202495.0
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124.0476	464344.3125
139.038696	59210472.0
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140.042007	506091.8125
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158.030396	462897.6875
165.054504	24106680.0
169.049103	1908537.0
249.076797	531349.3125
273.076111	10284500.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112914
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Catechin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112914
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112914
SCANS=111
102.4879	221758.5
123.0438	11807220.0
123.054604	742906.3125
139.038803	13457410.0
139.051605	726187.3125
147.044006	1157457.0
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168.287704	229887.203125
236.072403	241867.796875
273.076202	2465379.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112915
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112915
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112915
SCANS=112
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81.0634	34933.878906
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83.0914	33382.171875
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415.373596	16062.660156
432.311493	1921277.0
433.314697	175584.09375
450.322296	57748.558594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112917
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112917
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112917
SCANS=113
50.3932	302432.40625
52.960098	235342.0
55.054199	504461.0
67.053902	943384.3125
69.069901	494637.0
70.7873	262426.3125
74.1754	214287.296875
76.038902	5363217.0
76.044403	618207.3125
79.053902	696446.875
81.069504	1896905.0
83.085297	467047.59375
85.0644	1672290.0
91.053902	862772.625
93.069504	2328405.0
95.085197	2086204.0
105.069504	2130595.0
107.085197	3017864.0
109.1007	1727537.0
111.080002	389049.09375
117.069801	471943.0
119.085197	2393760.0
121.100899	2175197.0
123.116898	401743.1875
125.096603	343466.0
131.085297	1266963.0
133.100906	2996711.0
135.116501	2591656.0
137.096298	414613.90625
143.085999	592718.625
145.100906	2021975.0
147.116501	2800345.0
149.096207	403482.5
149.132095	2058529.0
151.112198	309885.0
155.085999	323283.59375
157.1008	739602.8125
158.080994	3090297.0
159.116699	2229201.0
161.132202	3048772.0
163.111496	1268523.0
163.148193	917134.8125
169.101898	456546.3125
171.117004	615519.875
172.096802	432174.3125
173.132401	1073724.0
173.473999	565104.875
175.111801	579640.5
175.147903	2570712.0
177.127502	1644916.0
183.117096	385331.6875
185.132401	1385810.0
187.147903	1373814.0
189.127594	636871.625
189.163605	1620158.0
191.144196	428233.3125
197.132996	500810.3125
198.1129	265010.09375
199.147995	1342591.0
201.163605	4301668.0
203.142807	464755.1875
203.178894	920536.3125
210.113297	260201.796875
211.147903	1380561.0
212.128693	517931.5
213.164001	1410556.0
215.144699	320091.09375
215.179306	3028993.0
217.158493	444320.40625
222.943893	318283.3125
225.165298	531394.8125
226.144608	411506.8125
227.179703	639520.125
229.158295	856112.3125
229.195602	763148.5
231.173904	562970.8125
238.143204	889645.1875
239.179398	1105402.0
241.196594	483998.0
243.174393	398656.0
243.211105	541295.375
245.184296	264649.6875
250.387604	235407.90625
252.1595	683259.625
254.202896	824186.5
255.211502	462948.6875
257.190887	588202.875
264.161011	478855.5
265.196198	389068.90625
297.26001	395027.90625
321.258087	3922787.0
339.26889	5604429.0
340.272095	701640.125
414.300903	35285568.0
415.304413	4651743.0
432.256409	286895.8125
432.311798	4541926.0
433.314514	712842.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112919
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112919
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112919
SCANS=114
55.054199	367664.59375
58.5187	240046.0
67.054199	331511.09375
69.490898	312098.3125
71.304802	289541.8125
76.039001	2618298.0
79.0541	333599.0
81.069603	1291376.0
83.085297	406000.40625
85.064499	832578.125
91.054298	533725.875
91.688202	244900.09375
93.069603	993390.875
95.085297	1623882.0
105.069603	1165548.0
107.085197	1513251.0
109.100899	978708.125
117.069099	267493.5
119.085297	1177857.0
121.1008	1336136.0
123.117104	370587.1875
131.086105	512887.5
133.1008	1211085.0
135.116806	1396784.0
141.958694	292847.8125
141.9711	290434.8125
143.085999	308737.59375
145.101196	1030166.0
147.116699	1606505.0
147.463196	259876.296875
149.132004	1407309.0
157.101196	290646.09375
158.080994	1757303.0
159.116806	1298145.0
161.132202	1403464.0
163.111298	857236.3125
163.148407	494723.40625
169.102295	340337.5
171.116302	424533.6875
173.132706	457471.6875
173.499207	891094.625
175.112198	527041.125
175.147995	1800465.0
177.127197	999932.875
185.133102	506149.90625
187.149506	653447.5
189.128494	552941.125
189.163498	982100.3125
199.149002	726407.375
201.163895	2044936.0
203.180893	352180.40625
211.147598	816901.125
212.130493	389844.90625
213.163696	752127.375
213.971695	261882.40625
215.179794	1609766.0
225.164993	464418.09375
227.179794	377510.59375
229.195404	508386.1875
230.981003	288258.6875
238.145599	552113.625
239.179993	498736.40625
243.210602	490666.40625
243.689407	284403.0
252.159698	473156.40625
252.588104	264878.09375
254.203094	479372.8125
257.19281	471086.40625
265.200287	266736.40625
278.176788	290914.6875
321.258606	2714455.0
332.223297	316010.3125
339.268799	3509690.0
396.289398	327138.0
414.301208	22305130.0
415.30481	2845138.0
432.312195	3143842.0
433.315186	364592.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112923
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112923
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112923
SCANS=115
55.054401	181704.0
56.750198	128441.898438
57.831299	143259.296875
59.5065	136388.5
67.054199	266223.40625
67.068398	140175.296875
76.039001	1258753.0
81.069801	395295.1875
85.065102	287462.5
91.054298	193085.296875
93.069801	527721.375
95.085899	304379.59375
105.069702	527513.8125
105.077301	151133.703125
107.085297	844968.5
109.101196	486657.8125
119.085098	705001.0
121.100899	609789.625
131.085693	309257.0
133.100906	619850.8125
135.116806	525515.125
137.095795	137963.5
143.085495	214737.5
145.101593	510739.40625
147.116592	625287.625
149.132294	445298.90625
157.101105	168278.5
158.0811	827927.8125
158.391907	140400.40625
159.117004	588819.375
161.132401	643333.5
163.112	378022.8125
163.148193	222351.90625
171.116806	162633.90625
173.132904	235254.09375
175.111694	194923.40625
175.147995	735417.8125
177.127594	375404.8125
185.133896	273273.90625
187.149399	305645.0
189.164505	390307.1875
197.132706	171802.59375
199.148895	350269.3125
201.163803	1060261.0
211.148697	423605.5
213.162994	225818.703125
215.179794	468187.09375
225.164307	266965.40625
227.181305	179762.296875
229.160095	244951.40625
238.144104	233504.90625
239.181396	341054.1875
243.211105	277533.3125
254.203201	321911.5
297.221191	171123.5
321.259003	942423.625
339.269287	1201182.0
414.301514	8881951.0
415.304901	1079157.0
432.3125	1185115.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112925
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112925
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112925
SCANS=116
50.558998	79274.59375
56.434799	70929.132812
57.748199	66507.390625
67.0541	92501.539062
76.039001	369361.0
84.790497	82546.78125
85.064598	151883.90625
93.069801	157187.40625
95.085602	156222.59375
105.069702	163020.203125
107.085098	312058.8125
109.100998	156889.296875
119.085503	186792.203125
121.1008	238615.703125
131.085602	142049.59375
133.100403	215347.40625
135.116592	240907.0
145.1008	165894.40625
147.117004	197700.0
149.132599	140194.296875
158.0811	263726.40625
159.117096	151020.703125
161.132401	220494.0
163.111694	90576.25
167.487595	79819.09375
173.4991	148440.40625
175.147995	259119.09375
177.127701	162723.0
185.131805	108101.398438
187.147003	117332.296875
189.163895	154574.59375
201.164001	370473.8125
202.060394	254.330002
213.164001	122974.703125
215.179504	187754.0
321.258698	366585.8125
339.270203	596363.8125
414.302307	3501653.0
415.303589	236908.0
432.312714	355369.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112927
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112927
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112927
SCANS=117
146.1866	296158.59375
146.1987	336860.09375
146.2314	431656.3125
185.214294	244874.796875
213.303207	295629.90625
294.721313	419521.5
326.871887	358671.59375
414.302002	37666440.0
415.246185	405537.0
415.305298	5390369.0
415.861115	385346.09375
432.312286	194582400.0
433.315887	14788560.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112929
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112929
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112929
SCANS=118
144.288101	245619.796875
173.4767	2873789.0
187.199402	317397.1875
308.60321	405970.6875
311.581207	305766.40625
414.302002	10424820.0
415.305695	2156002.0
432.312286	57462888.0
433.315613	5102327.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112933
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112933
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112933
SCANS=119
173.499603	424863.1875
240.077499	105888.898438
396.160187	124989.203125
414.302185	1889349.0
415.305389	324768.8125
432.3125	10939760.0
433.315887	1023523.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112935
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112935
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112935
SCANS=120
55.0541	399527.5
57.069901	167410.40625
67.053902	467235.6875
76.039001	2311140.0
79.053703	251242.59375
81.069603	1088235.0
83.085403	181140.0
85.0644	601447.0
91.054298	277106.8125
93.069603	981776.3125
95.085098	969760.0
97.1007	142312.0
105.069702	704456.375
107.085297	1469566.0
109.100998	764700.125
117.069298	177645.203125
119.085297	1142078.0
121.1008	890619.625
123.116798	196210.0
131.085098	506683.3125
133.100906	1073892.0
135.116806	751631.375
137.096497	209181.09375
145.1008	706647.8125
147.116699	924188.375
149.132294	785550.3125
157.100998	318846.40625
158.081207	865860.875
159.116394	514727.8125
161.132507	962496.5
163.111603	396285.40625
163.148193	235202.796875
171.116501	281165.6875
173.132507	344860.1875
175.111496	131200.90625
175.147995	838485.375
176.600998	122485.5
177.127197	390558.90625
185.132202	312813.40625
187.147598	274482.40625
189.163193	358547.90625
197.132004	182260.90625
199.148499	283933.3125
201.163895	950080.8125
213.163696	142468.59375
215.179306	423013.59375
227.179504	162874.90625
238.145798	194437.59375
321.257111	167317.0
339.266907	148192.40625
414.299988	695273.8125
416.07959	151868.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112936
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112936
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112936
SCANS=121
51.850498	100197.703125
55.0541	336924.0
57.069698	137694.203125
66.019501	116543.398438
67.053902	446422.0
69.069603	153295.59375
73.955597	102077.5
76.039101	2813038.0
79.054001	378821.1875
81.065498	117049.796875
81.069702	1177730.0
82.987099	111789.796875
83.085098	289345.59375
85.064598	895099.3125
91.054199	478052.6875
93.069603	1001906.0
95.085297	1131179.0
105.069801	906650.3125
107.085403	1132903.0
109.101097	839837.125
119.085602	1228854.0
121.100998	924212.3125
123.116898	289634.40625
131.085693	397728.6875
133.101105	1026778.0
135.116699	993159.875
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143.085007	160079.796875
145.100906	677954.8125
147.116806	1059562.0
149.132507	972748.125
151.112198	210923.59375
157.101105	267145.40625
158.081299	1236058.0
158.488403	127780.796875
159.116898	865146.8125
161.132507	1036450.0
163.111694	338123.0
163.147903	277659.90625
169.101196	164998.40625
171.117096	196386.703125
173.132401	251320.09375
175.110992	170854.59375
175.148102	987034.875
177.127106	465782.09375
183.116196	209138.90625
185.132401	335559.59375
187.147995	376511.0
189.163895	456028.6875
199.148499	239009.09375
201.163895	1035794.0
203.1427	157690.703125
203.179398	182215.59375
211.1483	374513.0
213.163696	324385.8125
215.179504	682274.625
225.164505	145342.203125
227.180405	176003.40625
229.158707	128127.398438
238.144104	140322.59375
239.179092	185506.796875
241.194901	171439.40625
254.204498	140579.703125
257.19101	129376.296875
321.257904	276881.40625
339.268799	412773.09375
414.302704	761400.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112938
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112938
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112938
SCANS=122
50.2551	117573.796875
55.053902	228133.796875
67.054001	316771.3125
69.069603	174892.5
76.035301	139646.0
76.039001	2036822.0
79.0541	232499.0
81.069504	910179.8125
85.0644	648559.8125
91.054199	281830.3125
93.069397	737234.8125
95.085197	808720.375
105.069603	652678.375
107.085098	958981.8125
109.100899	605006.1875
119.085098	680207.375
121.1008	769657.375
123.116096	224713.5
123.757797	124758.796875
131.085403	341092.09375
133.100693	656133.125
135.116592	716001.0
143.085205	200362.796875
145.1008	666310.8125
147.116302	760204.8125
149.132095	746409.875
157.100601	155025.90625
158.080795	951388.125
159.116394	508218.1875
161.132294	747507.0
163.112	353638.5
163.147507	143941.703125
169.101196	133290.59375
171.116699	225409.203125
173.131699	222070.296875
173.516098	198012.203125
175.111496	155020.203125
175.147705	690598.1875
177.127304	368112.0
185.132797	246386.09375
187.149002	246199.203125
189.163696	283344.0
194.369202	137689.90625
201.163406	780979.8125
203.179199	152148.59375
211.147797	227259.796875
213.164505	143337.40625
215.179306	463056.40625
231.653	114753.5
286.397308	123295.898438
321.259705	195240.40625
339.26651	263409.8125
414.300812	678852.625
416.03009	179189.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112940
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112940
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112940
SCANS=123
51.186001	91171.789062
52.759899	92851.273438
55.0541	308278.5
60.937199	95372.039062
62.633701	89613.546875
67.0541	488188.0
76.0392	2149206.0
77.2547	99114.726562
79.054001	281456.6875
81.069702	978998.875
81.073898	98096.4375
83.085098	229592.703125
85.064697	740804.625
91.054199	379948.8125
93.069702	806282.5
95.085297	958399.375
105.069801	873368.0
107.085503	1017233.0
109.100998	644300.8125
117.07	147733.09375
119.085503	1029320.0
119.092201	85781.726562
121.101097	908392.0
123.079697	107781.5
123.116501	103536.0
131.085693	411885.3125
132.126694	98178.90625
133.100998	979074.875
135.116699	720080.5
137.0961	104949.203125
143.085693	213442.796875
145.101196	622051.375
147.116898	857145.5
149.0961	181207.5
149.132401	733094.5
151.111206	124981.796875
157.101196	264219.59375
158.081207	950816.375
159.117096	613832.875
161.132599	803810.8125
163.111496	422396.59375
163.148804	204129.296875
169.1008	122203.0
171.116196	221538.796875
173.132996	304274.3125
173.516296	204860.40625
175.147995	697652.5
177.127899	379771.6875
185.132599	293607.3125
187.148407	243887.0
189.129501	157962.296875
189.163803	309032.90625
197.131607	132689.09375
199.147507	100686.796875
201.163895	1023266.0
211.148499	300820.5
213.164001	203568.09375
215.179306	584643.625
225.1642	178932.5
227.178802	123685.5
239.180099	224726.90625
294.928101	100785.101562
321.259094	221680.40625
339.266815	236004.296875
414.301605	615269.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112943
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112943
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112943
SCANS=124
54.697601	116412.296875
55.054298	227043.296875
60.416	125904.0
61.360699	120062.5
67.053902	444326.59375
67.288696	123582.101562
68.697403	117884.898438
69.069801	183392.5
76.039101	2004970.0
79.0541	218317.796875
80.567299	121474.898438
81.069504	868407.8125
83.085197	207998.59375
85.064499	575411.875
91.0541	203835.5
93.069603	793298.625
94.198601	119492.5
95.085197	842006.8125
105.069702	575755.3125
107.085403	1180302.0
109.100998	592175.375
119.085297	833307.0
121.100899	679966.125
131.085907	344429.3125
133.0905	161656.90625
133.101105	926585.625
135.116501	844407.3125
143.085297	129602.796875
145.100693	691259.875
147.116699	837849.875
149.132294	619479.125
157.100998	275917.3125
158.0811	793391.875
159.116592	731225.625
161.132202	827412.875
163.111893	325734.8125
163.147797	231020.703125
169.1008	173673.90625
171.116898	146195.59375
173.132507	229576.5
173.4953	220855.296875
175.148193	733607.625
177.126907	347051.6875
185.134201	239340.5
187.148102	164439.0
189.163498	355357.90625
199.147903	187536.40625
201.163803	689580.1875
211.147507	256051.40625
213.163803	259248.296875
215.179398	474926.8125
227.181	215511.703125
287.714508	145844.0
299.644287	131979.296875
321.259796	199451.796875
339.270203	265378.8125
414.301208	426466.8125
416.005188	166803.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112944
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112944
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112944
SCANS=125
138.349106	7601.02002
148.4048	8113.660156
201.244904	16100.879883
259.253387	8024.0
305.452911	7771.890137
381.398102	8835.55957
408.567413	9934.44043
408.587799	10769.179688
408.652802	16260.820312
414.300812	6788695.0
415.304108	85451.023438
416.655609	11927.669922
429.817291	25164.359375
432.31131	22700960.0
433.314514	264676.09375
434.826385	23778.630859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112946
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112946
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112946
SCANS=126
119.973	70861.023438
132.488907	64137.03125
169.4328	91348.632812
173.498398	175428.703125
182.517303	78452.320312
232.878006	80464.09375
256.060608	94875.46875
409.256989	148276.703125
409.317413	121438.203125
414.302399	8638887.0
415.304688	184143.703125
432.31311	51575340.0
433.316895	476736.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112947
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112947
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112947
SCANS=127
121.599701	78926.539062
173.519196	205918.59375
194.865402	116085.398438
218.717697	108528.203125
246.613907	115523.703125
251.509293	107541.898438
253.211899	112505.898438
320.94519	119533.296875
338.066498	105328.796875
342.001312	114529.101562
344.029114	106354.796875
363.007996	121117.898438
394.622711	150453.0
409.289795	115857.5
409.371307	158122.59375
409.424805	154847.09375
414.302002	7973507.0
415.303986	121167.796875
432.3125	46762240.0
433.316315	350993.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112949
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112949
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112949
SCANS=128
127.256401	100774.398438
152.275696	102419.703125
163.530594	112568.101562
236.652893	127706.398438
240.447296	126546.203125
305.631012	114568.601562
409.363312	218671.59375
409.423798	196686.0
414.302185	6645242.0
421.670685	142677.59375
432.312592	39712240.0
433.316193	411404.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112951
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycochenodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112951
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112951
SCANS=129
131.912506	74104.453125
160.947296	82580.101562
172.703506	84282.960938
202.056595	260.980011
278.695496	110181.398438
409.305115	208604.59375
409.364899	137799.90625
414.300812	4716533.0
415.305603	116621.5
432.311188	26407690.0
433.317291	258209.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112952
PEPMASS=343.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=beta-Lactose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-DCSYEGIMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112952
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112952
SCANS=130
55.017899	10601.320312
57.033298	25549.880859
61.028198	237725.296875
61.032101	43537.199219
69.033203	60116.25
71.049004	12521.099609
73.028099	117187.296875
81.033096	25614.689453
85.028099	569325.1875
85.0345	68549.84375
85.037598	23292.470703
87.044098	12849.450195
88.793999	9352.679688
91.038597	352450.8125
91.045799	38767.898438
97.028	190238.5
97.035896	20732.369141
99.043701	23722.720703
101.023903	11922.339844
103.039101	18680.109375
104.431503	8279.509766
109.028099	43247.800781
115.038399	27079.480469
115.046799	8165.129883
127.038696	243015.90625
127.050201	12378.700195
145.049194	475973.09375
145.063095	30579.869141
146.196304	11539.299805
146.206207	16683.289062
146.226105	11461.589844
158.691498	10571.299805
163.059906	744544.875
163.076996	35487.128906
203.054703	10827.759766
325.115112	11030.75
337.2099	8508.889648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112954
PEPMASS=343.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=beta-Lactose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-DCSYEGIMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112954
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112954
SCANS=131
55.017799	6198.27002
57.033401	25841.910156
61.028198	271343.3125
69.033302	41554.449219
71.049301	6673.439941
73.028198	96148.570312
81.033203	18529.919922
85.028297	424176.5
87.044098	5291.140137
91.038803	241297.703125
97.0215	7590.180176
97.028198	155195.59375
99.043999	18006.660156
103.039101	8215.120117
109.028297	26478.119141
115.038803	14435.290039
127.038902	136174.796875
140.050293	4951.529785
145.0495	187502.0
163.060196	117839.398438
173.518005	4508.490234
254.268295	4858.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112955
PEPMASS=343.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=beta-Lactose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-DCSYEGIMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112955
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112955
SCANS=132
57.033298	34939.070312
60.919701	7738.910156
61.028198	324365.1875
66.938499	7193.200195
68.306702	6227.089844
69.033203	65170.109375
71.049004	9468.839844
73.028198	119342.796875
81.033401	17735.580078
85.028198	550636.625
87.043602	10481.790039
91.038696	293781.09375
97.028198	185801.796875
99.043999	25901.179688
109.028198	27843.679688
115.039001	17494.589844
126.470299	7766.509766
126.922401	6628.029785
127.038803	147584.296875
139.485901	6606.240234
145.049301	224791.796875
163.059998	123826.0
173.517105	18968.419922
174.383194	8294.509766
179.544296	6858.370117
183.470993	7051.689941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112957
PEPMASS=343.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=beta-Lactose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-DCSYEGIMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112957
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112957
SCANS=133
55.489899	7858.620117
57.033199	28514.160156
61.028099	283337.8125
69.033096	59177.890625
73.028099	115861.296875
77.336899	7910.47998
81.033203	21466.580078
85.028099	484938.5
91.038597	286915.3125
97.028	181006.5
99.043701	28800.470703
109.028	28503.990234
115.038803	17044.779297
127.038696	142768.5
145.049103	176436.59375
163.059799	107740.203125
175.247101	9523.650391
239.697495	11575.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112960
PEPMASS=343.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=beta-Lactose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-DCSYEGIMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112960
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112960
SCANS=134
50.238899	10974.799805
57.033298	35695.570312
61.028198	278642.40625
69.033203	46966.03125
71.0494	12021.599609
73.028198	110234.5
81.033302	16218.009766
85.028198	470594.3125
91.038803	248756.703125
97.028198	186765.0
99.0439	24716.490234
103.038803	14266.44043
109.028603	23558.910156
115.038803	16190.669922
127.038902	175203.296875
145.049301	206945.5
163.059998	124164.0
260.071289	9746.830078
284.68869	9018.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112962
PEPMASS=343.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=beta-Lactose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-DCSYEGIMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112962
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112962
SCANS=135
56.0741	8244.080078
57.033298	27759.869141
61.028099	143452.796875
62.205101	8369.099609
69.033203	27780.539062
73.028099	62583.570312
81.033203	11655.0
85.022903	14022.769531
85.028099	261677.09375
91.038696	137609.296875
97.028099	89158.203125
99.044197	17330.650391
110.959602	9395.219727
112.167297	8161.689941
127.038696	84726.1875
145.049194	114371.296875
163.059998	60553.609375
173.517303	21053.929688
238.811005	11173.049805
254.196304	9081.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112966
PEPMASS=343.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=beta-Lactose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-DCSYEGIMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112966
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112966
SCANS=136
55.017899	10601.320312
57.033298	25549.880859
61.028198	237725.296875
61.032101	43537.199219
69.033203	60116.25
71.049004	12521.099609
73.028099	117187.296875
81.033096	25614.689453
85.028099	569325.1875
85.0345	68549.84375
85.037598	23292.470703
87.044098	12849.450195
88.793999	9352.679688
91.038597	352450.8125
91.045799	38767.898438
97.028	190238.5
97.035896	20732.369141
99.043701	23722.720703
101.023903	11922.339844
103.039101	18680.109375
104.431503	8279.509766
109.028099	43247.800781
115.038399	27079.480469
115.046799	8165.129883
127.038696	243015.90625
127.050201	12378.700195
145.049194	475973.09375
145.063095	30579.869141
146.196304	11539.299805
146.206207	16683.289062
146.226105	11461.589844
158.691498	10571.299805
163.059906	744544.875
163.076996	35487.128906
203.054703	10827.759766
325.115112	11030.75
337.2099	8508.889648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112968
PEPMASS=343.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=beta-Lactose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-DCSYEGIMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112968
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112968
SCANS=137
55.017799	6198.27002
57.033401	25841.910156
61.028198	271343.3125
69.033302	41554.449219
71.049301	6673.439941
73.028198	96148.570312
81.033203	18529.919922
85.028297	424176.5
87.044098	5291.140137
91.038803	241297.703125
97.0215	7590.180176
97.028198	155195.59375
99.043999	18006.660156
103.039101	8215.120117
109.028297	26478.119141
115.038803	14435.290039
127.038902	136174.796875
140.050293	4951.529785
145.0495	187502.0
163.060196	117839.398438
173.518005	4508.490234
254.268295	4858.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112970
PEPMASS=343.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=beta-Lactose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-DCSYEGIMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112970
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112970
SCANS=138
57.033298	34939.070312
60.919701	7738.910156
61.028198	324365.1875
66.938499	7193.200195
68.306702	6227.089844
69.033203	65170.109375
71.049004	9468.839844
73.028198	119342.796875
81.033401	17735.580078
85.028198	550636.625
87.043602	10481.790039
91.038696	293781.09375
97.028198	185801.796875
99.043999	25901.179688
109.028198	27843.679688
115.039001	17494.589844
126.470299	7766.509766
126.922401	6628.029785
127.038803	147584.296875
139.485901	6606.240234
145.049301	224791.796875
163.059998	123826.0
173.517105	18968.419922
174.383194	8294.509766
179.544296	6858.370117
183.470993	7051.689941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112971
PEPMASS=343.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=beta-Lactose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-DCSYEGIMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112971
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112971
SCANS=139
55.489899	7858.620117
57.033199	28514.160156
61.028099	283337.8125
69.033096	59177.890625
73.028099	115861.296875
77.336899	7910.47998
81.033203	21466.580078
85.028099	484938.5
91.038597	286915.3125
97.028	181006.5
99.043701	28800.470703
109.028	28503.990234
115.038803	17044.779297
127.038696	142768.5
145.049103	176436.59375
163.059799	107740.203125
175.247101	9523.650391
239.697495	11575.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112977
PEPMASS=343.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=beta-Lactose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-DCSYEGIMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112977
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112977
SCANS=140
50.238899	10974.799805
57.033298	35695.570312
61.028198	278642.40625
69.033203	46966.03125
71.0494	12021.599609
73.028198	110234.5
81.033302	16218.009766
85.028198	470594.3125
91.038803	248756.703125
97.028198	186765.0
99.0439	24716.490234
103.038803	14266.44043
109.028603	23558.910156
115.038803	16190.669922
127.038902	175203.296875
145.049301	206945.5
163.059998	124164.0
260.071289	9746.830078
284.68869	9018.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112983
PEPMASS=343.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=beta-Lactose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-DCSYEGIMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112983
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112983
SCANS=141
56.0741	8244.080078
57.033298	27759.869141
61.028099	143452.796875
62.205101	8369.099609
69.033203	27780.539062
73.028099	62583.570312
81.033203	11655.0
85.022903	14022.769531
85.028099	261677.09375
91.038696	137609.296875
97.028099	89158.203125
99.044197	17330.650391
110.959602	9395.219727
112.167297	8161.689941
127.038696	84726.1875
145.049194	114371.296875
163.059998	60553.609375
173.517303	21053.929688
238.811005	11173.049805
254.196304	9081.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112987
PEPMASS=222.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-alpha-D-glucosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112987
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112987
SCANS=142
53.038399	224774.0
53.041599	48711.640625
54.033699	23038.029297
55.0177	151905.5
55.021	26218.490234
55.054001	94783.078125
55.057301	17352.320312
56.049301	250307.796875
56.052799	43075.441406
57.033501	19862.269531
58.0289	16335.240234
58.065102	8584.860352
60.044201	251356.703125
60.048	41748.078125
61.028198	181393.09375
61.032101	29186.189453
65.038597	11296.519531
67.041496	7465.819824
68.049202	173560.796875
68.053802	27782.189453
69.033203	447170.1875
69.038002	65580.296875
69.057503	11102.360352
70.028397	27163.369141
70.064796	199483.296875
70.069702	27916.650391
70.442101	8661.330078
71.012703	11875.269531
71.048798	65069.78125
71.053703	10061.889648
72.044098	133064.796875
72.049004	17489.939453
73.028198	34640.980469
80.049202	235971.40625
80.055099	26964.289062
81.033203	468302.6875
81.0392	56538.78125
82.028397	87293.273438
82.064903	96964.460938
83.012497	155952.296875
83.036301	49948.300781
83.048798	77332.992188
84.044098	2254240.0
84.050499	251847.296875
84.053398	86394.382812
85.028099	32772.179688
86.0597	30401.070312
95.036903	13840.179688
96.044098	2457497.0
96.051804	231896.796875
96.055298	89040.867188
97.028198	666511.375
97.036003	59833.289062
97.039597	19027.400391
97.051903	53945.75
98.0233	52084.910156
98.0597	986525.375
98.067802	84977.648438
98.071297	36866.289062
99.0438	182580.90625
100.039001	63161.589844
101.023102	54308.058594
108.044098	116736.203125
109.028198	564139.625
109.037498	42783.71875
110.0597	65499.230469
113.046997	12285.94043
114.054802	145840.796875
114.064301	10609.169922
116.070297	53451.960938
124.0392	72860.84375
126.054703	3509787.0
126.0662	227868.09375
126.071098	111900.0
127.038803	236080.296875
138.054794	9407138.0
138.067902	523522.40625
138.073395	318197.59375
139.059097	12901.400391
140.070404	33321.878906
144.065308	2694059.0
144.079193	145763.0
144.085098	87105.398438
145.049896	18987.460938
146.567596	8157.470215
150.055496	11846.030273
156.065704	24703.589844
162.076202	51603.0
168.065506	2506707.0
168.082901	108149.296875
168.090607	78420.296875
173.479904	13494.330078
186.076096	1837356.0
186.096497	67453.8125
186.104996	48453.359375
204.086807	1763429.0
204.110504	58169.730469
204.120697	46648.449219
222.097397	37789.988281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112989
PEPMASS=222.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-alpha-D-glucosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112989
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112989
SCANS=143
53.038399	154812.703125
53.041599	29938.119141
54.034	10873.400391
54.305	8160.950195
55.017601	113571.203125
55.021	21765.939453
55.054001	70846.46875
55.0574	14796.450195
56.049301	206455.40625
56.052799	40013.949219
57.0336	18291.419922
57.5312	8537.980469
58.0289	16474.119141
58.065102	10574.69043
60.044201	173889.203125
60.048	30805.640625
61.028198	151163.796875
61.032101	24216.410156
68.049202	126220.5
69.033203	335511.5
69.038002	49627.121094
69.056999	7736.620117
70.028503	21993.099609
70.064796	131837.5
70.069603	21567.970703
71.012497	10582.469727
71.048897	43620.910156
72.044197	108545.5
72.049103	13455.540039
73.028503	16942.75
80.049202	197007.796875
81.033203	314243.90625
81.0392	38722.289062
82.028503	42294.019531
82.064796	58996.390625
83.012497	102792.296875
83.0364	37961.339844
83.048798	37312.628906
84.037804	49676.699219
84.044098	1610101.0
84.050499	192530.0
84.053497	47048.710938
85.027901	26578.109375
86.060097	22657.919922
96.044098	1666745.0
96.051804	163195.703125
96.055397	55185.121094
97.028198	452915.40625
97.036102	38042.949219
97.052399	25348.779297
98.0233	23423.330078
98.0597	705185.375
98.067802	65991.773438
99.0438	122576.101562
100.038902	35035.589844
101.023201	32236.029297
103.038803	9269.820312
108.044098	84299.539062
109.028099	368635.09375
109.037498	30909.910156
110.0597	46341.238281
113.047501	16561.060547
114.054802	93146.007812
114.064499	11169.969727
116.070396	27928.630859
124.039101	52969.878906
126.054703	2649128.0
126.0662	180059.796875
126.071198	81139.140625
127.038696	178207.40625
127.342102	6889.240234
138.054794	6592967.0
138.067902	382545.3125
138.073395	215437.296875
140.070602	17541.679688
144.065308	1902586.0
144.079193	104105.5
144.085098	58987.75
150.055405	10628.150391
156.066101	20855.539062
162.075897	35226.808594
168.065506	1747431.0
168.082901	85074.632812
168.090393	49215.171875
186.076096	1358590.0
186.096497	50465.660156
186.104996	40282.769531
204.086807	1350199.0
222.097702	25642.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112991
PEPMASS=204.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-alpha-D-glucosamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112991
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112991
SCANS=144
52.110199	8810.769531
59.814201	7418.540039
69.227303	8925.910156
75.935898	8571.429688
79.042099	9660.820312
82.884102	8665.299805
84.044098	201448.0
84.053703	10254.759766
96.044998	31760.310547
98.059799	46531.429688
109.0289	11771.080078
126.054703	3446638.0
126.066101	232701.40625
126.071098	116912.0
127.038597	9026.30957
138.054794	6343629.0
138.067902	366505.3125
138.073395	214735.203125
140.070999	16027.860352
144.065308	837735.125
144.078995	46785.558594
144.085297	29897.630859
145.0504	16923.720703
168.065399	9118124.0
168.082794	433756.1875
168.090393	288011.3125
173.475998	16029.129883
186.076096	16340880.0
186.096405	627266.1875
186.104996	458807.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112992
PEPMASS=204.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-alpha-D-glucosamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112992
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112992
SCANS=145
52.396	114385.703125
71.215202	106540.5
72.304703	142741.203125
74.2024	101422.101562
82.074799	125029.203125
84.044296	343921.90625
94.647697	100755.0
126.054604	7932483.0
126.066101	507809.09375
138.054794	11481990.0
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138.073196	369384.8125
144.065308	1438738.0
154.842407	117770.5
168.065399	21034070.0
168.0905	613512.3125
186.076004	49309300.0
186.096298	1718065.0
186.104904	1390343.0
208.323395	121676.296875
211.480698	123928.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112994
PEPMASS=204.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-alpha-D-glucosamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112994
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112994
SCANS=146
68.862999	156987.90625
71.129601	146793.40625
75.182999	150286.5
84.044403	472560.09375
126.054703	8439370.0
138.054794	10626090.0
138.067993	578074.875
144.065308	1608495.0
168.065399	20193240.0
168.090195	577841.625
186.076096	48320512.0
186.096405	1842227.0
186.104706	1399765.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112996
PEPMASS=244.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-alpha-D-glucosamine - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112996
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112996
SCANS=147
68.280701	6703.879883
72.624603	6463.950195
91.265297	6873.370117
94.040802	6624.490234
96.875702	6487.799805
124.036598	108504.296875
136.975006	6570.810059
143.031097	196189.5
148.036606	300893.3125
166.047195	38631.671875
167.031403	32563.480469
184.058105	17204.589844
196.057999	31753.839844
208.057693	14903.0
225.622101	23376.640625
226.068497	3514815.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112998
PEPMASS=244.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-alpha-D-glucosamine - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112998
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006112998
SCANS=148
65.304199	12797.049805
65.486504	12096.620117
75.483704	11937.969727
87.692703	12865.709961
95.520599	12946.700195
124.036697	153741.796875
143.031204	248915.703125
148.036697	429978.6875
166.047104	76422.8125
167.031693	44074.871094
173.558502	15623.490234
184.058502	24192.970703
195.210602	11631.55957
196.058304	38249.980469
197.383606	14250.820312
208.057999	22087.109375
225.613998	29644.359375
226.068695	5245880.0
226.536301	16014.780273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113000
PEPMASS=244.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-alpha-D-glucosamine - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113000
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113000
SCANS=149
85.097603	10779.780273
85.929398	10615.910156
100.978302	11682.099609
119.058998	13964.55957
124.036499	97954.09375
128.858902	12183.330078
143.031097	174982.09375
148.023895	20036.609375
148.036697	329357.3125
166.046997	36827.398438
167.031204	35061.46875
184.057297	13636.419922
196.057999	24131.900391
208.058197	16790.869141
226.068497	3668888.0
244.076599	11079.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113002
PEPMASS=244.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-alpha-D-glucosamine - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113002
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113002
SCANS=150
124.037102	35766.058594
143.031097	87907.671875
148.036697	119243.898438
166.048004	21452.759766
226.068695	1421434.0
231.033905	14056.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113003
PEPMASS=244.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-alpha-D-glucosamine - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113003
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113003
SCANS=151
67.030899	6510.450195
118.948997	7170.899902
123.954903	6231.169922
124.036797	11682.139648
143.031296	27274.740234
147.410797	6561.160156
148.036804	59860.558594
166.046097	6171.75
167.031403	6194.830078
196.057907	9003.009766
226.068604	562964.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113005
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cori ester (alpha-anomer) - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113005
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113005
SCANS=152
85.023102	4461.089844
85.028099	65675.523438
92.197701	3740.75
93.5242	3554.080078
97.021797	6587.220215
97.028099	99873.296875
98.854301	10248.05957
98.983803	705204.5
99.117104	6611.220215
116.994698	8271.519531
126.008102	3710.090088
127.038803	160103.90625
127.049698	9133.990234
140.010696	6048.72998
145.049194	168122.796875
163.059998	32663.960938
183.005096	23089.269531
195.005295	23976.509766
203.956299	3580.320068
207.004196	7525.359863
215.952194	4235.669922
224.571198	9837.299805
225.0159	1213306.0
225.472107	7833.089844
243.025803	9762.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113008
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cori ester (alpha-anomer) - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113008
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113008
SCANS=153
74.623802	7914.350098
79.133698	10266.219727
85.028198	48045.398438
97.028099	81526.398438
98.983902	536555.0
127.038803	117213.203125
145.049194	148136.703125
163.059998	19763.599609
183.004593	28491.169922
186.413803	10127.780273
225.016098	1136458.0
243.028702	10095.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113009
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cori ester (alpha-anomer) - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113009
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113009
SCANS=154
53.0383	21181.539062
55.017601	12859.620117
57.033298	39051.460938
61.0256	4569.379883
61.028099	52356.769531
69.033203	113272.0
71.048599	7703.709961
71.159798	5310.160156
73.028099	20533.710938
76.381302	5046.620117
81.033096	40488.789062
83.115303	5756.5
84.925201	6280.680176
85.028099	521893.6875
85.133904	6548.990234
87.0438	9649.259766
91.038597	15969.120117
97.028	207020.5
98.8545	21783.480469
98.983803	1852815.0
99.043198	13397.900391
99.110001	11166.679688
99.117104	14533.339844
101.023201	7485.629883
106.067596	4821.060059
109.028099	48813.441406
116.994499	21203.339844
127.038696	92439.75
140.010605	9865.730469
145.049194	82872.726562
155.086105	6014.939941
203.204193	5597.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113011
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cori ester (alpha-anomer) - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113011
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113011
SCANS=155
53.038502	26480.509766
55.017502	17338.410156
57.033298	45114.078125
61.028198	51537.699219
69.033203	117370.101562
71.048798	10628.620117
73.028099	22154.669922
81.033096	58393.609375
85.028099	540693.3125
87.043701	9001.889648
91.038803	9787.700195
97.028099	224637.703125
98.853401	16476.470703
98.983902	2052740.0
99.043701	19061.679688
99.117699	17543.140625
109.028198	49723.441406
116.994202	19307.210938
127.038696	113965.5
140.009598	12650.209961
145.049301	92555.632812
173.517395	13476.679688
245.277893	9009.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113013
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cori ester (alpha-anomer) - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113013
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113013
SCANS=156
53.038502	17092.050781
53.311798	10093.490234
55.017799	14963.889648
57.033199	43346.289062
61.028198	62144.699219
68.583603	14192.629883
69.033096	128602.5
71.049004	12707.990234
73.028297	18307.429688
81.033302	38983.25
85.028099	537053.625
91.038597	22925.099609
97.028099	253387.296875
98.855698	30915.740234
98.983902	1998725.0
99.044296	15634.389648
99.109497	15421.320312
99.115898	24777.320312
107.350403	10708.540039
109.028099	43284.699219
116.994904	16576.25
125.558098	9675.740234
127.038696	94370.34375
140.009903	12753.040039
145.049301	74364.070312
173.519196	12062.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113015
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cori ester (alpha-anomer) - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113015
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113015
SCANS=157
53.038502	19787.310547
55.0177	17121.119141
56.964401	8976.150391
57.033298	38703.171875
61.028099	46517.800781
69.033096	90390.96875
70.841202	9427.469727
71.049103	15064.669922
73.028099	13566.980469
78.815002	9414.980469
81.033096	32697.179688
82.5214	8638.879883
85.028099	411647.1875
87.0439	11684.530273
91.039101	13981.139648
97.028	168924.5
98.852798	19828.410156
98.983803	1540723.0
98.995598	39039.300781
99.043701	20128.410156
99.1185	13341.660156
109.028198	38717.808594
116.994202	12965.980469
127.038597	84591.6875
138.891495	10203.469727
145.049194	59880.46875
173.496506	19045.419922
250.998993	8948.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113017
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cori ester (alpha-anomer) - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113017
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113017
SCANS=158
55.017899	9036.330078
57.033501	23028.919922
60.076401	8044.669922
61.028198	35123.390625
63.446499	7124.140137
65.011803	7156.370117
69.033302	75383.789062
73.028297	10621.919922
81.033203	24677.320312
82.351196	8998.30957
85.028198	304859.40625
91.038696	14273.780273
92.812698	7626.939941
97.028099	139632.90625
97.0345	9271.480469
98.852203	10329.709961
98.984001	1117109.0
99.043701	15722.799805
99.118599	10065.55957
109.028198	27830.419922
116.994499	13468.700195
127.039001	51934.089844
136.4561	8021.129883
140.010498	13668.299805
145.049393	46226.691406
256.098114	8916.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113018
PEPMASS=283.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cori ester (alpha-anomer) - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113018
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113018
SCANS=159
50.248699	4829.560059
50.479	5085.299805
58.107399	5228.180176
66.215202	5731.810059
100.169296	6434.47998
116.706398	5117.02002
117.812302	5458.569824
120.965797	5195604.0
120.9767	394083.8125
120.9813	167406.90625
138.976395	94818.820312
185.042007	3498264.0
185.062103	148341.703125
185.070404	109479.703125
186.045197	15281.80957
194.716507	5567.350098
203.052399	17105.220703
222.999207	8681.679688
224.001907	15210.19043
283.019409	524135.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113020
PEPMASS=283.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cori ester (alpha-anomer) - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113020
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113020
SCANS=160
61.955399	7925.0
68.243698	9947.509766
81.279404	7682.180176
109.048203	12145.129883
120.965797	4295367.0
120.9767	289792.6875
120.981201	145436.59375
128.856003	8625.44043
138.976303	85091.34375
149.0401	27526.259766
162.977097	15124.620117
167.051407	19897.429688
185.042007	2762111.0
185.061905	120286.0
185.070404	74321.15625
186.045807	10153.669922
192.851105	9111.110352
192.987305	58302.871094
193.990906	56894.890625
203.053696	16891.039062
222.997894	89257.453125
224.001404	188172.296875
229.008606	16739.609375
247.017303	28987.990234
265.027496	32501.179688
283.018585	287713.40625
283.040985	161346.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113021
PEPMASS=283.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cori ester (alpha-anomer) - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113021
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113021
SCANS=161
73.677696	7863.839844
75.107201	8566.469727
91.2808	8574.799805
94.349297	10480.089844
97.4375	8229.860352
103.597	8444.169922
104.7314	7826.25
105.018303	7655.419922
120.965202	293884.90625
120.976097	21434.490234
173.475601	16584.050781
174.963104	17792.570312
184.686203	8457.429688
185.041107	1845898.0
185.061096	67680.742188
185.069504	56423.371094
192.046997	18153.240234
202.058807	6306.879883
202.560501	26822.710938
203.052094	12246.900391
220.518997	7477.390137
237.0047	67549.78125
255.015106	251621.40625
265.006409	10645.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113023
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UPD-alpha-D-Galactose - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113023
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113023
SCANS=162
53.002201	24873.179688
53.977501	15715.55957
57.283298	15544.19043
69.033302	336743.59375
70.028503	17443.859375
96.903702	299146.40625
96.955101	17476.599609
97.028198	14028220.0
97.149399	38424.800781
97.156898	259083.796875
97.295403	17516.869141
98.0112	16758.419922
98.984001	47641.769531
103.080299	15307.049805
103.575897	14010.219727
113.034302	479798.40625
115.039001	58392.070312
147.502701	16237.070312
148.039307	18061.740234
155.044495	33510.878906
158.362	17469.630859
167.045395	29254.849609
173.364105	18619.560547
176.994598	216010.5
178.9505	93831.90625
184.699295	15498.44043
209.055893	71699.726562
224.798004	17019.740234
227.066299	144720.40625
274.97229	108204.398438
292.983307	59761.0
307.032715	57589.828125
325.286194	17992.339844
388.765411	16591.820312
405.010712	108055.101562
412.559906	18148.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113025
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UPD-alpha-D-Galactose - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113025
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113025
SCANS=163
53.002201	23746.490234
56.958302	17125.539062
60.559799	17398.029297
66.799896	18023.839844
69.033302	348603.59375
79.1716	20662.080078
85.742401	19227.119141
96.904198	294175.59375
97.028198	14594510.0
97.144997	29807.820312
97.1567	266215.1875
98.9841	47388.550781
113.026497	30363.119141
113.034302	435355.09375
115.039101	63586.058594
167.045105	29862.050781
176.994598	169908.5
178.950195	107673.5
204.468704	22512.789062
209.056107	69386.867188
227.066193	131238.09375
227.530396	20107.609375
237.533798	21796.310547
249.714203	20164.050781
274.972107	123178.296875
292.980896	48624.71875
307.032288	31169.429688
360.287506	21293.759766
405.010712	98719.59375
412.496796	23139.560547
412.566986	28495.550781
412.623108	30322.410156
495.888092	24882.970703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113027
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UPD-alpha-D-Galactose - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113027
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113027
SCANS=164
53.033798	16665.199219
69.033302	366465.59375
70.028999	18384.490234
81.6129	17906.119141
96.8955	33547.398438
96.903999	245720.59375
97.028099	13617200.0
97.1567	224605.09375
98.031601	24114.25
98.983803	55459.628906
113.034203	418294.3125
115.038803	41820.570312
155.007797	19077.410156
166.048996	23301.390625
176.905106	17967.710938
176.994705	150024.0
177.910599	18004.740234
178.950195	69820.53125
181.539307	20523.089844
209.056595	56692.160156
227.066193	136756.203125
274.971985	120494.898438
292.981293	37731.859375
307.032806	65065.039062
355.634796	17676.939453
377.23349	19890.230469
405.010315	64330.320312
412.613403	30904.230469
412.66861	25273.080078
575.833923	20512.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113028
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UPD-alpha-D-Galactose - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113028
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113028
SCANS=165
56.418999	18896.919922
69.033302	241876.40625
79.267502	21237.230469
80.111397	20496.429688
96.9049	239479.296875
97.028099	9665881.0
97.143303	21879.689453
97.148399	26794.330078
97.1558	228411.59375
98.245903	22001.679688
98.983902	38058.859375
105.858299	19362.449219
113.034203	297232.40625
115.038803	38654.578125
124.181396	16781.189453
150.807693	20287.419922
176.994507	96878.210938
178.950806	62881.648438
209.057098	28637.509766
227.066101	94523.15625
274.971985	70932.929688
292.979614	40711.109375
307.034912	35386.410156
310.001892	25223.869141
405.011108	58695.039062
412.627594	34540.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113030
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UPD-alpha-D-Galactose - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113030
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113030
SCANS=166
53.001801	10777.679688
63.2062	7744.810059
69.033302	112115.0
84.329102	10877.379883
96.902298	58956.269531
96.909798	7430.370117
97.028198	4826758.0
97.150299	24236.949219
97.158501	30417.130859
98.983803	11505.799805
113.003502	8029.209961
113.034401	140055.703125
115.038902	21653.339844
147.673996	10243.55957
167.044998	11499.030273
176.994705	54901.359375
178.951004	27094.300781
209.055603	20066.0
227.066299	40940.53125
274.973511	36283.730469
292.981995	15130.950195
307.032104	20018.119141
343.897308	10625.509766
405.008209	18021.300781
412.031189	9344.049805
412.106415	12888.849609
412.162811	12611.110352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113031
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UPD-alpha-D-Galactose - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113031
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113031
SCANS=167
176.995193	13730.419922
209.055695	20019.710938
227.066193	8671.950195
274.971893	93520.03125
289.0224	9941.019531
292.982697	39549.339844
307.033295	158639.40625
316.888611	7623.859863
403.89859	17413.740234
403.963806	93325.101562
405.010712	8153042.0
406.020813	29875.800781
406.097198	94983.25
422.037292	294599.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113032
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UPD-alpha-D-Galactose - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113032
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113032
SCANS=168
159.841293	17027.740234
170.038101	17933.679688
274.97229	92354.898438
292.9823	43652.609375
307.033112	114773.101562
405.010712	16439220.0
406.013885	68717.289062
407.30011	30937.580078
418.090302	25210.890625
422.037506	795908.3125
567.064819	1624261.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113034
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UPD-alpha-D-Galactose - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113034
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113034
SCANS=169
274.972412	31554.029297
307.033813	39029.539062
405.010315	7807012.0
406.011108	24754.539062
422.037109	380894.09375
567.063599	869209.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113035
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UPD-alpha-D-Galactose - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113035
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113035
SCANS=170
188.741592	8204.889648
205.320908	7876.080078
207.546005	7191.620117
222.690704	7953.529785
242.873306	8801.139648
307.031403	13459.629883
367.722687	8038.640137
405.010895	1172199.0
417.383301	9149.660156
422.037903	51217.460938
510.767212	8484.740234
552.215515	9608.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113036
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Aspartatic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113036
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113036
SCANS=171
50.318802	3371.850098
70.028397	12695.05957
71.133904	3710.590088
74.0233	903148.375
75.021599	3301.810059
88.038902	515649.0
90.7827	3479.360107
116.033798	33136.859375
134.044495	27115.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113038
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Aspartatic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113038
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113038
SCANS=172
52.710899	3719.800049
73.530403	3163.51001
74.023399	220795.0
82.105698	3830.600098
87.929298	8541.410156
88.039001	787720.625
88.146301	4753.850098
88.151901	7123.509766
115.867897	7585.450195
116.033897	925380.8125
116.2043	6099.899902
134.044601	4235.379883
157.914902	4313.529785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113039
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Aspartatic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113039
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113039
SCANS=173
58.614601	3703.449951
66.227402	3488.540039
72.8442	3118.449951
74.023399	188048.703125
87.929703	5523.25
88.039001	707209.5
88.145401	4699.669922
88.1511	3726.149902
96.040901	3364.209961
115.868401	6681.830078
116.033897	855969.125
141.730392	3401.419922
161.351105	4172.169922
173.515503	6330.080078
183.8172	3790.149902
197.566605	3484.330078
202.095596	276.890015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113041
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Aspartatic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113041
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113041
SCANS=174
59.471199	4213.040039
64.468903	3586.610107
70.027199	4087.429932
73.939102	5327.669922
74.022003	226638.0
86.224197	3741.389893
87.929802	16405.070312
88.037399	823330.625
88.142601	7209.52002
88.148804	12022.799805
115.409698	3847.120117
115.869102	14525.379883
116.031799	1013010.0
116.200401	11112.490234
134.042404	5939.669922
136.729599	3387.97998
157.057602	4055.120117
168.395493	3575.48999
202.074097	4038.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113042
PEPMASS=134.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Aspartatic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113042
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113042
SCANS=175
50.405399	3714.580078
51.301899	3669.679932
74.023399	193145.203125
87.93	4861.47998
88.039101	770357.6875
88.152298	4217.200195
93.726898	3391.52002
107.843803	3321.709961
108.509102	3544.51001
115.867996	4283.689941
116.033897	905318.3125
116.205498	4900.330078
121.2211	3848.300049
122.917603	3603.179932
134.044693	5710.790039
141.570404	3898.679932
171.616898	4078.02002
203.449295	3583.409912
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113044
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Aspartatic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113044
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113044
SCANS=176
52.6091	3298.530029
74.023201	169332.296875
80.9478	3795.52002
88.038902	564700.6875
114.309097	3188.73999
116.033699	615315.875
116.194901	3502.159912
118.691101	3478.939941
134.137405	3627.330078
173.496994	6980.359863
185.281006	3645.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113045
PEPMASS=116.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=d-Pro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113045
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113045
SCANS=177
51.5602	199520.703125
51.817799	181357.40625
52.392101	185908.90625
65.623703	164100.59375
65.799202	221355.203125
68.049301	1379325.0
70.064796	133170400.0
107.577698	213188.5
114.638802	174689.703125
116.070297	14071410.0
173.049301	176385.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113047
PEPMASS=116.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=d-Pro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113047
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113047
SCANS=178
53.038799	223375.90625
56.311401	161886.203125
68.049202	1388126.0
69.838501	167577.203125
70.064903	113946704.0
97.478996	189228.5
116.070396	12920400.0
180.118195	175972.203125
202.096497	273.140015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113048
PEPMASS=116.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=d-Pro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113048
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113048
SCANS=179
53.038502	156867.90625
57.555302	143154.796875
57.978001	167125.09375
68.049202	1109189.0
69.263199	170089.703125
70.064796	119713800.0
108.153397	145935.296875
116.070297	13246160.0
120.058899	141036.703125
152.651001	145933.703125
165.410004	165794.40625
166.395401	136082.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113049
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=d-Pro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113049
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113049
SCANS=180
52.886902	151907.5
68.049202	1402858.0
69.905296	204279.296875
70.064796	120491904.0
70.228699	191983.203125
82.134598	175408.796875
82.904099	154081.5
93.165298	166496.40625
116.070198	15849060.0
154.057404	159728.796875
172.238403	165944.296875
196.430695	153176.09375
204.218796	204062.90625
206.262497	196236.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113051
PEPMASS=116.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=d-Pro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113051
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113051
SCANS=181
55.847698	181299.703125
56.0284	177333.796875
68.049202	1067616.0
68.3442	166545.90625
70.064796	117750096.0
70.069298	3803614.0
90.924004	191317.796875
99.6418	172143.0
103.542	171225.59375
116.070198	13333170.0
170.748505	182468.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113052
PEPMASS=116.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=d-Pro - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113052
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113052
SCANS=182
53.0877	148121.703125
70.064796	45084632.0
78.555199	150818.59375
102.742401	203104.5
157.425095	186312.90625
180.231003	198455.09375
192.835693	163224.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113053
PEPMASS=116.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=d-Pro - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113053
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113053
SCANS=183
55.444698	143116.703125
62.665699	170592.90625
70.064796	43132340.0
75.647499	163660.5
129.105194	150565.296875
154.662704	159136.703125
170.125107	160069.5
193.391296	170684.0
196.795105	178203.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113055
PEPMASS=116.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=d-Pro - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113055
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113055
SCANS=184
55.800499	185210.40625
58.309799	202271.296875
70.064903	48523328.0
125.4767	157403.796875
198.784897	182075.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113056
PEPMASS=116.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=d-Pro - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113056
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113056
SCANS=185
53.193802	173466.296875
62.972599	172907.203125
70.064903	52847180.0
70.593399	172682.796875
74.1073	154914.40625
92.961403	163338.90625
117.016899	162721.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113058
PEPMASS=116.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=d-Pro - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113058
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113058
SCANS=186
53.867298	171280.09375
62.197201	165581.203125
69.881798	157295.5
70.064796	43316420.0
150.519501	180413.90625
173.500595	181265.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113059
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=d-Pro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113059
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113059
SCANS=187
53.002399	20627.970703
53.038601	75924.351562
53.041801	19447.970703
56.049599	23258.689453
68.0495	2035793.0
68.0541	340080.6875
68.056503	75268.6875
69.894402	33299.449219
70.060204	3699884.0
70.065002	97841904.0
70.069801	15222240.0
70.072197	3564144.0
70.101303	113766.796875
98.060303	47994.511719
98.790703	30000.740234
98.7957	21297.859375
98.804703	16858.900391
98.808403	30138.820312
98.817299	21061.380859
98.819603	17279.849609
116.070602	6494513.0
116.080902	500201.3125
116.085197	210081.796875
202.078506	314.179993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113061
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=d-Pro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113061
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113061
SCANS=188
53.038502	402254.1875
53.041801	105729.703125
56.049599	69705.179688
68.0494	2858241.0
68.054001	437888.3125
68.056503	96606.820312
69.0569	78339.539062
69.894501	130345.796875
69.9832	69857.523438
69.987297	82213.492188
70.060204	10992410.0
70.065002	304530400.0
70.069801	44938872.0
70.072098	11511830.0
74.024101	88116.15625
98.060303	156798.796875
99.7341	108680.601562
99.746696	137590.5
116.070602	63661408.0
116.080902	4859031.0
116.085197	2114701.0
202.078201	778.859985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113063
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=d-Pro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113063
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113063
SCANS=189
62.209499	1110617.0
64.977798	1048583.0
68.049202	6601307.0
70.060097	30074710.0
70.064796	836917184.0
70.069702	122213904.0
70.071999	32485910.0
116.070396	245364992.0
116.080498	17930550.0
116.084801	8041405.0
132.563599	1133217.0
137.604599	1247702.0
147.590698	1103759.0
163.527496	1456498.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113064
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=d-Pro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113064
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113064
SCANS=190
68.049301	7693219.0
70.060097	24109930.0
70.064903	653682880.0
70.069702	96719520.0
70.072098	25414080.0
70.100197	1550030.0
72.855598	1113563.0
99.069603	1115086.0
99.436699	1094217.0
107.050499	1195095.0
110.318398	1082420.0
116.070396	163866400.0
116.080597	12406920.0
116.0849	5124156.0
131.357407	1332743.0
133.436798	1112557.0
156.525604	1248421.0
166.802902	1223177.0
167.263702	1076304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113066
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=d-Pro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113066
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113066
SCANS=191
58.6423	777130.8125
58.757999	801791.125
68.049301	2487557.0
68.052803	1015472.0
70.059998	9422152.0
70.064796	256409792.0
70.069702	37614528.0
70.071999	9760061.0
73.342697	918833.875
105.086304	1029425.0
116.070198	69539216.0
116.080498	4816831.0
122.495903	830135.3125
122.904099	853659.3125
139.104797	803445.8125
173.497101	1694790.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113067
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sodium taurochenodeoxycholate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113067
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113067
SCANS=192
51.951099	8859.179688
55.0541	52722.519531
64.4291	8096.140137
67.054001	99138.15625
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75.013397	8359.400391
79.054001	75212.796875
80.976196	8459.620117
81.069603	211946.5
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91.054001	82560.96875
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105.069702	153147.90625
107.085297	250700.59375
108.011101	59886.480469
109.064499	13648.530273
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121.100998	217439.296875
121.109703	15159.299805
123.080597	15269.5
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123.298203	7971.97998
125.095596	18842.230469
125.830299	18668.289062
125.841103	23652.310547
126.021797	1141514.0
126.208603	26272.640625
128.820404	10080.320312
129.069595	8475.150391
131.085297	86665.929688
133.100998	215385.703125
133.110901	12864.030273
135.079193	9930.370117
135.116592	189845.59375
137.096405	30381.179688
143.085403	33614.988281
145.100998	133971.796875
147.116592	217487.796875
149.095993	31232.580078
149.132294	149554.90625
151.111404	13075.629883
157.1008	41462.769531
159.116806	148363.5
159.128998	10834.660156
161.095398	10487.080078
161.132401	176575.40625
161.145798	11542.799805
163.111694	67591.976562
163.147903	52076.761719
169.100906	18181.310547
171.116501	36334.238281
173.096497	10350.719727
173.132294	63370.019531
173.516907	9842.910156
174.530899	9667.799805
175.111603	52427.730469
175.148102	151113.09375
177.127304	98529.726562
177.163895	14733.860352
180.031403	9360.849609
183.116592	15113.959961
185.132401	68667.203125
187.147705	59678.5
189.127502	30109.710938
189.163696	78309.890625
191.143204	23137.470703
197.132294	18737.720703
199.147797	32702.189453
201.163803	268081.3125
203.143204	18066.919922
203.178604	22363.650391
208.064102	147650.09375
211.148407	45989.761719
213.163803	39562.46875
215.179398	156175.203125
215.200607	10226.849609
217.158997	11825.360352
222.079193	10950.799805
225.164505	10688.509766
227.179993	20538.890625
229.158905	21871.359375
229.194901	22545.099609
231.175201	9303.790039
239.179092	22752.529297
243.173904	12519.639648
243.2117	22062.199219
254.203995	12343.849609
257.19101	12837.339844
259.231598	8811.540039
288.128113	22683.640625
297.2612	11209.320312
302.140503	14462.330078
320.52359	9740.69043
321.257812	34551.851562
339.269104	52336.390625
413.714294	13938.540039
464.28479	54856.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113069
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sodium taurochenodeoxycholate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113069
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113069
SCANS=193
51.339001	6918.069824
51.529499	8402.740234
55.053902	64820.308594
55.8074	7517.609863
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69.650002	8124.669922
79.053703	78312.15625
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81.069397	208413.09375
83.048798	9810.55957
83.0849	35746.96875
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85.468002	8804.009766
88.226402	7867.660156
91.053703	77122.960938
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95.0849	197183.796875
105.069397	135291.296875
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108.010902	49066.371094
109.093002	12709.05957
109.1007	138542.203125
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123.116402	49023.769531
125.095703	19164.210938
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126.0214	1164853.0
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145.100693	136446.90625
147.080597	9585.490234
147.116302	211310.796875
149.095398	16049.370117
149.132004	155625.203125
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157.1008	37666.199219
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161.132004	178994.5
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163.147705	61379.5
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173.131897	71038.570312
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177.126907	85988.210938
177.1633	16341.599609
183.116699	20076.109375
185.131897	66405.617188
187.147507	55766.269531
189.126495	31251.470703
189.163498	84624.34375
191.142303	26787.449219
197.132294	21906.730469
199.148102	30645.550781
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203.143494	17342.330078
203.179504	30324.599609
205.158295	13122.330078
208.063507	152817.703125
211.147705	46974.730469
213.164001	40539.359375
215.179092	173084.296875
217.158493	12538.769531
222.079605	10152.769531
225.000595	9078.490234
225.164398	26009.839844
227.178604	26722.080078
229.158707	23088.539062
229.194595	19825.560547
231.172699	11897.80957
239.179306	13479.849609
243.2108	16381.150391
254.201508	11595.169922
257.188293	9971.080078
262.110199	14402.790039
276.128906	10915.519531
288.125885	15009.620117
321.257294	46245.410156
339.268005	68949.382812
362.782898	8804.719727
413.708191	13372.759766
464.283203	72092.953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113070
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sodium taurochenodeoxycholate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113070
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113070
SCANS=194
55.017502	7687.459961
55.054001	59637.628906
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111.079903	11164.969727
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201.163605	266534.40625
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203.178894	27604.289062
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211.148193	43985.0
213.163498	37714.78125
215.179199	141801.90625
217.158493	17949.130859
225.1633	22276.929688
227.179398	19064.029297
229.158707	25357.939453
229.196304	16613.240234
231.174393	11996.370117
239.179703	24654.390625
243.176895	8353.410156
243.209396	20940.759766
254.202896	16749.880859
257.190491	16423.730469
262.112213	13189.900391
288.126801	18042.769531
314.144196	11089.129883
321.257111	26285.960938
329.237701	7992.669922
339.268188	46607.550781
464.282806	42114.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113072
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sodium taurochenodeoxycholate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113072
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113072
SCANS=195
55.0541	48122.730469
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63.1511	7407.419922
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79.0541	66984.21875
81.069603	163810.0
81.166298	9355.650391
83.085197	41658.550781
85.064499	62121.800781
86.868202	9651.070312
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107.085297	206893.5
108.002899	7694.220215
108.011002	51557.089844
109.100998	136923.703125
111.080101	11871.219727
115.931999	6749.049805
117.069603	23639.169922
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123.1166	27970.230469
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125.8395	18654.460938
126.021797	1062249.0
126.209198	24843.740234
131.085403	68694.59375
133.100998	191524.0
135.116592	155997.0
137.095993	25797.119141
143.085007	20942.919922
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149.132294	149240.90625
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163.147797	52893.300781
168.549393	8275.959961
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171.116898	23104.289062
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177.127396	90605.070312
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183.116898	13877.820312
185.132706	52623.949219
187.148193	63961.738281
189.127396	24515.609375
189.163696	83942.5625
191.143005	14000.370117
191.2659	8506.5
197.132706	18419.449219
199.148193	32023.859375
201.163895	224428.796875
203.178802	25477.390625
208.064102	148122.59375
211.148193	42240.589844
213.163498	32396.640625
215.141907	9701.339844
215.179596	144269.40625
217.158005	11764.830078
222.080307	14401.049805
225.164093	15350.80957
227.181	17706.330078
229.159103	25559.210938
229.194901	26150.330078
231.175507	9299.0
239.180099	16376.200195
243.175201	14865.070312
243.2117	18099.429688
251.178299	8260.240234
254.202896	14602.790039
257.188904	17115.550781
288.127289	14665.290039
302.144714	9735.280273
302.853485	9743.419922
314.1409	11153.549805
321.258087	35580.859375
339.268494	46150.648438
408.651093	8770.519531
464.284607	42635.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113073
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sodium taurochenodeoxycholate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113073
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113073
SCANS=196
55.0541	34851.449219
67.0541	57440.191406
69.069504	17100.929688
79.054001	51058.859375
81.069603	137237.796875
83.085197	38972.230469
85.064598	49338.359375
91.0541	53345.761719
93.069702	111768.101562
95.079399	10550.580078
95.085197	139340.296875
97.065002	10738.830078
105.069702	100329.703125
107.078102	9464.719727
107.085403	153922.296875
108.011299	39561.921875
109.100998	113164.703125
117.070198	14184.839844
119.085297	135602.796875
121.092903	8369.780273
121.100998	125125.703125
123.080002	10651.509766
123.116699	20023.160156
124.354599	8792.620117
125.096199	13645.620117
125.8395	19208.0
126.021698	792399.125
126.209297	17646.939453
129.070404	7271.060059
131.085403	47468.570312
133.101105	126736.796875
135.080597	13475.839844
135.116592	121267.796875
137.095993	24277.25
143.085007	20309.560547
145.100998	80019.007812
147.105896	10067.450195
147.116592	142573.0
149.0961	20247.880859
149.132202	90344.617188
151.111801	16002.709961
153.364502	7704.080078
154.675705	8912.700195
155.086807	8851.75
157.101196	30571.140625
159.116898	108579.296875
161.132401	130252.601562
162.094498	11078.69043
163.111694	47982.101562
163.1483	39872.589844
169.101395	12372.070312
171.116898	22285.890625
173.132095	48535.0
175.112198	27921.150391
175.147995	109829.601562
177.127502	61843.671875
183.116501	8279.299805
185.132401	30024.869141
187.147797	33717.730469
189.127106	20847.599609
189.163895	47812.378906
191.1436	17605.880859
197.131805	9855.549805
199.1483	31086.349609
201.163895	185323.796875
201.543594	10115.019531
203.142593	13686.900391
203.179092	23016.109375
208.063797	99676.21875
211.148407	38947.878906
213.164505	25833.460938
215.179504	99144.070312
217.1595	8843.599609
225.163895	13660.509766
227.157104	9595.650391
227.180405	9697.580078
228.067505	8711.019531
229.159393	21016.369141
229.196198	12974.519531
232.4729	8494.769531
239.179092	11949.400391
243.211395	12181.80957
258.487915	8134.859863
262.111908	10533.150391
288.128204	13555.290039
321.257385	24877.490234
339.269592	44600.949219
413.738586	11461.450195
423.789795	8799.799805
464.283508	31883.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113075
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sodium taurochenodeoxycholate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113075
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113075
SCANS=197
140.703705	7442.879883
151.308304	6579.279785
193.051498	7894.939941
219.986404	8177.75
224.592606	8213.780273
302.769501	9503.75
388.635712	10403.790039
409.383209	18516.429688
464.28479	2791191.0
465.287415	60475.558594
482.295197	5758942.0
483.298492	131963.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113076
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sodium taurochenodeoxycholate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113076
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113076
SCANS=198
173.499802	8388.669922
265.441895	9162.419922
409.515411	16192.620117
464.284698	3733103.0
465.288605	92870.007812
482.295197	7292243.0
483.298615	221513.0
485.25531	9940.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113078
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sodium taurochenodeoxycholate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113078
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113078
SCANS=199
50.264	157958.0
55.054199	283890.40625
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121.100899	1950901.0
126.021698	10720760.0
126.032898	657012.875
131.085205	841917.8125
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135.116592	1799838.0
137.095795	249291.09375
143.086304	367221.90625
145.100906	1819529.0
147.116699	2381231.0
149.095795	281500.5
149.132294	1743679.0
150.959396	202685.203125
157.100998	619771.125
159.116806	1634589.0
161.132401	1833986.0
163.111801	839603.875
163.148193	334991.90625
169.100998	395378.5
171.117599	445729.0
173.132599	825174.8125
173.147903	182760.0
173.498596	783929.125
175.113602	386801.40625
175.148193	2415145.0
177.127502	1501725.0
185.132401	1047993.0
187.147797	870272.5
187.761703	203862.0
189.128098	512350.40625
189.163605	1097090.0
191.143997	270334.6875
197.132004	245410.09375
199.1483	523410.3125
201.163803	4592352.0
203.144897	225323.296875
203.180603	471186.90625
208.063904	2799694.0
211.148499	578744.125
213.163605	718122.125
215.144196	297164.59375
215.179504	3103740.0
217.160294	339441.59375
222.078796	367011.09375
225.164597	354192.90625
227.179092	378407.1875
229.159805	488962.90625
229.196899	416663.8125
231.175201	354089.6875
239.180695	449103.5
243.175598	389515.59375
243.210495	662621.3125
248.096695	323893.3125
254.204697	451014.5
257.193207	422579.09375
262.109589	605126.0
276.127899	249072.0
288.127197	713513.5
297.259308	319928.6875
300.126587	358216.6875
302.141998	706716.375
314.143494	369702.59375
316.15741	487489.59375
321.258301	1712033.0
339.268799	2889349.0
354.175293	459353.59375
382.203796	420169.3125
464.28421	28186740.0
465.287109	1838023.0
482.295593	605416.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113079
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sodium taurochenodeoxycholate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113079
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113079
SCANS=200
55.0541	522119.59375
55.0569	197612.796875
58.348301	159426.5
63.639599	163468.09375
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67.053902	603744.625
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78.417099	148722.703125
79.0541	577399.3125
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83.090302	213370.09375
85.064697	650178.6875
85.069801	260964.0
85.417099	180993.296875
91.054199	785755.3125
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95.085197	1775336.0
105.069702	1347157.0
107.085403	2146810.0
108.011597	470703.3125
109.100899	1224150.0
117.070396	274633.90625
119.085403	1857735.0
121.100899	1937552.0
123.116898	394913.1875
125.096199	212698.203125
126.021797	11329620.0
126.033302	735542.0
129.069794	213379.0
131.085403	891328.0
133.100998	2155665.0
135.116592	1949168.0
137.096207	359664.0
143.0858	334953.40625
145.101105	1481009.0
146.103806	179151.796875
147.116699	2532002.0
149.0961	257152.296875
149.132507	1808340.0
157.1017	438033.8125
159.116898	1660369.0
161.132401	2051157.0
163.111694	1037083.0
163.148193	757200.0
165.837006	173290.59375
169.102493	344924.0
171.116806	425895.6875
173.132706	613814.875
175.112198	369667.8125
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203.144608	240508.203125
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211.148605	819398.625
213.1642	776056.875
215.179794	3358271.0
217.159195	348000.6875
222.079697	332914.5
225.164597	371967.09375
227.179596	493958.0
229.159698	565359.125
229.197006	550452.875
231.175507	386260.3125
234.0802	257110.296875
239.179398	565618.3125
239.205505	198868.09375
241.196503	422511.40625
243.174698	427875.0
243.210907	585129.6875
245.190796	271104.6875
254.2043	358888.6875
255.212402	204933.296875
257.191711	357841.90625
259.027008	168674.40625
260.097198	167407.796875
262.111511	490582.1875
276.127594	349093.1875
279.210907	175839.0
288.128113	553099.8125
297.259796	304925.1875
300.125793	369740.8125
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314.143585	424675.8125
316.160614	236292.296875
321.258606	1884911.0
328.159485	382569.8125
338.52771	197750.296875
339.269287	3509162.0
340.27359	186991.5
342.175903	248186.5
354.1763	415780.6875
356.189606	282802.09375
368.189606	230660.0
382.204987	360840.5
464.284485	31000920.0
465.287903	1851491.0
482.294586	582941.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113080
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sodium taurochenodeoxycholate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113080
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113080
SCANS=201
55.054298	310165.90625
67.053902	472204.3125
79.053902	466901.8125
79.058601	185884.703125
81.069603	1217817.0
83.085197	490132.8125
85.064499	582768.375
91.053802	528492.125
93.069603	1242419.0
95.085098	1617777.0
101.481903	136009.09375
105.069504	1129771.0
107.085197	1813793.0
108.011101	406089.3125
109.100899	870840.8125
117.070297	173977.796875
119.085197	1616553.0
121.100998	1695126.0
123.116997	291026.6875
125.095802	194507.40625
126.021599	10104390.0
126.033096	668560.625
131.085205	807944.3125
133.100906	2012278.0
135.116592	1719944.0
137.097107	300876.3125
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143.085602	193831.796875
145.1008	1219025.0
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177.127304	1007070.0
177.163605	191710.796875
183.117294	378162.1875
185.132294	708850.6875
187.147995	792886.6875
189.128098	356806.3125
189.163696	1227262.0
191.143707	351429.3125
197.133499	276362.59375
199.147797	660772.1875
201.163803	4642418.0
203.144394	327447.8125
203.179596	504766.40625
205.158905	251583.5
208.063797	2757012.0
211.1483	1047849.0
213.163406	633760.1875
215.179504	2515751.0
216.182693	160918.40625
217.158493	463665.09375
222.079895	394766.6875
225.164093	303904.6875
227.181702	367161.09375
229.159195	467901.0
229.195206	584449.3125
231.174606	205221.0
239.179504	434123.5
241.195007	376221.5
243.176498	338593.90625
243.210495	441348.6875
244.214203	164834.296875
248.095398	156549.203125
254.202301	369994.59375
257.190399	317687.3125
262.111511	563286.3125
276.128998	237069.59375
288.126801	687171.3125
290.140991	223064.296875
297.259094	301774.5
300.126587	236246.09375
302.142487	613537.875
314.142487	527379.875
316.159302	314945.3125
321.258209	1770875.0
328.158813	219490.09375
339.268707	3542423.0
340.272888	342363.90625
342.173309	330078.5
354.175812	427627.3125
356.187408	238552.59375
368.19101	376790.0
382.206512	241336.796875
464.283691	31095600.0
465.286713	2335189.0
482.294006	662543.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113082
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sodium taurochenodeoxycholate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113082
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113082
SCANS=202
55.054199	341767.3125
57.070099	170404.09375
67.053802	549945.125
67.057602	240532.796875
69.069901	347344.1875
79.053902	616074.8125
81.069504	1502287.0
83.085403	337224.5
83.090202	166299.203125
85.064598	595574.625
85.069702	179530.90625
91.053902	585954.375
93.069504	1145241.0
95.085098	1647053.0
105.069397	1617152.0
107.085098	2117763.0
107.094002	219243.5
108.011002	488869.1875
109.1008	1386814.0
117.070099	272900.40625
119.085098	1827373.0
121.100899	2308032.0
123.080399	174353.0
123.116997	356922.6875
123.457199	143402.0
125.096199	199924.296875
126.021599	11348440.0
126.033203	754138.875
128.270996	132471.90625
131.085098	699839.6875
131.095398	225053.796875
133.1008	2248824.0
135.116501	1999035.0
137.096497	288733.1875
143.085602	270204.0
145.100693	1545249.0
147.116501	2233375.0
149.096695	301429.59375
149.132294	1348681.0
157.100906	438907.3125
159.116699	1606184.0
161.132294	2001926.0
163.111496	888643.125
163.147903	648108.625
169.101593	187064.796875
171.117294	358243.90625
173.132294	1019936.0
173.496902	776918.5
175.113007	277877.09375
175.147903	1764134.0
177.127106	1482814.0
185.132294	855385.625
187.1483	820617.375
189.127106	475532.90625
189.163498	1125582.0
191.143295	307375.8125
197.132797	254811.09375
199.147705	701667.0
201.163498	4311374.0
203.143295	185545.296875
203.179199	456035.09375
204.886505	159671.296875
208.063599	2507031.0
211.1474	698647.375
213.163101	632507.375
215.144196	197836.59375
215.179398	3483653.0
217.159393	350923.5
217.197403	258499.703125
225.163895	430428.8125
227.179306	424364.09375
229.159195	662803.3125
229.195496	581362.875
231.173996	280716.40625
236.096405	233730.0
239.179306	646630.3125
241.195297	226294.40625
243.175003	318198.09375
243.210999	526212.8125
248.095901	198843.5
254.203201	546393.625
257.189911	580311.125
262.110901	407297.1875
274.113586	238109.296875
276.126801	457929.59375
288.126404	933077.1875
297.257904	263724.90625
300.126709	344721.09375
302.143097	727416.125
314.141693	483978.3125
316.15921	203169.796875
321.257904	1942342.0
322.26001	197073.40625
339.268494	3133558.0
340.27121	207203.796875
354.174011	588699.625
368.1922	242090.40625
382.20459	516101.6875
464.283813	30227090.0
465.286713	1675849.0
482.295807	582141.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113084
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sodium taurochenodeoxycholate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113084
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113084
SCANS=203
55.054001	496315.0
59.532501	158240.796875
67.054001	697029.625
69.069901	290556.59375
70.298203	166006.59375
79.054199	532193.3125
79.2099	150805.203125
81.069603	1510399.0
83.085098	477779.8125
85.064499	679288.375
89.305099	155129.796875
91.0541	643979.375
91.251701	151262.703125
93.069504	1227485.0
95.049301	152249.40625
95.085297	1478142.0
105.069603	1310726.0
107.085297	2011991.0
107.094101	353684.0
108.011597	398176.0
109.100899	1073599.0
111.081299	170442.09375
112.788803	154615.09375
117.07	318690.59375
119.085197	1888426.0
121.100899	1691528.0
121.463501	142213.90625
123.116203	452058.59375
123.125397	141594.796875
125.095703	206458.59375
126.021698	11364660.0
126.033096	755960.8125
131.085297	992865.5
133.100906	2138689.0
135.080597	187776.703125
135.116592	1812075.0
137.096405	251239.296875
143.085297	391411.40625
145.100998	1689912.0
147.116501	2274060.0
149.095306	280012.09375
149.132294	1922970.0
151.111298	167411.90625
155.085495	244101.296875
156.040802	153639.0
157.101593	436483.6875
159.116806	1750710.0
161.132294	2146036.0
163.111603	747589.1875
163.147797	715701.8125
169.101105	264614.0
171.116592	301086.90625
173.132294	980322.375
173.475006	601912.1875
175.111893	539441.8125
175.148102	2307286.0
177.127197	1220577.0
183.117401	237462.59375
185.132294	798768.0
187.148193	976402.6875
189.127502	409406.1875
189.163498	1257980.0
191.144394	284807.0
195.089294	165703.0
197.133194	343833.40625
199.147995	618092.5
201.163803	4741256.0
202.168701	158651.90625
203.143799	334326.6875
203.179596	390420.90625
208.063904	2973475.0
211.147995	884651.0
213.164307	673558.6875
215.179703	3819766.0
217.160004	308528.09375
217.195908	346965.8125
222.079498	396105.40625
225.163803	538210.875
227.180298	557257.375
229.158005	573979.3125
229.195206	506086.1875
231.1754	246280.5
237.166107	174428.40625
239.179901	522304.1875
241.196503	353738.59375
243.1772	378460.5
243.211304	497802.8125
248.093796	218130.40625
254.2043	319619.6875
257.191193	347730.09375
262.111389	604104.625
276.127502	407894.8125
288.126801	792312.875
290.144012	157642.703125
297.258698	319040.0
300.126709	279572.09375
302.142609	675150.625
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314.141113	474446.59375
316.160309	335897.0
321.258392	1851590.0
328.158508	368206.8125
330.174011	197139.40625
333.962708	196400.796875
339.268799	3245458.0
340.274109	215575.90625
342.174896	262052.296875
354.174194	387236.90625
356.192596	285300.3125
368.192505	279066.90625
382.205109	349538.40625
464.283905	29952260.0
465.286987	1756953.0
482.296509	633928.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113085
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sodium taurochenodeoxycholate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113085
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113085
SCANS=204
136.498596	83727.203125
138.440506	93778.648438
162.365005	114690.101562
173.499405	448611.0
192.556503	117022.101562
275.831909	116570.0
313.43219	132306.296875
441.847504	150814.296875
464.284393	39757072.0
465.287598	3490706.0
482.295288	77595768.0
483.298492	3570687.0
483.380096	124530.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113088
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sodium taurochenodeoxycholate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113088
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113088
SCANS=205
144.829605	92183.15625
155.355392	99371.992188
173.501007	197332.09375
173.665695	95000.632812
369.2565	135418.5
464.284302	30695690.0
465.287506	2577369.0
482.295288	61186920.0
483.298492	3008346.0
504.795197	133231.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113090
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113090
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113090
SCANS=206
55.0541	214932.796875
56.0494	1151661.0
57.057201	2320455.0
58.064999	690097.3125
59.048901	85225.570312
66.055603	66536.59375
67.054001	163785.203125
69.069702	8780867.0
70.064796	146517.90625
73.064697	105488.703125
77.715302	76669.03125
82.094101	71118.390625
86.096298	38031352.0
114.948502	75433.242188
115.280098	76700.40625
118.786003	64814.988281
132.101898	489960.6875
178.4543	72346.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113091
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113091
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113091
SCANS=207
55.0541	339832.3125
56.049198	945395.125
57.054199	128159.601562
57.057098	2019354.0
58.064899	575648.375
67.054199	149214.59375
68.351601	109918.898438
69.069504	10987580.0
73.064301	133160.90625
82.365501	112792.796875
86.0961	52077632.0
106.114899	101281.796875
132.101807	640594.125
199.920197	101418.0
205.386597	118359.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113092
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113092
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113092
SCANS=208
52.9277	165993.5
55.054001	261413.796875
56.049301	1132106.0
57.057098	2559434.0
58.064999	936407.8125
67.0541	325096.5
69.069504	12986650.0
73.064499	157479.90625
86.0961	53368072.0
86.676498	131299.703125
108.901497	130009.796875
132.101501	829810.3125
144.804306	162490.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113094
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113094
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113094
SCANS=209
55.053902	163759.296875
56.0494	939185.625
57.057201	1946407.0
58.064999	708832.625
60.215801	163725.5
61.2658	143598.703125
69.069603	8948942.0
75.014297	143157.59375
86.096199	43819512.0
130.321304	155109.796875
132.101593	591336.875
170.378998	188198.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113095
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113095
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113095
SCANS=210
55.0541	184937.796875
56.049301	696807.625
57.057098	1726229.0
58.064899	430083.90625
59.401299	122876.601562
64.044502	139406.0
69.069504	7326449.0
85.990402	479124.40625
86.0961	33179950.0
86.205299	346470.5
113.658699	114791.601562
118.508499	121559.796875
132.101501	574583.8125
171.394608	141080.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113096
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113096
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113096
SCANS=211
55.0541	214932.796875
56.0494	1151661.0
57.057201	2320455.0
58.064999	690097.3125
59.048901	85225.570312
66.055603	66536.59375
67.054001	163785.203125
69.069702	8780867.0
70.064796	146517.90625
73.064697	105488.703125
77.715302	76669.03125
82.094101	71118.390625
86.096298	38031352.0
114.948502	75433.242188
115.280098	76700.40625
118.786003	64814.988281
132.101898	489960.6875
178.4543	72346.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113097
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113097
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113097
SCANS=212
55.0541	339832.3125
56.049198	945395.125
57.054199	128159.601562
57.057098	2019354.0
58.064899	575648.375
67.054199	149214.59375
68.351601	109918.898438
69.069504	10987580.0
73.064301	133160.90625
82.365501	112792.796875
86.0961	52077632.0
106.114899	101281.796875
132.101807	640594.125
199.920197	101418.0
205.386597	118359.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113099
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113099
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113099
SCANS=213
52.9277	165993.5
55.054001	261413.796875
56.049301	1132106.0
57.057098	2559434.0
58.064999	936407.8125
67.0541	325096.5
69.069504	12986650.0
73.064499	157479.90625
86.0961	53368072.0
86.676498	131299.703125
108.901497	130009.796875
132.101501	829810.3125
144.804306	162490.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113100
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113100
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113100
SCANS=214
55.053902	163759.296875
56.0494	939185.625
57.057201	1946407.0
58.064999	708832.625
60.215801	163725.5
61.2658	143598.703125
69.069603	8948942.0
75.014297	143157.59375
86.096199	43819512.0
130.321304	155109.796875
132.101593	591336.875
170.378998	188198.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113101
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113101
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113101
SCANS=215
55.0541	184937.796875
56.049301	696807.625
57.057098	1726229.0
58.064899	430083.90625
59.401299	122876.601562
64.044502	139406.0
69.069504	7326449.0
85.990402	479124.40625
86.0961	33179950.0
86.205299	346470.5
113.658699	114791.601562
118.508499	121559.796875
132.101501	574583.8125
171.394608	141080.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113103
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113103
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113103
SCANS=216
67.656799	3905.51001
69.069603	5539.950195
74.648697	3750.0
86.096199	972097.625
102.432602	4191.910156
115.122902	12754.099609
132.555099	3729.439941
169.968399	3702.189941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113104
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113104
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113104
SCANS=217
53.393101	3381.669922
56.1269	3323.610107
69.069603	12653.379883
72.080498	5132.149902
81.552299	3618.97998
86.096199	2086651.0
115.122398	14394.799805
167.110794	3679.340088
182.924698	3668.790039
192.803101	3620.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113105
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113105
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113105
SCANS=218
55.054298	8247.429688
55.0774	4017.77002
55.9342	49386.898438
55.937599	7201.450195
55.945099	13563.799805
56.049301	37298.011719
56.052601	6224.379883
56.9646	15253.889648
57.057098	65480.140625
57.060699	11395.879883
58.064899	21678.009766
66.624397	3022.379883
67.054199	4335.700195
69.069603	324328.09375
69.074402	44745.128906
69.076698	10855.230469
71.0728	3630.050049
71.681602	4040.280029
71.940201	3786.540039
72.937103	6809.419922
73.064903	6818.160156
76.039299	4639.930176
84.959297	11538.019531
85.962799	11569.490234
86.0961	2033442.0
86.102699	217271.90625
86.105698	75360.476562
90.947502	11914.610352
91.955597	8791.620117
92.411499	3486.290039
102.049103	3714.26001
117.9459	7326.459961
119.9506	5350.100098
132.1017	103758.898438
135.9561	18001.800781
159.197693	3727.899902
173.496597	6286.100098
203.365005	3698.77002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113107
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113107
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113107
SCANS=219
55.054298	7717.580078
55.934101	39345.179688
55.9375	6380.279785
55.945	14214.30957
56.049301	36269.101562
56.052601	10446.839844
56.9645	14348.860352
57.056999	73160.40625
57.0606	13158.089844
58.064899	28354.740234
67.0541	5884.27002
69.069504	350076.8125
69.074303	50091.570312
69.076599	13884.219727
72.937103	7496.640137
74.595596	4775.069824
75.656799	4207.27002
84.959602	10651.129883
85.963097	10393.580078
86.096001	2328561.0
86.1026	259180.09375
86.105598	85991.273438
91.955399	10901.360352
117.945999	8255.509766
119.950699	5172.0
123.373398	5186.5
132.101593	119849.796875
132.1138	6646.5
135.956604	9326.129883
182.655197	4825.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113108
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113108
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113108
SCANS=220
55.0541	10813.889648
55.934101	41208.570312
55.945301	9933.240234
56.049301	33695.5
56.9645	21485.300781
57.056999	70042.882812
57.0606	13134.860352
58.064899	29832.25
58.743198	5595.160156
67.053703	5237.160156
69.025597	5404.549805
69.069504	327461.59375
69.074303	47275.679688
71.940102	8485.69043
73.064697	5706.02002
81.376602	6135.100098
84.959602	9461.230469
85.963402	6379.899902
86.096001	2075292.0
86.1026	216765.296875
86.105598	79864.023438
91.955299	10707.530273
117.945999	12127.94043
132.101593	112960.296875
135.955704	14665.339844
177.707901	6646.140137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113109
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113109
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113109
SCANS=221
51.481098	5087.509766
51.6586	5544.850098
55.9342	55362.171875
55.937599	8662.099609
55.945099	17454.660156
56.049301	29096.220703
56.416599	5854.950195
56.9645	18755.560547
57.057098	47882.179688
58.064899	18226.330078
58.068001	5254.120117
64.938202	4727.430176
67.054497	6394.089844
69.069603	256889.796875
69.074303	33154.128906
69.8386	5158.109863
72.936996	11575.349609
73.064697	7142.370117
84.959297	14749.360352
85.962799	14399.730469
86.0961	1581352.0
86.1026	167365.0
86.105698	58644.699219
86.150497	6160.709961
90.9478	7193.339844
91.955704	9246.25
110.106697	5316.970215
117.945702	8558.19043
121.248703	6103.180176
132.1017	89339.148438
135.956207	17976.619141
173.475601	5406.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113111
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113111
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113111
SCANS=222
55.9342	49954.640625
55.9375	7558.959961
55.945	19258.080078
56.049301	19403.029297
56.9645	18091.650391
56.967602	7920.870117
57.056999	29595.419922
58.064999	9916.769531
58.067799	5157.140137
69.069603	149332.5
69.074303	20006.179688
71.940201	7308.310059
72.936798	7397.850098
84.959801	6844.419922
85.962799	10894.330078
86.089699	31001.369141
86.096001	943427.1875
86.1026	101836.601562
86.105598	31339.380859
90.947502	5193.939941
91.9552	12002.089844
101.250298	3826.929932
106.054398	3773.679932
108.958	4952.549805
117.945602	6854.259766
119.950798	5313.660156
132.1017	49304.730469
135.956207	19368.720703
193.328293	4009.929932
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113113
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113113
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113113
SCANS=223
52.8629	4565.339844
56.049599	31947.150391
57.0574	16364.959961
69.069603	74100.90625
69.073997	7030.919922
86.096001	16341840.0
86.1026	1533815.0
86.105499	661591.0
132.101593	202264.703125
132.113403	9616.599609
149.960602	12943.089844
167.972504	10156.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113114
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113114
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113114
SCANS=224
56.0495	80040.390625
57.0574	52836.949219
69.069603	161663.90625
70.957603	37869.800781
86.0961	45626020.0
86.1026	4132649.0
86.105499	1798236.0
110.974098	40380.78125
173.477905	68106.398438
198.102493	41658.058594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113116
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113116
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113116
SCANS=225
61.205601	76424.632812
68.079903	74739.28125
69.069801	155082.59375
86.096001	37147328.0
86.1026	3453658.0
86.105499	1348533.0
95.569603	81772.75
107.343002	77427.226562
155.751907	93364.75
183.837997	72922.476562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113118
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113118
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113118
SCANS=226
86.0961	14415820.0
86.1026	1260418.0
86.105499	538128.0
99.360199	66229.710938
120.491402	56400.929688
133.478806	65908.382812
149.247696	58576.109375
187.504807	64566.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113119
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Isoleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@H](C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113119
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113119
SCANS=227
67.626198	22005.619141
86.0961	3093362.0
86.102699	305101.6875
86.105598	111712.101562
121.004501	24736.300781
168.240097	26115.869141
188.7034	24544.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113121
PEPMASS=222.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113121
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113121
SCANS=228
53.0383	86350.40625
54.0336	8920.900391
55.017502	56326.039062
55.053902	60573.769531
56.049198	83798.53125
57.296001	8602.730469
58.028599	10906.580078
58.064899	8687.80957
58.859901	7467.689941
60.043999	381950.90625
61.027901	10877.349609
64.149803	8050.330078
68.045502	8686.44043
68.049103	122757.296875
69.033096	190070.703125
70.028397	18659.929688
70.064697	143685.703125
71.048698	18416.230469
72.043999	89520.992188
73.028	43893.539062
80.049004	175116.703125
81.032997	182970.203125
82.028198	26628.0
82.064697	24819.380859
83.012299	45689.679688
83.036201	15045.5
83.048698	37835.949219
84.043999	704045.375
86.059601	19982.220703
96.0439	787657.375
97.027901	266399.0
97.051697	45902.460938
98.023102	14431.639648
98.059601	570056.375
99.043602	62682.351562
100.039001	20062.0
101.022903	10702.339844
104.192596	8658.410156
108.0439	124837.5
109.028	136370.5
110.059799	19575.560547
114.054398	22773.25
116.070503	25130.029297
120.530899	9258.0
122.060097	13620.44043
124.038101	11256.639648
126.054497	1023165.0
127.038597	125940.296875
138.054504	1058004.0
144.065094	1056442.0
150.054703	25306.310547
158.254105	8525.589844
168.065201	155925.90625
186.075897	355219.40625
192.710098	7954.189941
204.086594	106635.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113122
PEPMASS=222.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113122
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113122
SCANS=229
53.0382	98499.476562
55.017502	57824.460938
55.053902	51802.699219
56.049099	74987.671875
58.028198	9481.110352
58.0648	17534.220703
60.0439	427471.1875
61.028	14772.879883
68.048897	132219.59375
69.032898	156496.796875
70.028397	15943.30957
70.064598	123644.0
71.048599	17808.720703
72.0439	82536.078125
73.027802	34476.0
80.044197	10853.730469
80.048897	193170.40625
81.028099	10227.950195
81.032898	162391.703125
82.028198	13903.160156
82.064499	32739.240234
83.012199	32056.919922
83.036102	16156.80957
83.048401	30450.150391
84.0438	668357.6875
86.059601	18177.699219
90.467201	7702.279785
94.536201	7734.399902
94.617203	8202.040039
96.043701	767382.375
97.027702	263911.6875
97.051598	46296.078125
98.023102	14571.830078
98.059402	564684.8125
99.043503	57982.28125
100.038803	17111.529297
108.036301	11467.019531
108.0438	145710.703125
109.027802	149955.296875
110.059303	18645.0
114.054398	26023.880859
116.07	26475.300781
122.059998	13478.129883
124.038399	10463.200195
126.054298	1032967.0
126.604103	7615.930176
127.0383	124310.203125
138.054306	1084930.0
143.616699	9617.080078
144.064804	1219598.0
150.054199	29747.759766
168.064896	191568.796875
173.494904	18969.029297
181.152206	9708.44043
186.075394	411328.40625
204.086304	114434.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113124
PEPMASS=222.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113124
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113124
SCANS=230
52.3311	7974.040039
53.038399	123968.898438
55.0177	61843.558594
55.0541	67334.09375
56.049301	88132.492188
58.064999	11304.459961
60.044201	442795.1875
61.028198	14112.55957
68.049202	156007.796875
69.033203	182709.90625
69.057198	7322.350098
70.028397	24198.009766
70.064796	137852.0
71.048798	18196.460938
72.044098	120682.203125
73.028099	37814.550781
80.049202	194954.203125
81.033203	184188.796875
82.028397	25429.460938
82.064903	31981.830078
83.012398	34961.519531
83.036102	16548.949219
83.048897	29172.429688
84.044098	786362.8125
85.027901	8637.070312
86.0597	14303.339844
96.043999	872603.8125
97.028099	251333.203125
97.051804	66555.84375
98.023201	16107.05957
98.0597	591846.125
99.043701	76152.039062
100.038902	23942.25
107.048897	9379.200195
108.044098	141717.0
109.028099	156606.09375
110.059799	16685.029297
111.731201	8363.870117
114.054604	20640.490234
116.070297	35305.820312
122.059998	21979.410156
126.054604	1018557.0
127.038597	120014.0
130.631699	9390.469727
138.054596	1128284.0
144.065094	1196699.0
150.054001	32068.570312
168.065094	164919.09375
186.075699	358905.6875
188.342499	7816.220215
204.086395	103079.601562
223.031799	8519.389648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113125
PEPMASS=222.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113125
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113125
SCANS=231
53.0383	112456.898438
55.017601	62136.421875
55.054001	69136.632812
56.049198	91861.320312
57.033401	13253.639648
58.0284	11485.80957
58.064899	13463.19043
59.3134	7719.459961
60.043999	457539.1875
61.028301	17494.380859
68.049103	128215.796875
69.032997	184562.703125
70.028198	31477.919922
70.064697	137936.09375
71.048798	19713.169922
72.043999	122300.601562
73.028	47821.988281
80.049004	207176.0
81.032997	189007.796875
82.028198	23322.320312
82.064697	30244.640625
83.012398	47422.03125
83.036102	8837.94043
83.048798	24679.369141
84.0439	741570.3125
86.059601	19037.699219
92.640198	8835.339844
96.0439	855476.6875
97.027901	281412.5
97.0355	10820.070312
97.051598	55086.660156
98.023102	18325.589844
98.059601	622779.8125
99.043602	67863.453125
100.038902	15927.25
108.043999	142364.59375
109.028	173230.203125
110.059601	19226.900391
114.054497	32979.75
116.070198	31779.800781
122.059502	21245.539062
124.039101	15589.519531
126.054497	1080502.0
127.038498	117603.796875
138.054504	1168487.0
144.065002	1228935.0
150.054504	31806.859375
168.065201	187350.796875
186.075699	437238.5
204.086395	143565.59375
204.340607	10211.219727
227.171204	7725.560059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113126
PEPMASS=222.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113126
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113126
SCANS=232
52.7495	8593.790039
53.0383	94936.640625
54.033699	9604.030273
55.017601	47329.960938
55.053902	65754.601562
56.049198	70413.382812
58.0285	11993.110352
58.064999	8197.900391
60.044102	318258.3125
60.805599	9509.019531
61.028198	13313.889648
68.049103	114375.898438
69.033096	134126.296875
70.028397	22439.699219
70.064796	122538.5
71.048798	12317.459961
72.043999	82453.007812
73.027901	39054.941406
80.049103	145055.296875
81.028198	8991.780273
81.033096	156722.40625
82.028503	14392.379883
82.064697	29945.890625
83.012199	36903.46875
83.017197	9161.400391
83.036499	10634.040039
83.048897	29339.460938
83.744301	8613.019531
84.043999	573305.3125
86.060303	10703.759766
87.579498	7650.279785
96.043999	666279.625
97.028	221064.703125
97.051903	37510.859375
98.023804	13594.05957
98.0597	493751.8125
99.0438	39616.199219
100.039299	16967.050781
108.043999	129459.601562
109.028099	127803.101562
110.059303	20446.269531
114.055	26101.199219
116.070198	20915.220703
124.039101	14139.169922
126.054604	855596.5
127.038597	87406.398438
138.054504	981832.625
144.065094	996077.125
146.549698	8670.879883
148.734894	10336.030273
150.054703	26165.640625
152.258194	7752.819824
168.0504	13448.679688
168.065308	147147.296875
178.9095	10282.290039
186.075897	327316.09375
204.086594	102701.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113128
PEPMASS=204.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113128
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113128
SCANS=233
53.038399	2033145.0
53.041599	373743.5
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55.054001	1130482.0
56.049301	2065631.0
56.052601	302190.1875
57.033401	163409.296875
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60.044201	6094308.0
60.048	962386.3125
61.028599	234747.796875
65.038498	162255.0
68.049202	2255975.0
69.033203	2733397.0
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82.070099	190216.90625
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83.036301	382465.90625
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84.044098	13961660.0
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86.0597	350241.6875
96.044098	15754590.0
96.051804	1354500.0
96.055298	652075.1875
97.028198	5126645.0
97.036003	429960.3125
97.051903	1173756.0
98.023201	365013.0
98.0597	10232310.0
98.067703	825294.375
98.071297	351607.40625
99.0438	1185722.0
100.039101	378227.8125
108.044098	2627467.0
109.028198	2857496.0
110.0597	407166.1875
114.054703	590214.8125
116.070396	493747.3125
116.078499	125718.601562
120.540497	136007.296875
122.059601	332503.8125
124.039398	271882.40625
126.054703	21527720.0
126.0662	1282317.0
126.0709	670866.1875
127.038597	2231467.0
133.003601	152418.703125
138.054794	23044700.0
138.067993	1175410.0
138.073395	788267.3125
140.070908	135779.703125
144.065308	27104590.0
144.079193	1340961.0
144.085098	926220.375
145.049805	168646.796875
150.054703	832330.875
168.065399	4265068.0
186.076096	8600445.0
204.0867	2183013.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113129
PEPMASS=204.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113129
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113129
SCANS=234
51.494301	230053.90625
53.038399	1649556.0
55.0177	1080770.0
55.0541	881778.0
56.049301	1735867.0
60.0159	255663.703125
60.044201	5748455.0
60.048	1061767.0
65.268799	228312.796875
67.921204	280014.09375
68.049202	2025615.0
69.033203	2931250.0
70.028999	499137.3125
70.064903	2163798.0
71.049004	393219.40625
72.044098	1375384.0
73.028198	713401.5
80.049202	3269725.0
81.033096	3155479.0
82.028503	258590.703125
82.065201	609465.8125
83.012497	907882.125
83.049202	395355.3125
84.044098	16467410.0
84.050499	1832750.0
86.698601	236217.296875
96.044098	14781520.0
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97.035797	332745.6875
97.051804	904488.125
97.058197	255221.296875
98.0597	9781574.0
99.0438	1149173.0
100.039398	569754.125
108.044098	2503861.0
109.028198	2530001.0
110.060204	405240.5
114.054802	488742.5
116.0709	480271.8125
124.039803	413083.3125
126.054703	24566460.0
126.066299	1696527.0
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138.054794	24445840.0
138.067993	1186516.0
138.073196	882643.0
144.065308	27541160.0
144.079102	1529948.0
144.085297	788863.125
150.054993	671343.5
168.065506	3950565.0
173.497803	588585.5
176.216095	237807.0
186.076096	8854488.0
204.0867	2602592.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113131
PEPMASS=204.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113131
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113131
SCANS=235
53.038399	1845585.0
55.0177	946693.625
55.0541	820063.6875
56.049301	2303275.0
56.052601	669008.3125
60.044201	4351675.0
60.047901	575835.375
61.0284	572832.8125
61.9077	268777.0
63.634399	371332.40625
68.049301	1569358.0
69.033203	2516660.0
70.028702	528582.875
70.064903	1792042.0
72.044197	1174398.0
73.028297	630161.3125
80.049301	2678840.0
81.033203	2593927.0
82.028801	433921.40625
82.0653	521276.1875
83.013	373473.40625
83.049103	343469.1875
84.044098	24569510.0
84.050499	2527172.0
84.053398	931188.5
95.6502	260468.203125
96.044098	12456750.0
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97.028198	3750645.0
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98.0597	8339311.0
98.067703	844220.0
99.043999	749109.875
100.039597	300088.90625
108.044197	1920026.0
109.028198	1803574.0
110.060699	347829.59375
114.055603	326455.8125
116.070602	437781.6875
126.054703	26747760.0
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138.054794	18489230.0
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144.065399	20863440.0
144.079102	1188798.0
150.055298	412505.90625
168.065506	3076301.0
186.076096	7001588.0
204.086502	2658421.0
211.216797	322514.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113132
PEPMASS=204.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113132
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113132
SCANS=236
53.0387	441412.90625
55.018002	329780.3125
55.0541	312298.0
56.049301	924390.5
60.044201	1813024.0
68.049301	627650.1875
69.033501	512128.6875
70.065102	550514.5
72.044601	471102.40625
80.049202	1037425.0
81.033203	935097.3125
81.625099	265064.09375
82.1446	293662.5
84.044098	13021130.0
84.050499	1306913.0
96.044098	4137972.0
97.028198	1637312.0
97.052299	357821.1875
98.059799	3034733.0
99.043999	399579.3125
108.044502	789914.3125
109.027901	849902.0
126.054703	15510960.0
126.0662	1010542.0
127.038803	874114.125
138.054794	7647879.0
138.067505	367449.59375
144.065399	9535645.0
168.065704	1187099.0
186.076004	3032126.0
201.804794	268220.09375
204.086899	1384545.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113133
PEPMASS=204.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113133
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113133
SCANS=237
53.038399	116753.898438
53.041599	19737.939453
54.034	14878.879883
55.0177	59570.210938
55.054001	64733.230469
56.049301	214515.296875
56.052799	40693.699219
56.964802	13903.55957
57.033501	17341.980469
58.028801	9688.419922
60.044201	326075.40625
60.048	55742.980469
60.334599	7980.779785
61.028198	70887.5625
68.049202	127203.703125
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69.033203	161428.59375
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69.477303	8928.290039
70.028503	24436.849609
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73.028099	33790.21875
80.049202	189327.0
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81.033203	190829.5
81.0392	22533.359375
82.0289	17014.900391
82.064903	34305.128906
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83.012398	42314.328125
83.036697	15685.230469
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84.050499	312605.8125
84.053398	97877.671875
85.028702	17927.509766
86.060097	22786.169922
86.212601	8386.959961
96.044098	788003.375
96.051804	69681.101562
96.055199	27385.660156
97.028198	270588.90625
97.035797	20251.529297
97.051804	67068.21875
98.023598	22859.990234
98.0597	519230.6875
98.067703	44574.371094
99.0438	75494.070312
100.0392	21081.429688
108.044098	144811.59375
109.028099	147336.40625
109.036903	11189.599609
110.059799	26719.720703
114.054604	28312.220703
116.070297	33188.128906
122.059998	27929.720703
124.039398	16742.099609
126.054703	3037365.0
126.0662	182426.796875
126.070999	101720.898438
127.038803	122610.398438
127.243401	8044.910156
138.054794	1237036.0
138.067902	62066.570312
138.073502	41090.371094
139.531799	10481.269531
144.065308	1450166.0
144.079193	71803.59375
144.085098	49703.539062
148.537292	10930.05957
150.054596	32533.480469
162.076508	12089.669922
168.065399	231042.5
186.076096	464371.1875
204.086899	243058.59375
207.783005	8153.689941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113135
PEPMASS=204.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-beta-D-galactosamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113135
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113135
SCANS=238
63.5285	116482.398438
84.044502	324255.5
86.883499	135073.90625
121.751297	129737.398438
122.459503	137308.796875
126.054604	10066690.0
126.066002	650328.8125
127.039101	223354.796875
138.054703	2357868.0
144.065201	2858777.0
150.299194	144589.703125
168.065308	3319322.0
173.475906	646003.0
186.075897	39791680.0
186.096298	1295084.0
186.104797	1040740.0
190.610199	134184.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113136
PEPMASS=204.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-beta-D-galactosamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113136
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113136
SCANS=239
52.587799	10405.910156
55.018299	10286.759766
57.034	12625.110352
60.044102	211686.59375
60.047901	34357.519531
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61.127602	9250.679688
69.034302	10741.0
72.044998	12735.719727
75.3293	7889.910156
80.049599	15742.80957
84.044098	351915.0
84.050301	34245.460938
84.0952	8116.879883
88.0009	8899.30957
96.044197	182054.09375
97.028198	70378.789062
97.035599	16865.869141
98.0597	170471.59375
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107.5392	7372.060059
108.043999	194130.40625
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114.055298	12121.900391
126.054604	7099183.0
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127.055397	12588.05957
138.054703	5743987.0
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140.070297	73717.09375
144.065201	6198859.0
144.078995	309609.8125
144.0849	203826.703125
145.049194	85035.640625
150.055206	24655.480469
155.0009	9803.030273
156.065094	11824.209961
162.076996	16971.890625
164.539505	12158.870117
168.065308	5320429.0
168.082596	219566.296875
168.090195	169586.703125
169.049606	11145.799805
173.544403	10534.769531
186.075806	38236960.0
186.096298	1265050.0
186.105194	1043062.0
194.551102	16013.629883
204.086594	1829835.0
204.120804	57338.21875
205.090103	24878.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113137
PEPMASS=204.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-beta-D-galactosamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113137
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113137
SCANS=240
56.296799	175864.703125
60.044201	475596.40625
60.047199	204320.0
72.791603	181237.90625
80.886299	270679.6875
84.044197	1160115.0
84.765404	205839.09375
84.824303	212993.5
87.163101	185001.296875
126.054703	30031810.0
126.0662	1842574.0
126.070999	932435.375
127.038597	554389.875
138.054794	5362368.0
138.067596	334469.59375
144.065308	6444370.0
165.229202	213320.203125
168.065506	7341068.0
186.076096	85752248.0
186.096405	2937152.0
186.105103	2220000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113138
PEPMASS=204.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-acetyl-beta-D-galactosamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113138
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113138
SCANS=241
81.378098	215257.09375
81.640999	218581.0
84.044403	384505.40625
84.544502	235165.296875
126.054703	15709160.0
126.066101	826244.8125
138.054901	1570604.0
144.065201	1215989.0
165.475204	254208.703125
168.065094	1581459.0
186.076096	19171960.0
186.095703	631400.1875
198.879898	291298.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113140
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113140
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113140
SCANS=242
54.7836	146823.40625
73.269997	138901.703125
84.044098	716370.125
103.409897	167886.796875
109.0392	1180630.0
110.0233	5320950.0
110.0326	306119.90625
127.050301	308607.1875
173.498001	215235.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113141
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113141
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113141
SCANS=243
61.8256	272106.90625
66.151001	258276.296875
74.768097	269389.5
82.2453	299410.1875
84.044601	527304.375
109.039398	1638287.0
110.023399	5468078.0
127.050102	371418.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113142
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113142
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113142
SCANS=244
76.068199	270734.3125
84.044502	495062.3125
109.0392	1609458.0
110.0233	6087938.0
118.4338	293029.09375
158.141098	359446.0
173.497299	723374.3125
180.265198	301088.5
198.230301	335309.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113144
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113144
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113144
SCANS=245
53.8643	346325.40625
82.624199	410819.0
96.989403	382565.09375
109.039597	1054695.0
110.023399	4688516.0
110.032402	448006.90625
127.050102	563394.625
171.971405	394879.6875
183.552307	328313.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113145
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113145
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113145
SCANS=246
53.8358	284218.5
84.919403	307756.6875
109.039902	428333.59375
109.710999	291335.09375
110.0233	1654246.0
118.820503	289150.1875
127.0354	294508.40625
190.816696	273209.5
206.763596	317353.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113146
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113146
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113146
SCANS=247
54.0336	17632400.0
54.0369	2826557.0
54.755501	251937.203125
56.013	265355.6875
56.049198	10541090.0
56.0527	1487641.0
62.336498	297289.90625
63.264198	298391.8125
81.044403	2990591.0
81.050201	440509.8125
82.028397	8086103.0
82.034302	795253.3125
84.043999	14465920.0
84.0504	1306139.0
89.894203	295582.1875
96.857399	248449.703125
109.039299	12525860.0
110.0233	39380168.0
110.032799	2444582.0
110.036598	1437032.0
127.049896	134881600.0
127.061302	6697057.0
127.0662	4751972.0
168.467194	313860.40625
173.498001	524406.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113148
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113148
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113148
SCANS=248
54.0336	19008110.0
54.0369	3067340.0
56.049198	12150310.0
56.0527	1819308.0
56.054501	561391.6875
66.7994	313974.40625
81.044403	3612191.0
81.050201	433265.3125
82.028397	9680662.0
82.0345	1193525.0
84.043999	14951570.0
84.0504	1426697.0
109.039299	14103020.0
110.0233	46216520.0
110.0327	3095584.0
110.036697	1594289.0
119.306099	282231.6875
119.394096	293243.59375
127.049896	156091296.0
127.061401	8497049.0
127.066299	5108647.0
136.440704	328148.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113149
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113149
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113149
SCANS=249
50.077702	265099.59375
54.0336	18148120.0
54.0369	2971071.0
54.038502	660225.6875
56.049301	10729340.0
56.0527	1875413.0
57.0336	333232.3125
81.044403	3060216.0
82.028397	9850267.0
82.034401	975923.375
84.043999	14133610.0
84.0504	1397921.0
109.039299	12579510.0
109.048698	860658.8125
110.023399	45308600.0
110.032898	2832118.0
110.036598	1524526.0
110.4272	309541.40625
127.049896	152802592.0
127.061501	7904137.0
127.066299	5129792.0
142.905899	311584.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113150
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113150
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113150
SCANS=250
54.0336	16710700.0
54.0369	2587072.0
56.049198	10402380.0
56.0527	1479150.0
61.8288	306511.3125
62.325298	328888.8125
78.421501	322110.3125
81.044403	2681027.0
82.028397	8630851.0
82.034302	843768.875
82.606201	263760.90625
84.043999	14539910.0
84.0504	1380213.0
85.793404	300688.5
107.139999	324198.09375
109.039299	11269340.0
110.0233	40185100.0
110.032799	2629448.0
110.036598	1388892.0
127.049896	116513696.0
127.061501	6206045.0
127.066299	3917495.0
130.666794	340569.90625
170.572495	354869.3125
202.805298	309298.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113151
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113151
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113151
SCANS=251
54.0336	12806950.0
54.0369	2108818.0
56.049301	7784287.0
56.0527	1094917.0
57.403702	342543.90625
81.044403	2011895.0
82.028397	6011555.0
82.0345	414682.0
84.044098	10633430.0
84.0504	987266.6875
93.712402	271354.90625
109.039299	10111840.0
109.675598	373928.40625
110.0233	32622790.0
110.032799	2035807.0
110.036598	1093653.0
127.049896	115798800.0
127.061501	5700153.0
127.0662	3942382.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113153
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113153
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113153
SCANS=252
52.365799	12952.530273
54.0336	580243.125
56.049301	329613.40625
61.110298	11808.389648
67.859299	12731.259766
74.084396	12814.790039
81.044403	71323.976562
82.028397	235341.796875
84.044098	366768.8125
91.502899	13443.209961
97.5345	13956.179688
109.039398	325027.09375
110.023399	1054241.0
127.050003	2647266.0
131.982895	12487.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113154
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113154
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113154
SCANS=253
54.0336	465312.09375
55.154202	14840.589844
56.012798	15054.990234
56.049301	278779.8125
58.576801	14102.730469
59.735199	13557.589844
60.280201	12270.990234
65.061302	17255.320312
81.044502	59186.800781
82.028397	190488.0
84.044098	354180.1875
101.927299	13323.94043
109.039299	274337.8125
110.0233	872224.6875
126.881897	14380.379883
127.049896	2200501.0
128.176697	12450.110352
128.305496	12509.330078
142.324005	12809.230469
144.908798	13408.5
171.275406	13852.900391
196.271805	14748.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113155
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113155
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113155
SCANS=254
54.033699	441495.5
56.049301	242972.796875
81.044403	76035.179688
82.028503	177278.09375
84.044098	293725.0
109.039398	251741.59375
110.023399	861642.375
127.050003	2056871.0
140.383194	17467.419922
140.638596	16681.119141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113157
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113157
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113157
SCANS=255
54.033699	444839.09375
56.0494	258952.703125
58.435501	8023.600098
81.044502	55329.808594
82.028603	172417.0
84.044197	329907.3125
99.055397	13560.0
109.039497	241812.203125
110.023499	843008.3125
112.409897	8087.689941
113.388199	7602.319824
122.864304	7597.790039
125.679398	7589.27002
126.871002	11604.740234
126.880402	11948.049805
127.050201	2008776.0
127.235001	9355.820312
158.390305	7331.370117
178.015701	8597.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113158
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113158
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113158
SCANS=256
54.0336	365195.09375
56.049198	190061.296875
57.903999	5930.529785
61.830399	6301.240234
61.908298	7738.350098
62.3717	6931.02002
81.044197	43449.148438
82.023598	9814.700195
82.028397	148866.40625
84.043999	230936.796875
99.054901	15252.25
109.039398	183093.0
110.023399	607626.6875
127.049896	1391857.0
145.194305	7096.410156
173.499405	10651.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113159
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113159
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113159
SCANS=257
70.868301	7369.759766
79.351997	6200.910156
84.044098	18534.349609
109.039497	26420.730469
110.023399	107917.101562
120.186401	6017.180176
122.1605	7492.180176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113161
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113161
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113161
SCANS=258
70.028999	49370.980469
74.018097	712840.875
74.0233	22552820.0
74.028603	2510794.0
74.030998	794161.125
88.038902	49574232.0
88.0457	4548343.0
88.048698	1719765.0
90.160797	51756.039062
116.033798	65986208.0
116.044098	4035821.0
116.048103	2181020.0
134.044601	501559.8125
202.6539	44744.851562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113162
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113162
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113162
SCANS=259
66.043198	276886.09375
74.023399	16458140.0
74.028603	1817329.0
82.014999	272518.90625
86.832001	287691.40625
88.039001	35975048.0
88.045799	3209011.0
88.048897	1217342.0
116.033897	52341408.0
116.044098	2885167.0
116.048203	2036020.0
134.0448	602062.6875
187.937897	279882.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113164
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113164
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113164
SCANS=260
55.645699	218862.703125
74.0233	5338193.0
74.028603	592934.125
75.986397	186997.40625
88.038902	12301740.0
88.045799	1070877.0
96.256302	174234.296875
97.0923	177642.296875
113.329903	179454.296875
116.033897	16365500.0
116.044098	884150.625
116.048203	663776.8125
128.983704	179753.5
131.292603	194164.203125
139.627106	200884.90625
173.477295	342492.1875
184.641205	205947.296875
199.606995	189779.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113165
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113165
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113165
SCANS=261
54.008701	46501.308594
61.028099	119257.5
70.028503	854568.5
70.033096	86043.09375
74.018097	1535104.0
74.0233	49884672.0
74.028603	5479556.0
74.030998	1976113.0
88.039001	37785540.0
88.045799	3376041.0
88.048798	1419542.0
99.007599	44706.890625
116.033897	8036908.0
116.044197	451396.1875
116.048203	292831.3125
134.044601	6593413.0
134.057098	288712.0
134.062195	238690.59375
148.492905	30420.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113166
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113166
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113166
SCANS=262
70.028397	1349845.0
74.018097	3159701.0
74.0233	99104368.0
74.028603	11077290.0
74.030998	3680175.0
88.038902	74273536.0
88.045799	6393513.0
88.048698	2705765.0
90.308899	215482.203125
98.870499	215834.09375
107.295197	191058.40625
111.470596	218767.203125
116.033897	15724520.0
116.044098	950956.5
134.044495	11682930.0
134.056793	507352.0
173.497803	389513.3125
182.798798	193086.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113169
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113169
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113169
SCANS=263
51.555099	365622.59375
60.162102	339752.5
61.028198	462009.09375
70.028503	1269442.0
74.018097	3252751.0
74.023399	103980304.0
74.028603	11492740.0
74.030998	3810181.0
88.039001	80003792.0
88.045799	6527591.0
88.048698	3091403.0
98.358398	330544.1875
116.033897	16984960.0
130.386307	365492.59375
134.044495	13564520.0
134.0569	839453.125
134.305496	362197.59375
184.014404	349784.59375
207.5802	357643.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113171
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113171
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113171
SCANS=264
61.028099	386291.0
70.028801	737259.8125
74.018097	2382673.0
74.0233	74098072.0
74.028603	8417507.0
74.030998	2557754.0
79.250603	369324.5
88.038902	57475140.0
88.045799	5145009.0
88.048698	1855496.0
116.033897	11533090.0
129.995804	346576.59375
134.044495	10242140.0
134.057007	499345.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113172
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113172
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113172
SCANS=265
58.8713	253961.5
70.028999	522590.8125
74.018097	1315940.0
74.0233	42229060.0
74.028603	4621513.0
74.030998	1433361.0
78.3592	284202.0
82.619797	257998.5
83.475304	277714.3125
88.038902	31221050.0
88.045799	2559890.0
88.0485	1160145.0
90.982399	270208.59375
116.033897	5914887.0
121.038696	264205.90625
134.044403	4902345.0
138.484894	261537.09375
173.494904	393400.90625
177.738007	282910.8125
179.014404	339480.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113173
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113173
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113173
SCANS=266
61.028301	7709.290039
70.028397	36276.53125
74.0233	2177566.0
88.039001	1226860.0
116.033897	81267.359375
134.044495	70459.6875
168.622604	6908.279785
199.429794	6725.189941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113175
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113175
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113175
SCANS=267
60.806702	6740.859863
64.709999	7063.080078
70.028503	45144.820312
74.023399	2370599.0
74.113297	10297.030273
78.468498	6441.120117
88.039101	1364910.0
89.938301	7581.629883
90.690903	6895.330078
110.547401	8212.660156
116.033897	95671.007812
134.044693	78966.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113176
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113176
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113176
SCANS=268
61.028099	9098.519531
70.028397	34380.671875
73.939003	15288.360352
74.0233	2094378.0
74.1101	13620.599609
88.039001	1204959.0
109.737	7414.560059
116.033798	85556.523438
134.044601	72227.273438
134.053299	6936.189941
192.6035	6569.709961
199.4505	7579.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113177
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113177
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113177
SCANS=269
59.2505	6614.970215
70.028297	40157.761719
73.850601	6148.5
73.9384	10394.349609
74.023201	2158072.0
74.723701	6929.669922
83.563103	6065.97998
88.038902	1167698.0
88.273499	7689.290039
116.033699	81745.15625
130.003494	6254.089844
134.044403	69997.148438
164.915497	7179.310059
201.247803	7743.72998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113179
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113179
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113179
SCANS=270
60.5998	8665.450195
70.028503	41237.089844
70.6502	8298.089844
73.939201	11519.589844
74.0233	2179021.0
88.039001	1249926.0
88.151299	8028.330078
116.033798	77151.859375
132.003799	7644.540039
134.044495	73917.640625
151.974701	9148.980469
154.533493	7752.649902
160.218201	7457.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113180
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113180
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113180
SCANS=271
69.810501	6941.959961
70.028198	8227.959961
74.023399	551918.375
75.948097	7022.080078
84.697601	7625.620117
88.039001	2078380.0
96.516403	6983.060059
97.0923	7790.22998
116.033897	2336535.0
129.064896	8281.839844
134.044098	20010.009766
139.361496	7531.02002
141.238602	6979.660156
144.2146	8261.830078
157.060394	15372.179688
166.713699	7094.359863
176.963593	6915.819824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113181
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113181
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113181
SCANS=272
66.189201	8945.290039
74.023399	518967.5
80.875999	8745.570312
81.5606	10299.900391
88.039001	1982423.0
116.033897	2204751.0
173.516998	9111.049805
185.006195	8601.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113182
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113182
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113182
SCANS=273
70.028397	10529.219727
74.023399	514811.5
75.5867	7475.689941
76.4897	6699.879883
78.144096	7034.569824
88.039001	1907294.0
116.033897	2186214.0
129.065308	9331.370117
134.044495	10298.370117
195.321304	7655.160156
198.382507	8401.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113184
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113184
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113184
SCANS=274
63.629101	5908.399902
69.7948	6707.959961
70.028297	7734.680176
74.023399	485551.40625
75.407799	7525.129883
88.039001	1813575.0
88.048698	44854.96875
116.033897	1968691.0
129.065201	11720.769531
134.044693	12656.280273
134.073395	6270.169922
157.059692	8324.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113185
PEPMASS=134.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113185
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113185
SCANS=275
50.2421	7221.339844
51.541199	6538.109863
55.432098	8557.259766
74.0233	478694.09375
88.039001	1664646.0
97.3778	7299.839844
116.033798	1939891.0
129.065399	10031.820312
134.044205	12382.929688
157.060501	10302.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113186
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=.alpha.-Aminoadipic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113186
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113186
SCANS=276
51.296398	430829.6875
62.896198	470899.6875
82.688599	523213.90625
90.378799	449233.09375
98.059799	5489914.0
116.070297	46409000.0
116.085098	1378132.0
144.065308	124161200.0
144.079102	5400443.0
144.0849	3979766.0
145.050003	1031827.0
188.414398	493916.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113188
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113188
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113188
SCANS=277
53.013302	11425.570312
53.0382	56864.378906
53.041302	13891.599609
54.033401	92384.046875
54.036598	13842.799805
55.014099	337295.59375
55.017399	9638391.0
55.020802	1519353.0
55.0224	372015.0
55.0504	27128.5
55.053699	690814.875
55.057098	108094.796875
55.058701	23451.980469
56.045502	262799.3125
56.048901	7581892.0
56.052399	1152740.0
56.0541	292854.5
57.033001	77144.4375
68.048897	72504.453125
69.032898	173249.5
69.037697	20561.210938
70.0597	234627.09375
70.064499	7263530.0
70.069397	864159.6875
70.071602	254803.0
71.0485	750852.8125
71.053398	82851.070312
71.055603	23124.519531
73.027802	425070.6875
73.032898	45926.558594
74.023399	10963.450195
75.026299	8006.180176
80.049004	23414.599609
81.033203	14097.480469
84.044197	9451.740234
85.028099	14752.150391
88.039299	12532.459961
98.059196	29820610.0
98.067101	2327826.0
98.070602	1061074.0
99.043198	213522.40625
99.051399	19186.109375
100.038399	54548.578125
100.075996	11757.259766
116.069801	10475530.0
116.079903	643633.375
116.084198	341590.0
126.0541	57602.769531
144.064606	10071780.0
144.078506	464277.0
144.084198	326816.6875
145.048599	111327.5
162.074997	3910029.0
162.0914	154260.0
162.098801	126758.703125
170.096405	11066.769531
199.180298	7168.580078
202.076797	700.52002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113189
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113189
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113189
SCANS=278
54.033699	860821.8125
55.014301	2888554.0
55.017601	78271992.0
55.021	12384910.0
55.022598	2706017.0
55.054001	6490678.0
55.057201	1023953.0
55.721901	397368.8125
56.0457	1613677.0
56.049198	45746520.0
56.0527	7165838.0
56.054501	1532700.0
57.0336	563493.1875
69.033401	807129.8125
70.064796	36572460.0
70.069603	4232229.0
70.0718	1487461.0
71.048897	2174644.0
72.527702	353453.6875
73.028	2246582.0
98.059601	203435696.0
98.067596	15586510.0
98.070999	6774010.0
99.043602	3529390.0
116.070198	87561432.0
116.080498	5142503.0
116.084602	2925668.0
144.065201	89375584.0
144.078995	3854204.0
144.084793	2878396.0
145.049103	1054659.0
162.075806	35109220.0
162.092697	1205731.0
162.099396	1069990.0
163.090805	376675.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113190
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113190
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113190
SCANS=279
54.832901	844144.875
55.017601	65417780.0
55.021	9924322.0
55.022598	2303523.0
55.054001	6536242.0
55.147598	973471.1875
56.049301	35499260.0
56.0527	4954287.0
56.054401	1415138.0
59.609299	768407.1875
59.612999	949403.875
63.737801	806086.375
69.033401	996665.8125
70.064796	29644140.0
70.069603	3055533.0
70.072098	1193268.0
71.049103	1741668.0
73.028397	1564533.0
98.0597	170769600.0
98.067596	12657360.0
98.070999	5950188.0
99.0439	2271166.0
103.652802	827159.8125
116.070198	74673872.0
116.080597	4607161.0
144.065201	78100304.0
144.078796	3783700.0
144.085007	2204191.0
145.049698	903355.125
162.075897	30788530.0
173.495407	1369528.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113192
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113192
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113192
SCANS=280
55.0177	27596200.0
55.021099	4467568.0
55.0541	2136625.0
55.392502	555986.6875
56.049301	13974300.0
56.052799	2154704.0
58.3717	569959.8125
69.0336	749502.875
70.064796	11670250.0
70.069603	1528420.0
98.0597	61066608.0
98.067703	4641215.0
98.071198	1975542.0
99.0439	826250.375
100.949303	596009.625
107.018303	614391.5
116.070297	24424410.0
144.065308	26371030.0
144.079193	1048050.0
162.075897	11471880.0
190.475403	700944.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113193
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113193
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113193
SCANS=281
55.0177	8044866.0
55.021099	1224982.0
55.054199	706297.3125
56.049301	4817145.0
56.052601	626209.875
69.550102	266094.8125
70.064903	4024112.0
70.069801	696841.625
73.028503	297620.3125
98.0597	20281020.0
98.067703	1586830.0
99.044403	408973.0
116.070297	9370211.0
122.528503	316237.90625
144.065308	8378888.0
162.075806	3429878.0
169.496201	320489.8125
173.4767	344547.40625
188.562302	312736.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113194
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113194
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113194
SCANS=282
50.951599	29460.630859
53.038101	37056.738281
54.033699	61727.359375
54.9632	35280.171875
55.017601	8554976.0
55.054001	647676.1875
55.502399	30065.529297
56.049198	4627637.0
57.033401	61138.839844
63.495602	33897.421875
68.0494	39381.300781
69.033302	87940.070312
70.064796	4241093.0
71.048698	231381.59375
73.028099	223048.796875
97.929497	49082.339844
98.059601	17648610.0
98.197701	36140.578125
99.043701	212801.90625
116.070198	5256370.0
126.054604	38268.949219
144.065094	3637430.0
162.075806	730943.8125
166.356094	37312.128906
185.719696	38924.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113196
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113196
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113196
SCANS=283
54.033699	133154.90625
54.133999	51926.179688
54.160599	61661.390625
54.9613	54583.761719
54.964199	264721.1875
55.017601	11446910.0
55.054001	905790.8125
55.073002	223977.90625
55.556499	60352.128906
55.994301	160171.90625
56.049198	6028592.0
56.105801	100301.203125
57.033199	73235.460938
58.475498	65886.148438
68.049103	72404.65625
69.033203	148662.296875
69.9879	115833.398438
70.064796	5379859.0
70.144096	96941.882812
71.048897	357219.8125
73.028	269285.90625
80.4384	65041.210938
90.123398	56399.449219
95.064301	65592.242188
96.8992	51835.140625
97.923798	142300.5
97.932602	475644.5
97.943001	68688.96875
98.0597	26234300.0
98.174004	77449.09375
98.179802	60803.488281
98.183197	68076.859375
98.1912	372847.8125
98.199402	78051.296875
99.043701	279758.8125
99.082001	70043.710938
100.039001	73542.226562
103.705399	59625.960938
115.905998	112347.703125
116.070198	7149948.0
116.238899	83652.46875
121.2286	53884.640625
144.065201	5377018.0
162.075806	1023891.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113197
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113197
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113197
SCANS=284
51.876499	72645.34375
55.017601	7980438.0
55.054001	664984.0
55.1408	77729.859375
56.049301	4305452.0
64.306396	87654.039062
69.032997	165320.296875
70.064796	3882161.0
71.048897	290130.8125
73.028099	206136.09375
97.932098	100348.203125
97.943901	95576.953125
98.0597	19606360.0
98.178902	109697.898438
98.194702	97861.34375
99.043602	244334.09375
116.070198	5511223.0
144.065201	4226274.0
144.077194	178016.40625
144.204498	71687.757812
160.400208	71448.6875
162.075699	863019.125
165.889603	86360.34375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113198
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113198
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113198
SCANS=285
54.964199	133579.203125
55.017601	5955013.0
55.054001	458820.6875
55.0723	101977.296875
56.049198	3061566.0
70.064796	2642319.0
71.048798	210485.203125
73.028099	147905.0
97.932602	161193.0
98.059601	12088760.0
98.190598	139025.5
99.043404	114990.796875
109.717003	60267.359375
116.070198	3493262.0
129.132797	57570.570312
144.065002	2381218.0
158.099106	66471.953125
162.075699	576158.3125
164.391693	57873.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113200
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113200
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113200
SCANS=286
54.964199	47340.351562
55.0177	2448949.0
55.0541	206525.703125
56.049301	1144955.0
70.064903	1126023.0
71.049004	97029.15625
73.028297	101289.203125
74.391602	52460.101562
97.9347	41982.039062
98.004303	45449.171875
98.0597	5198666.0
98.192001	72972.039062
99.044098	65501.921875
116.070297	1486292.0
144.065308	999534.375
162.075699	235264.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113201
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=.alpha.-Aminoadipic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113201
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113201
SCANS=287
50.746399	3481.290039
51.518101	3582.709961
55.018101	29442.689453
55.4561	3916.929932
56.0494	15113.980469
62.3083	4041.560059
65.522598	3095.330078
94.3022	3341.679932
97.933502	19892.419922
98.059502	1201741.0
98.18	3686.310059
98.1828	5658.689941
98.190399	19061.890625
98.873001	3596.530029
99.043503	19363.359375
99.068001	4742.410156
115.875504	4718.169922
115.886497	6214.189941
115.897003	13068.740234
115.9076	84944.898438
115.921303	7132.799805
115.971802	5256.930176
116.070099	5679778.0
116.213799	4813.629883
116.225098	20098.769531
116.238403	80112.1875
116.250099	8350.469727
143.612396	4872.25
143.797302	11299.75
143.811996	13449.660156
143.825806	32167.820312
143.840302	168416.0
143.859299	19539.779297
143.874496	8261.650391
143.888199	8450.849609
143.907394	6429.5
144.065002	12932210.0
144.217499	5572.879883
144.228607	6232.200195
144.249802	10031.30957
144.263504	9826.389648
144.2789	41140.410156
144.297897	160555.0
144.313797	16294.330078
144.327393	7908.089844
144.340897	4838.899902
145.048996	125110.5
161.806793	7242.169922
162.075806	718105.8125
162.353195	7604.549805
173.516907	4964.430176
185.091995	13326.44043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113202
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=.alpha.-Aminoadipic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113202
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113202
SCANS=288
55.018101	87886.632812
83.197304	51422.28125
98.0597	2027745.0
106.194397	56296.640625
115.907097	318514.5
116.070297	17175410.0
116.229202	116986.796875
116.239098	211063.0
135.884293	58383.378906
143.820206	74770.65625
143.839706	642774.375
144.065201	41877448.0
144.275101	93219.421875
144.284897	124950.203125
144.298706	432341.5
144.547806	53797.53125
145.049194	434753.1875
185.091507	160574.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113204
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=.alpha.-Aminoadipic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113204
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113204
SCANS=289
56.304199	77818.101562
67.8004	67590.148438
74.209801	82024.28125
83.8022	66985.992188
95.465401	68597.226562
98.0597	566606.875
105.126801	62395.570312
116.070297	4687996.0
137.8759	68357.757812
144.065201	10634530.0
144.300797	88016.171875
145.049393	115313.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113206
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=.alpha.-Aminoadipic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113206
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113206
SCANS=290
67.482399	21963.609375
71.231903	21645.070312
83.183098	21255.0
86.279404	23292.390625
87.250198	25304.169922
98.059898	104621.101562
116.061401	52844.058594
116.070297	1122950.0
144.065308	2676620.0
145.048599	28793.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113208
PEPMASS=149.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phthalic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113208
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113208
SCANS=291
51.557301	1365602.0
67.505898	1292795.0
102.082603	1269409.0
121.028198	12250920.0
121.038696	2501720.0
149.024307	1901589.0
204.165695	1443645.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113209
PEPMASS=149.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phthalic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113209
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113209
SCANS=292
53.002399	717280.3125
55.017799	620684.875
55.350101	480379.59375
65.033897	6803521.0
65.0382	215726896.0
65.042603	26645850.0
65.044601	8464338.0
83.049599	556580.875
93.033096	18910550.0
93.040497	1665545.0
111.043701	30103910.0
111.0532	1667137.0
121.028	98175248.0
121.0392	69926176.0
121.0495	5814515.0
121.054497	3024434.0
122.037102	619488.375
149.022903	456021600.0
149.037704	17578320.0
149.044006	14203080.0
163.038605	6934203.0
167.033493	5597424.0
181.049103	4403012.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113211
PEPMASS=149.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phthalic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113211
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113211
SCANS=293
65.038399	410051.3125
66.041702	5586.089844
76.030098	5378.430176
85.576202	5661.339844
93.033302	36834.480469
93.052498	7225.069824
94.658302	6125.600098
95.048798	12995.790039
96.044197	9377.679688
103.042	7765.089844
104.049301	122853.898438
105.045097	5887.200195
111.0439	56946.980469
121.028099	168769.5
121.039398	91062.171875
121.047997	8892.519531
130.593399	4938.049805
131.060196	45145.328125
132.044296	38739.800781
149.023193	527425.375
149.044907	20219.650391
149.070694	90187.828125
149.115295	7325.410156
153.211807	5441.939941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113212
PEPMASS=149.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phthalic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113212
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113212
SCANS=294
64.445297	6565.5
65.0383	493519.5
66.289101	7202.169922
74.563599	7507.25
78.021202	7146.25
93.032997	42152.5
95.048798	9360.110352
96.043999	16684.609375
104.049301	140584.203125
105.044701	10082.349609
107.877502	8116.799805
111.043602	53517.351562
121.028099	164099.0
121.039299	96778.273438
121.048302	15564.219727
131.060303	44802.039062
132.044205	48066.710938
136.731003	7285.129883
147.201294	6845.839844
149.023102	583538.6875
149.070602	101197.703125
173.498306	9384.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113214
PEPMASS=149.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phthalic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113214
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113214
SCANS=295
50.064899	8150.299805
52.352299	7747.870117
65.0383	532031.625
93.033203	33602.328125
95.048897	20531.539062
96.043999	14693.429688
104.049301	157406.5
111.043701	59962.300781
118.0951	7507.569824
121.028198	192148.703125
121.039299	111036.796875
121.048401	8936.400391
131.060196	68315.132812
132.044296	41744.46875
149.023193	542390.0
149.070602	109122.898438
153.093994	8332.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113215
PEPMASS=180.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113215
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113215
SCANS=296
50.0154	146323.296875
50.4077	28728.519531
51.023201	211911.09375
53.002602	34050.890625
55.5033	31546.019531
63.0229	43353.660156
76.030998	83999.773438
77.034798	35464.511719
77.038803	498666.09375
95.048897	82804.203125
104.025299	108762.5
105.033096	114325696.0
105.041901	7663417.0
105.045601	4007890.0
134.059799	2495116.0
134.072495	100162.703125
152.070206	392387.3125
162.054794	27012820.0
162.071304	900632.625
162.078293	747703.625
180.065308	5311471.0
180.093094	146758.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113217
PEPMASS=180.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113217
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113217
SCANS=297
50.0154	109110.101562
51.023201	100360.796875
53.002399	39677.890625
62.3592	35326.53125
76.030899	56619.539062
77.038696	274458.59375
105.033096	68798520.0
105.041901	4914290.0
105.045601	2473020.0
134.059692	1201068.0
152.070099	281346.8125
162.054703	17416000.0
162.071198	606855.875
162.078201	523449.1875
173.477798	68799.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113218
PEPMASS=180.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113218
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113218
SCANS=298
51.0229	28383.5
63.950802	16973.189453
77.038803	90837.242188
105.033203	17395670.0
105.042	1207066.0
105.045601	613776.875
134.059799	316351.40625
149.023193	112479.296875
152.070297	74203.09375
162.054794	4577152.0
162.071396	156552.5
162.078201	132457.703125
163.038696	58611.78125
163.148499	46949.058594
165.944	20900.800781
173.476501	48638.578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113220
PEPMASS=180.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113220
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113220
SCANS=299
50.015202	325795.0
51.0228	2028031.0
51.025799	287950.0
51.027199	79798.90625
53.002399	74653.046875
53.038399	309891.09375
53.0415	58369.511719
55.018002	38350.210938
62.015701	45464.179688
63.022999	43677.949219
76.0308	124055.898438
77.038399	13070830.0
77.0439	1339100.0
77.046402	459151.40625
79.053497	29901.699219
81.0336	41784.609375
94.041199	595033.5
95.048897	55560808.0
95.056503	4463471.0
95.0597	1876618.0
95.108704	83837.890625
97.053299	101251.203125
104.025398	89419.367188
104.051003	36896.988281
104.720703	69092.398438
105.033501	162594496.0
105.042503	25313680.0
105.0504	5664186.0
105.102898	178851.203125
106.041298	175464.40625
109.064301	153803.40625
134.059998	337992.0
162.055099	245296.09375
173.477097	36222.429688
180.065399	922151.375
202.077698	694.330017
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113221
PEPMASS=180.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113221
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113221
SCANS=300
50.015202	477356.0
51.0228	2569147.0
51.025799	361693.3125
51.027199	94592.460938
53.0023	83021.34375
53.0383	399364.8125
53.0415	104889.703125
63.0228	56520.738281
64.875702	57798.589844
67.054298	57219.53125
76.030701	199916.59375
77.0383	12083880.0
77.0438	1199957.0
77.046303	411586.90625
94.0411	624978.625
94.779198	68144.726562
95.048698	75710672.0
95.056396	6222361.0
95.059601	2579183.0
97.053101	191952.40625
104.025101	104374.703125
104.050598	108807.703125
104.7201	175867.203125
105.033302	223022704.0
105.042603	47800128.0
105.050797	8700915.0
105.348801	142997.09375
105.357597	64215.769531
106.0411	294323.8125
109.064301	283973.6875
134.059692	601182.875
162.054703	405748.40625
173.476395	91935.226562
180.065201	1513001.0
193.547897	55762.128906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113223
PEPMASS=180.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113223
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113223
SCANS=301
50.015202	255427.59375
51.022701	2134373.0
51.0257	308933.1875
53.002201	83970.703125
53.0383	300738.1875
63.0228	66552.023438
76.030602	137956.203125
77.0382	8885264.0
77.0438	825057.6875
77.046204	302206.3125
94.041	534529.125
95.048698	60361600.0
95.056297	4859367.0
95.059502	2036314.0
97.0532	131219.203125
104.024902	121069.703125
104.049896	75674.796875
104.720001	89024.953125
105.033203	188924496.0
105.042801	40423888.0
105.050903	7318256.0
105.348999	100977.898438
106.0411	228319.296875
109.064003	212948.59375
126.260803	63274.539062
134.059692	593259.625
153.979004	61363.539062
162.054794	311927.5
162.069595	80282.6875
180.065094	1215704.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113225
PEPMASS=180.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113225
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113225
SCANS=302
50.015202	250499.796875
51.0228	1496157.0
51.025799	223949.703125
51.027199	56650.601562
53.0023	45303.800781
53.038399	217558.40625
67.054199	53314.179688
76.030403	99207.5625
77.0383	5337978.0
77.0438	459273.90625
77.046303	211746.90625
94.0411	335517.1875
95.048798	41937360.0
95.056396	3277981.0
95.059601	1481102.0
97.053802	86353.828125
104.024902	65331.878906
104.720802	61700.300781
105.033302	131366800.0
105.043198	28071370.0
105.051102	4655117.0
106.041199	195896.59375
109.064697	82033.390625
134.059601	386961.3125
162.054794	282762.8125
180.065399	958947.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113226
PEPMASS=180.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113226
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113226
SCANS=303
50.015301	115916.898438
51.022701	747722.8125
51.0257	113686.398438
53.0383	92257.296875
53.040901	37142.359375
63.022999	23192.210938
76.0308	52694.21875
77.0382	2475613.0
77.043701	229349.796875
77.046303	80912.460938
94.041	137083.59375
95.048698	21846890.0
95.056297	1779422.0
95.059502	762012.375
97.053596	42181.429688
104.025101	40639.230469
104.049103	28337.189453
105.033203	66371312.0
105.043098	14656630.0
105.051102	2404997.0
105.348396	28849.199219
106.0411	106882.0
109.064102	73680.90625
134.059692	188051.796875
149.022903	58956.359375
162.054596	130498.796875
163.039902	29079.310547
163.147995	23403.910156
173.472504	22697.900391
180.065308	460729.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113228
PEPMASS=180.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113228
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113228
SCANS=304
50.015202	21684.849609
51.0228	259049.5
53.038502	18243.050781
71.0457	7501.180176
76.030899	10540.259766
77.0383	2134281.0
85.598396	11673.759766
95.048897	5545299.0
104.024399	9891.379883
104.664398	9400.299805
105.033302	14972680.0
105.0439	2622763.0
106.042	10078.94043
118.064903	133172.5
134.060104	13298.099609
166.036804	9324.919922
180.065506	14569.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113229
PEPMASS=180.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113229
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113229
SCANS=305
50.015202	25674.019531
51.0228	219729.203125
53.038502	13509.30957
70.9916	8610.0
77.0383	1889453.0
77.046303	48708.898438
95.048798	4800743.0
104.049797	8716.330078
105.033203	16011570.0
105.0438	2343748.0
107.0849	10774.519531
118.064796	110663.898438
134.059799	15647.769531
163.146301	10716.830078
163.647095	8869.589844
180.064301	20812.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113230
PEPMASS=180.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113230
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113230
SCANS=306
50.015202	23341.669922
51.0229	260491.0
53.038399	15333.790039
69.281898	8618.179688
76.949097	15917.139648
76.9534	20065.929688
77.038498	2051986.0
77.116898	10563.629883
77.1222	13409.650391
77.130203	12073.19043
91.053497	8634.919922
94.916603	12346.30957
94.926804	35121.308594
94.931801	45332.21875
94.937798	14722.429688
94.944801	13080.230469
95.049004	5351702.0
95.156998	17468.349609
95.163101	20723.310547
95.1745	27725.130859
95.179802	17792.759766
95.188599	8817.150391
97.053902	9861.459961
104.733299	14688.370117
104.741699	17678.230469
104.861504	12245.830078
104.872902	20653.169922
104.878899	25872.349609
104.891602	91023.203125
104.897301	112451.898438
104.913002	25205.730469
105.033501	15810560.0
105.043999	2505191.0
105.1586	62471.488281
105.165901	68494.257812
105.173302	27143.439453
105.1791	65933.960938
105.184601	47330.5
105.195702	15384.469727
105.2015	12083.019531
105.326302	19760.380859
105.335197	21392.880859
107.902199	8711.709961
108.685997	8884.5
118.065102	131939.59375
134.060394	10336.580078
163.148895	9115.139648
173.518005	9205.540039
176.606094	8629.040039
180.065308	26259.519531
188.661499	8756.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113231
PEPMASS=180.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113231
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113231
SCANS=307
50.015099	17078.810547
51.0228	231920.296875
53.038399	17939.570312
57.975101	7965.609863
65.569702	8387.049805
77.0383	1909414.0
95.048798	4781429.0
104.049301	11950.240234
104.7332	17310.830078
104.740898	18660.730469
105.033302	13948010.0
105.0438	2026397.0
105.327797	13579.150391
106.042297	18192.789062
107.085098	10800.69043
118.064903	130702.703125
134.059204	14725.679688
159.752304	8869.219727
163.1465	9452.719727
180.065308	15304.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113233
PEPMASS=180.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113233
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113233
SCANS=308
50.015202	21415.029297
51.0228	231655.09375
53.038502	15113.009766
60.810699	8818.330078
61.8899	8639.530273
77.0383	1760086.0
95.048798	4362334.0
104.025497	11403.769531
105.033302	13490800.0
105.0439	2189687.0
107.085197	11663.040039
118.064903	120078.0
118.0858	9064.580078
134.060104	11732.269531
152.416901	8296.219727
162.054092	10735.0
163.147903	14323.580078
163.289307	9115.839844
173.514694	9535.110352
180.065002	14386.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113234
PEPMASS=180.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113234
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113234
SCANS=309
52.1936	7394.939941
54.773701	7740.97998
70.2686	7649.640137
77.038696	30169.679688
79.417198	8238.709961
96.147903	8063.709961
104.752403	9647.769531
104.868896	7553.109863
104.8769	16062.839844
104.884697	18560.970703
104.894096	180827.203125
104.906303	20365.320312
104.9133	11368.280273
105.033401	9035400.0
105.157799	16342.629883
105.164299	37678.921875
105.168602	23116.449219
105.177803	154145.203125
105.188004	13775.450195
105.194298	11080.389648
134.060104	183333.59375
140.007202	8331.709961
152.070908	20115.970703
161.130798	10382.650391
161.773697	9606.950195
161.787903	29497.470703
162.054993	1831173.0
162.331894	24326.580078
163.148499	33281.871094
173.516098	10092.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113235
PEPMASS=180.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113235
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113235
SCANS=310
51.0233	10317.330078
66.196404	8158.470215
67.446098	8168.149902
77.038803	34350.648438
90.097603	7852.629883
90.921303	7317.350098
104.876404	11116.620117
104.8936	191623.203125
104.904503	15910.44043
105.033401	10190730.0
105.165398	8339.669922
105.169197	36193.839844
105.178299	153826.203125
105.188004	8148.930176
134.060104	205819.0
139.682205	7757.27002
152.070694	19031.849609
152.293793	7600.319824
161.786804	25102.339844
162.055099	2030946.0
162.332397	24513.140625
163.148407	36501.421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113237
PEPMASS=180.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113237
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113237
SCANS=311
58.175098	7769.509766
67.1241	9040.719727
77.038498	28672.519531
87.093002	8964.790039
104.026901	8779.639648
104.734001	10481.919922
104.870598	10878.459961
104.879204	9115.400391
104.893402	175812.40625
104.903397	9534.639648
104.910301	15630.469727
105.033096	9276979.0
105.159897	26112.660156
105.168503	25814.050781
105.178001	164589.203125
105.192902	15529.44043
105.333801	9153.049805
134.059692	199223.203125
152.070694	18833.630859
153.441605	8406.540039
161.787292	24835.349609
162.054703	1865830.0
162.317398	12856.480469
162.331497	18278.509766
163.147705	31607.390625
165.630493	8822.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113238
PEPMASS=180.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113238
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113238
SCANS=312
77.038597	25279.029297
104.884499	15922.639648
104.893898	199917.296875
104.912697	9539.120117
105.033203	8639721.0
105.158096	9597.129883
105.168701	33254.511719
105.177399	177223.203125
134.059799	177525.0
152.071304	12919.089844
161.788101	30545.130859
162.054794	1688865.0
162.317001	9908.320312
162.331299	25613.070312
163.147797	29171.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113239
PEPMASS=180.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113239
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113239
SCANS=313
52.437901	8978.049805
54.633801	8806.740234
67.217201	8213.299805
72.602402	8065.299805
77.038803	13811.44043
77.258598	7831.850098
97.856598	9492.549805
104.876999	12449.820312
104.885201	21130.689453
104.893898	103869.296875
104.905197	14387.150391
105.033203	4948915.0
105.164803	25449.890625
105.168297	23825.419922
105.177399	86221.179688
105.185501	12406.019531
106.681099	8909.129883
109.041603	8310.910156
132.632507	9770.349609
134.059799	108753.101562
161.786407	9880.639648
162.054703	1024315.0
162.329498	13053.320312
163.147903	38842.839844
173.496994	9211.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113241
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113241
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113241
SCANS=314
50.581799	460250.8125
51.363998	482367.5
64.394897	585709.6875
111.626801	551152.8125
135.043793	3854656.0
139.038803	3816235.0
143.356293	516605.5
147.742294	588539.8125
152.070496	132529600.0
152.0858	5013543.0
152.092194	4077565.0
163.039307	1782102.0
173.496704	711027.3125
180.065796	781317.3125
181.049393	288443200.0
181.078094	8035049.0
203.906097	696126.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113242
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113242
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113242
SCANS=315
54.217201	558711.375
58.249298	544988.625
75.013199	520939.0
76.790802	628158.0
131.073898	555110.125
135.043793	3301788.0
139.038803	3808020.0
152.070404	139530896.0
152.085693	6137432.0
152.091705	4316695.0
152.890503	548820.0
163.039398	1909025.0
173.475906	996274.375
180.066193	723228.6875
181.049301	300687104.0
181.069397	9735859.0
181.077698	7711963.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113243
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113243
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113243
SCANS=316
56.772999	623546.625
59.388401	747297.3125
64.838997	640494.8125
90.570297	706867.625
120.572304	702699.8125
135.0439	3803017.0
139.038696	4115858.0
142.9991	627515.1875
152.070404	143264896.0
152.0858	5373264.0
152.092194	4163585.0
159.952698	683621.125
163.039398	1735746.0
168.740204	736904.875
180.064407	756338.8125
181.049393	319458592.0
181.078094	8743610.0
182.713196	741317.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113245
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113245
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113245
SCANS=317
53.359699	769722.875
135.043701	4287607.0
139.038803	4620905.0
152.070297	139603600.0
152.085693	4962836.0
152.091995	3948856.0
163.039505	1418302.0
180.065399	661459.125
181.049301	310639488.0
181.077896	8193951.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113246
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113246
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113246
SCANS=318
75.350998	548966.375
135.044296	1384255.0
139.038696	2267550.0
152.070404	75805776.0
152.085907	3054330.0
152.091705	2470505.0
158.642105	594725.125
181.049393	169114000.0
181.077896	4387542.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113247
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113247
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113247
SCANS=319
52.7463	479830.6875
57.220501	483367.1875
61.088699	493578.6875
65.0383	7277598.0
79.054001	8217298.0
79.059502	773365.5
81.033096	1568955.0
82.6763	433009.59375
89.0382	2252324.0
91.053902	3461562.0
93.033302	4755751.0
95.048897	4936244.0
105.044403	3306717.0
106.064903	9556726.0
107.048798	46669440.0
107.057999	2950453.0
107.061501	1785542.0
109.028099	4249305.0
111.0438	30108000.0
111.053398	1747252.0
117.033699	1212619.0
118.633003	446944.90625
119.049004	936592.1875
123.0438	1748419.0
134.059799	10704660.0
135.043793	42430560.0
135.061905	1422622.0
137.059998	608295.125
138.792496	494391.5
139.038803	34710072.0
139.0522	1279559.0
152.070404	90987208.0
152.0858	2814456.0
152.092194	2921973.0
158.413193	471747.1875
163.038895	6438866.0
178.056595	497284.3125
181.049393	37267040.0
198.076096	12235420.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113248
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113248
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113248
SCANS=320
51.315701	303843.40625
59.877701	327449.09375
65.0383	8413999.0
65.042603	1100175.0
70.328697	359849.09375
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81.033203	1515477.0
81.038101	551470.3125
89.0382	2403799.0
91.053902	3713673.0
93.033302	4011082.0
95.048798	4609242.0
95.056099	501549.40625
96.622101	351145.1875
105.044502	2905956.0
106.064796	9363484.0
106.0737	611823.625
107.048798	50396920.0
107.057999	3363245.0
107.061699	1759034.0
109.028099	4290140.0
111.0438	33691520.0
111.053299	2163587.0
111.057404	1353092.0
117.033699	693459.375
119.0494	838361.5
119.366501	371785.09375
123.0438	2157142.0
125.060402	495325.8125
134.059799	11455200.0
135.043793	44800712.0
135.056793	2059298.0
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137.060501	668468.375
138.731598	358118.8125
139.038803	37393760.0
139.052094	1635997.0
139.057098	1184213.0
152.070404	92942464.0
152.0858	3682426.0
152.091797	2706067.0
163.038803	6315037.0
173.495895	822538.6875
181.049393	34433368.0
181.069305	1221980.0
198.076004	11562380.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113250
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113250
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113250
SCANS=321
59.266701	441180.59375
65.0383	9156823.0
65.042603	1080080.0
71.306999	561937.875
77.038399	693397.875
79.053902	11697150.0
79.059601	854015.625
81.033096	2240243.0
89.0383	2820709.0
91.053902	4321528.0
93.033203	4010522.0
95.048798	5710441.0
96.188599	431496.5
99.1381	438678.3125
105.044403	4130646.0
106.064796	10563470.0
107.048798	54545380.0
107.057899	3313997.0
107.061401	1780177.0
109.028	3828358.0
111.043701	34190200.0
111.053299	1999016.0
117.0336	1187866.0
119.049202	1121095.0
123.043602	2087082.0
134.059799	12741210.0
134.071793	716782.625
135.043793	47332448.0
135.056702	1867649.0
135.061905	1589403.0
137.059906	944966.1875
139.038696	41614860.0
139.051895	1683066.0
139.057098	1174909.0
145.038895	614807.375
152.070404	103895000.0
152.085693	3528601.0
152.091995	3100584.0
153.054703	667717.875
163.038803	7911752.0
181.049301	41101392.0
198.076004	11929480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113251
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113251
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113251
SCANS=322
65.0383	11050410.0
65.042603	1532597.0
73.113503	424908.5
79.053902	11862450.0
79.059402	1296821.0
81.033203	2091688.0
89.0382	3130468.0
91.053802	5176566.0
93.033096	5287912.0
95.048798	6104238.0
105.044403	3954159.0
106.064697	11290290.0
106.073303	771497.875
107.048698	57089400.0
107.0578	3731109.0
107.0616	1985185.0
109.028	4557949.0
111.043701	33083430.0
111.0532	1886184.0
117.032997	1360588.0
119.0494	881565.3125
123.043701	2381699.0
125.060097	474502.40625
134.059799	14824390.0
134.072098	538883.875
135.043701	47227608.0
135.056595	2025008.0
135.061798	1490032.0
137.059601	1350288.0
139.038696	46827072.0
139.052002	2087666.0
146.897507	431420.6875
152.070297	119349000.0
152.085602	4574803.0
152.091797	3440588.0
163.038696	8658183.0
181.049301	52804280.0
181.077805	1404483.0
189.158905	442057.90625
198.075897	15776710.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113252
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113252
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113252
SCANS=323
60.0896	400891.8125
65.0383	8257968.0
65.816101	414767.3125
71.608398	421013.40625
77.038696	742558.125
79.054001	11714570.0
79.059601	1185895.0
81.033302	2097382.0
89.0382	2269612.0
91.053902	4348785.0
93.033203	5362911.0
95.048798	5701108.0
105.044403	3541692.0
106.064796	12895210.0
106.0737	767579.625
107.048798	57957000.0
107.057999	3721446.0
107.061501	2041106.0
109.028099	4689615.0
111.0438	36838480.0
111.053398	2484673.0
117.033302	1421509.0
119.049301	1112383.0
123.0438	2688771.0
134.059906	12976930.0
135.043793	49432600.0
135.056793	2347576.0
135.0616	1578919.0
137.060394	788795.625
139.038803	44220088.0
139.0522	1903341.0
139.057098	1382953.0
152.070404	104130304.0
152.085693	4068300.0
152.091995	3044771.0
163.038895	8245340.0
173.497696	820927.0
181.049393	40385140.0
198.076004	12451490.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113254
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113254
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113254
SCANS=324
53.863701	3670.25
65.038498	114889.703125
77.038597	12663.080078
79.0494	6419.580078
79.0541	115694.5
81.033401	20539.400391
82.315697	3787.02002
86.195999	3993.209961
89.038399	23406.859375
90.753197	3530.439941
90.931297	3777.600098
90.941902	4502.939941
91.054199	78373.539062
93.033401	52660.820312
95.049004	43042.929688
105.044899	31224.869141
106.065102	106681.796875
106.905998	11670.629883
107.049103	510424.3125
107.197601	13038.099609
109.028297	37631.160156
110.891899	5717.990234
111.043999	278438.40625
111.200302	5414.959961
117.033699	10415.120117
119.049202	5658.459961
123.044197	14249.419922
134.059998	111503.703125
134.839798	6904.839844
135.044006	348350.90625
135.253403	6722.839844
137.060196	8944.709961
137.202606	4113.25
138.826294	6496.509766
139.038895	347990.6875
139.257904	4585.799805
146.074707	3963.77002
151.827606	13354.280273
152.070602	675146.875
152.322296	13277.379883
163.039093	53028.660156
181.049393	136537.703125
198.075897	25881.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113255
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113255
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113255
SCANS=325
60.7159	4081.949951
63.858299	4452.109863
65.0383	111266.601562
72.803299	4228.580078
76.468002	3822.080078
77.0383	10393.360352
78.052696	3987.199951
79.049202	7141.220215
79.053802	110974.0
81.033096	19024.810547
89.0382	25130.130859
90.525597	4146.620117
91.053902	69769.328125
93.033096	49047.019531
95.048698	48627.128906
105.044502	23579.300781
105.9217	4631.339844
106.064796	101352.398438
106.904297	6981.0
107.048798	481099.09375
107.197304	7261.040039
109.028099	35892.019531
110.8909	4458.069824
111.043701	276425.8125
117.033401	11167.719727
119.049004	7627.399902
123.043701	21603.550781
134.059799	96138.179688
134.839096	6721.600098
135.043793	336308.3125
137.059296	9515.240234
138.824493	5457.600098
139.038696	322207.5
151.8255	10382.959961
152.070404	635368.6875
152.310104	5632.25
152.321594	5505.680176
163.038803	48313.460938
181.049301	133874.09375
192.086304	4129.129883
198.075699	20872.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113256
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113256
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113256
SCANS=326
65.038498	117294.898438
73.244499	4934.430176
74.252998	4289.540039
77.038498	10667.990234
79.0494	7271.220215
79.0541	102997.703125
79.896599	4898.819824
81.033401	22163.929688
89.038498	25223.839844
91.0541	78671.320312
93.033401	54701.53125
95.049004	57676.25
105.044601	24230.289062
106.065102	98264.882812
106.904297	6080.850098
107.049103	459746.8125
107.198097	7375.620117
109.028297	39638.039062
111.043999	275383.6875
117.033203	5290.859863
119.048897	10697.290039
123.044098	19882.800781
134.059906	105308.5
135.044006	337834.3125
137.059296	8810.360352
139.038895	314788.5
151.825195	7776.689941
152.070602	668813.1875
152.323105	5886.759766
163.0392	53711.160156
181.0495	136862.203125
198.075897	18087.119141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113258
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113258
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113258
SCANS=327
54.893299	4143.120117
56.292	3371.340088
65.034698	6598.27002
65.038399	109310.5
68.951599	3369.580078
77.038399	7922.52002
79.049202	7128.350098
79.054001	107906.796875
81.033302	20980.580078
89.038399	23732.140625
91.0541	76649.203125
93.033302	48132.640625
95.048897	49400.738281
105.044502	24116.619141
106.065002	85326.476562
106.904701	7098.120117
107.049004	470123.1875
107.196899	5887.459961
109.028198	36502.609375
110.891098	4204.850098
111.0439	291235.09375
117.033501	9057.179688
119.048798	7453.430176
123.043999	19173.140625
134.059906	99683.070312
134.071503	5153.459961
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135.043793	339089.09375
137.059494	10654.419922
138.825195	4298.100098
139.038803	316269.40625
151.826401	7671.240234
152.070496	639991.8125
163.039001	46635.371094
181.031006	6157.200195
181.049301	123288.796875
198.075897	20644.939453
202.716904	3770.889893
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113259
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113259
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113259
SCANS=328
50.056801	3649.560059
67.004204	3526.330078
91.054199	7373.609863
92.627502	3461.25
93.567596	3828.409912
135.043793	12974.469727
139.039093	13218.839844
152.070404	372546.8125
181.049393	745011.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113260
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113260
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113260
SCANS=329
68.920502	3335.52002
86.931702	3200.909912
91.054298	10728.509766
106.065498	3776.070068
135.044205	9899.94043
139.038696	10697.179688
152.070602	360948.59375
152.326401	4529.72998
163.039505	4489.029785
172.847504	3903.209961
180.729294	4291.310059
181.0495	760082.5
181.100403	11599.580078
181.380707	4423.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113262
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113262
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113262
SCANS=330
91.054199	11212.910156
98.860199	3873.120117
128.111206	3343.360107
135.0439	11393.429688
135.848404	3219.889893
139.038895	9265.200195
151.827194	6777.620117
152.070602	305007.8125
163.039398	5628.509766
180.733902	10607.780273
181.0495	675607.5
181.100998	10699.360352
181.375397	8943.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113263
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113263
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113263
SCANS=331
51.8335	3661.929932
53.905701	4355.450195
59.1665	3317.52002
62.348999	3582.810059
91.0541	10234.30957
109.733902	4168.589844
117.520203	3266.699951
135.0439	9228.110352
139.039093	14181.730469
141.394608	3778.070068
152.070602	328900.09375
163.038803	6424.720215
180.727493	4418.939941
181.049393	683155.3125
181.100204	10502.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113265
PEPMASS=198.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levodopa - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113265
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113265
SCANS=332
69.776703	3783.800049
71.315002	3628.25
91.054298	8769.580078
135.043594	10114.05957
136.936996	3434.820068
139.039093	17993.029297
150.699707	3670.0
152.070602	299394.1875
163.038406	7305.100098
173.263107	3813.76001
173.4991	5113.569824
180.729706	3935.709961
181.049393	506517.59375
181.099106	8051.379883
181.377396	4956.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113267
PEPMASS=209.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1C(COC1=O)Cc2cncn2C
INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113267
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113267
SCANS=333
68.0494	70027.882812
68.0532	21917.560547
80.049202	96028.679688
81.045502	26135.130859
81.069801	31135.009766
82.064796	25922.009766
83.049004	34002.558594
83.060303	71111.132812
93.644302	25741.169922
94.064796	377321.59375
95.059998	8011630.0
95.067596	648937.5
95.071098	336188.09375
95.084999	126818.296875
96.068199	483437.90625
96.080101	30391.019531
97.075699	421618.8125
105.069397	140810.203125
107.060699	37278.339844
107.072601	135334.0
108.080597	71891.976562
109.075699	988564.3125
109.085297	63202.019531
113.058998	97296.703125
120.081497	48940.128906
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122.0839	526935.1875
122.0961	2719198.0
122.107101	165689.296875
122.111397	92294.453125
123.091599	146315.296875
132.080505	441745.90625
133.075806	376878.8125
134.083603	387446.40625
134.096405	58679.761719
135.0914	1408953.0
136.111801	759920.875
136.125	36153.949219
138.127502	97236.703125
139.086395	108502.0
146.096298	151758.0
147.091293	302449.8125
148.099197	512060.40625
149.070908	62199.019531
149.107498	102801.5
150.091507	61029.089844
151.122803	933000.625
153.065903	59829.699219
153.101898	79701.367188
161.107193	609877.1875
162.078506	114467.203125
162.115799	115477.5
163.122803	36785168.0
163.139496	1368625.0
163.146393	1160769.0
164.106293	46836.210938
165.138504	357745.59375
168.101807	417949.59375
173.107498	179212.09375
176.095505	48213.0
179.117905	163704.796875
180.089798	73735.773438
181.096893	265467.5
181.133408	1448953.0
182.117493	360144.5
191.117706	5084067.0
191.138596	175538.703125
191.148193	139854.0
192.9478	31977.769531
209.128403	81065992.0
209.163696	2016863.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113268
PEPMASS=209.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1C(COC1=O)Cc2cncn2C
INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113268
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113268
SCANS=334
58.726601	3738864.0
59.720402	4039354.0
69.591003	4181104.0
94.065102	5763508.0
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96.067902	5768753.0
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109.075798	17192370.0
118.025002	3837291.0
121.0756	67368304.0
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132.080505	5116001.0
133.075897	10362500.0
134.083603	11013390.0
135.0914	33639272.0
136.111801	14738360.0
144.067703	3999669.0
145.806503	3868048.0
146.097305	4720079.0
148.099197	11619900.0
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162.080307	4270755.0
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179.117706	4859694.0
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182.118195	10064580.0
191.117599	117359000.0
206.808197	4394153.0
209.128403	605293824.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113270
PEPMASS=209.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1C(COC1=O)Cc2cncn2C
INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113270
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113270
SCANS=335
54.748001	5086997.0
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182.117096	6928419.0
191.117798	108784096.0
209.128494	496403584.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113271
PEPMASS=209.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1C(COC1=O)Cc2cncn2C
INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113271
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113271
SCANS=336
59.196701	4575682.0
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148.100098	8530094.0
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161.1073	15047220.0
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181.097794	5742632.0
181.133102	18785480.0
191.117798	70999136.0
209.128494	332889792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113272
PEPMASS=209.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1C(COC1=O)Cc2cncn2C
INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113272
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113272
SCANS=337
83.244202	2532237.0
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148.099899	5208175.0
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181.133301	14437420.0
191.117706	42053552.0
209.128601	165764304.0
217.006805	3042086.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113274
PEPMASS=209.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1C(COC1=O)Cc2cncn2C
INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113274
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113274
SCANS=338
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209.128403	1920797056.0
209.162903	50078900.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113275
PEPMASS=209.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1C(COC1=O)Cc2cncn2C
INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113275
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113275
SCANS=339
54.033699	18519120.0
55.041698	10918980.0
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56.0495	6104760.0
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135.0914	45652240.0
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149.070007	5861892.0
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182.117493	7501788.0
191.118607	23002850.0
194.292892	4481183.0
209.128403	2510341888.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113276
PEPMASS=209.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1C(COC1=O)Cc2cncn2C
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INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
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SUBMITUSER=mwang87
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219.582993	5486996.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113277
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113277
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113277
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006113278
PEPMASS=209.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113278
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006113280
PEPMASS=209.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113280
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113280
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006113281
PEPMASS=209.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1C(COC1=O)Cc2cncn2C
INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113281
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113281
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006113282
PEPMASS=209.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1C(COC1=O)Cc2cncn2C
INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113282
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113282
SCANS=345
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006113284
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113284
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113284
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006113285
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MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 40.0 eV [M+H]+
PI=PI
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INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113285
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113285
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006113287
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1C(COC1=O)Cc2cncn2C
INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113287
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113287
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006113288
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1C(COC1=O)Cc2cncn2C
INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113288
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113288
SCANS=349
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134.083694	5761991.0
135.0914	17805980.0
136.112	10281980.0
151.123093	8649065.0
161.107101	4985381.0
161.551895	3948652.0
163.122696	414864096.0
165.138306	4353200.0
173.515701	5172014.0
181.133102	14882620.0
183.248993	3462148.0
191.117599	54057008.0
209.128296	256475104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113289
PEPMASS=209.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1C(COC1=O)Cc2cncn2C
INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113289
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113289
SCANS=350
59.202202	3779084.0
60.491798	3525552.0
63.9146	3329357.0
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94.065102	6330236.0
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95.060402	131799696.0
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107.073502	3533000.0
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121.076103	47262208.0
122.084	7197800.0
122.096497	35636100.0
123.090897	3655867.0
129.7061	3100768.0
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133.076202	4891255.0
134.083298	6150436.0
135.091705	17780810.0
136.112106	11102230.0
140.645294	3636510.0
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148.100296	6033934.0
151.123001	14394400.0
161.107193	9422888.0
162.850601	3770877.0
163.123093	453036192.0
163.401703	4819783.0
165.139008	4454841.0
181.133499	17242120.0
182.117004	6426244.0
191.118103	57361672.0
209.128693	268596896.0
213.546005	3962680.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113291
PEPMASS=209.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1C(COC1=O)Cc2cncn2C
INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113291
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113291
SCANS=351
60.2547	3308475.0
63.048801	2758411.0
90.818901	2770140.0
93.164497	3871846.0
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109.075798	7244812.0
121.075897	38439420.0
122.084602	6244043.0
122.096298	24940350.0
128.6091	2982536.0
132.080307	4281318.0
134.083893	3965375.0
135.091507	12902130.0
136.112	8031858.0
139.339996	3356481.0
148.099594	5868668.0
151.123093	11525080.0
161.107895	4772721.0
162.849594	4657356.0
163.122894	356305696.0
163.403702	4134774.0
165.137299	3394107.0
173.515503	5694973.0
179.118607	3028839.0
181.133301	13295610.0
182.116394	3654961.0
191.117798	46670860.0
209.128403	210018208.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113292
PEPMASS=209.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pilocarpine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1C(COC1=O)Cc2cncn2C
INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
INCHIAUX=QCHFTSOMWOSFHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113292
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113292
SCANS=352
63.061901	3400969.0
78.627502	3256247.0
81.114799	2787728.0
91.944702	3441895.0
94.065002	4808981.0
95.060204	112235000.0
96.067497	3283165.0
97.075897	6426449.0
109.076103	10995810.0
121.075798	37838072.0
122.084999	6178712.0
122.096298	34295460.0
132.080994	3371967.0
133.076797	4280575.0
135.091705	13407450.0
136.112106	8962309.0
147.090302	3409901.0
148.099304	5503639.0
151.123001	12699490.0
161.107193	6837993.0
162.850006	3960163.0
163.122803	395814784.0
163.402893	4514426.0
165.138199	5444361.0
168.101303	5342479.0
181.133499	17939640.0
191.117798	53084760.0
196.835693	3388181.0
209.128403	226805600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113294
PEPMASS=218.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113294
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113294
SCANS=353
70.064903	104686400.0
70.069702	11839610.0
74.3405	1591153.0
75.026901	4568852.0
85.398399	1556228.0
91.591698	1684181.0
94.785103	1566687.0
99.134804	1600353.0
116.070198	457632992.0
116.080498	27356520.0
116.084702	15879470.0
145.332703	1686427.0
148.144302	1568602.0
172.078903	507921504.0
172.105392	13792800.0
173.496506	9156175.0
200.073898	191023104.0
200.097107	5934656.0
202.113403	1664159.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113295
PEPMASS=218.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113295
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113295
SCANS=354
59.256302	2530260.0
63.9174	2741100.0
70.064903	122266000.0
70.069801	13238460.0
73.148804	2539805.0
75.026802	4505963.0
90.7342	2653215.0
96.894203	2521621.0
116.070297	547975296.0
116.080597	31557410.0
116.084503	18120070.0
148.022507	2672670.0
159.657303	2390027.0
168.634995	3118405.0
172.078903	635831104.0
172.105301	17285340.0
193.199097	2426759.0
200.073898	236556400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113297
PEPMASS=218.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113297
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113297
SCANS=355
61.013401	2484153.0
70.064796	112669000.0
70.069603	11319240.0
75.026901	6424575.0
82.327698	2480908.0
97.843201	2291178.0
106.043198	3247536.0
116.070198	482658912.0
116.080597	27097060.0
116.084503	16740240.0
134.424103	2650455.0
172.078796	531324096.0
172.105301	14502590.0
173.475494	11820070.0
200.073898	215758896.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113299
PEPMASS=218.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113299
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113299
SCANS=356
70.064903	54447752.0
70.069603	6926850.0
85.386803	2104880.0
116.070198	258538496.0
116.080597	15265250.0
116.084602	8632792.0
148.648193	2168016.0
172.078903	276044416.0
172.105301	7412904.0
173.476303	12435640.0
200.073898	107406600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113301
PEPMASS=218.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113301
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113301
SCANS=357
70.064796	11558780.0
85.9179	977192.8125
116.070297	64939272.0
116.080597	3989005.0
172.078903	70896072.0
200.073898	23998070.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113302
PEPMASS=218.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113302
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113302
SCANS=358
70.059998	15321760.0
70.064796	464479392.0
70.069603	55772472.0
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74.272697	2366781.0
75.026001	235080400.0
75.031403	25325320.0
75.033897	7030711.0
88.311096	2319516.0
103.021004	7625158.0
113.032799	2266364.0
116.070198	384779712.0
116.080498	23087910.0
116.084702	13075750.0
156.5923	2047959.0
172.078903	112711104.0
173.499802	4968167.0
184.730301	2491077.0
200.073898	14403540.0
218.084595	129541104.0
218.109406	4087670.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113304
PEPMASS=218.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113304
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113304
SCANS=359
50.457699	2263454.0
52.596901	2273670.0
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75.026001	260644608.0
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172.078903	141236000.0
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200.073898	16977100.0
218.084702	162170800.0
222.6875	2482599.0
227.816193	2550979.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113305
PEPMASS=218.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113305
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113305
SCANS=360
61.412102	2734606.0
61.8032	2744099.0
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71.483002	2576575.0
75.026001	239149200.0
75.031403	24844710.0
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76.9786	2521149.0
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103.021599	4751263.0
116.070198	409636096.0
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154.364594	2554091.0
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175.809402	2827648.0
200.073898	16828770.0
218.084595	149782096.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113307
PEPMASS=218.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113307
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113307
SCANS=361
50.096199	3097602.0
61.016399	3064212.0
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70.0718	17356640.0
75.026001	221410400.0
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103.021004	6685079.0
116.070198	401688992.0
116.084503	14284890.0
126.463699	2464990.0
161.507599	3339610.0
172.078796	118033904.0
173.473602	7892254.0
189.409302	2876900.0
189.762497	2494116.0
200.073898	15610630.0
218.084595	154956496.0
224.419998	2989894.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113308
PEPMASS=218.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113308
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113308
SCANS=362
70.059998	11662040.0
70.064796	335236192.0
70.069702	41183192.0
70.071899	11113120.0
75.026001	166029600.0
75.031403	18119570.0
98.300003	2358365.0
103.021301	6294730.0
103.635803	2266626.0
109.986198	2655864.0
114.054703	3242735.0
116.070198	290747296.0
116.080597	17398250.0
116.084503	7758966.0
172.078903	96602336.0
178.4608	2774767.0
200.0737	11937860.0
218.084595	109500800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113310
PEPMASS=218.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113310
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113310
SCANS=363
57.800201	111119.398438
57.912102	115198.296875
70.064796	29813340.0
75.026001	14411780.0
78.520203	128552.703125
79.2342	105721.796875
83.274696	115212.0
103.021004	188511.296875
116.070297	19234790.0
136.679901	115193.0
172.078796	2490869.0
200.073593	145019.40625
218.084595	1420168.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113311
PEPMASS=218.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113311
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113311
SCANS=364
56.990501	105881.398438
57.914299	114191.0
62.628799	115662.398438
70.064796	33439490.0
73.748199	105212.101562
75.026001	15855430.0
75.5261	107409.703125
94.345497	113273.796875
98.651299	99738.34375
102.631401	98602.59375
103.563004	98789.78125
116.070198	16831780.0
118.209801	95741.039062
134.552094	104621.601562
152.276505	124311.796875
163.750397	118509.296875
172.078598	2073290.0
173.496399	121791.203125
200.073395	197455.59375
218.084305	987502.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113312
PEPMASS=218.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113312
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113312
SCANS=365
54.888802	142147.09375
55.517601	138922.296875
70.064796	30624840.0
75.026001	13262790.0
83.4786	140290.296875
90.5382	167371.59375
116.070297	13786340.0
172.078796	1809561.0
173.968094	176873.296875
201.876495	178512.59375
218.084198	904406.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113314
PEPMASS=218.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113314
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113314
SCANS=366
52.9296	117775.0
56.195099	120952.398438
67.987297	130249.101562
69.988098	128092.5
70.064903	32530490.0
75.0261	16132200.0
79.593102	123162.398438
84.773102	145758.59375
106.677902	134568.59375
115.990997	137471.203125
116.070396	21237790.0
162.977295	125046.5
172.078903	2688555.0
183.700897	124802.796875
200.074493	188571.796875
218.084702	1527442.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113315
PEPMASS=218.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113315
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113315
SCANS=367
57.966099	110450.203125
70.064903	23694880.0
74.496696	106871.898438
75.0261	11131550.0
103.020699	118999.398438
116.070396	13957210.0
120.867798	99421.492188
172.078995	1770251.0
173.499496	135007.296875
200.073898	156395.90625
218.084702	1015164.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113317
PEPMASS=218.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113317
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113317
SCANS=368
62.9893	117672.203125
69.988098	145111.796875
70.064903	9691853.0
70.144402	149546.90625
74.6548	128995.898438
75.026802	195985.5
94.667503	106065.5
97.046997	110928.796875
115.905899	453556.90625
116.070297	30333150.0
116.232002	133364.203125
116.2407	387109.5
171.781693	304341.3125
172.078903	27057100.0
172.385406	254969.09375
173.501694	215578.796875
199.703903	158599.296875
200.074097	9706262.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113318
PEPMASS=218.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113318
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113318
SCANS=369
56.6395	116589.101562
69.988403	168015.90625
70.065102	10064050.0
70.1436	148362.0
75.026703	212700.59375
78.509697	120553.0
115.906998	415651.3125
116.070503	30084650.0
116.229698	258005.59375
133.425095	133428.796875
150.372894	136643.40625
171.783997	265084.8125
172.078995	27540610.0
172.367599	197732.59375
172.381607	209890.796875
173.514801	183727.203125
178.382904	140807.09375
200.074097	10314510.0
220.553696	144579.90625
227.917892	130925.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113320
PEPMASS=218.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113320
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113320
SCANS=370
56.330101	121433.203125
63.406101	109175.398438
69.989403	238405.0
70.065102	8933544.0
70.138802	141319.796875
70.1427	171169.0
75.026398	151131.796875
94.820999	127992.5
115.909302	576180.625
116.070503	27029440.0
116.227097	269585.09375
116.237198	397188.0
138.685501	138418.203125
140.527496	117429.898438
167.699905	134923.59375
171.788193	379874.5
172.078995	25416640.0
172.379395	274123.8125
200.074005	9065447.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113321
PEPMASS=218.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113321
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113321
SCANS=371
61.755501	91956.609375
69.988701	99023.710938
70.065201	6495314.0
70.143501	129656.898438
74.380096	92200.148438
75.026604	129739.398438
115.899399	174161.296875
115.908096	350456.3125
116.070602	22272760.0
116.238297	255601.703125
128.458801	97277.34375
171.785995	264838.3125
172.079102	20006770.0
172.367203	128679.796875
172.382004	196828.203125
181.091293	112725.898438
199.704498	110374.601562
200.074203	7155282.0
225.684998	88559.226562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113323
PEPMASS=218.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Captopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113323
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113323
SCANS=372
64.345398	7880.839844
67.506401	7614.0
69.8265	7950.160156
69.988403	44345.921875
70.065102	2763536.0
70.139603	19824.279297
70.1446	32961.988281
75.026901	41031.058594
87.241302	8261.5
115.895203	18745.5
115.907303	100003.0
116.070503	7566150.0
116.223099	12411.080078
116.2397	67274.023438
154.965393	8878.450195
171.765396	13534.80957
171.7845	73098.328125
171.846497	8778.290039
172.078903	7176297.0
172.384705	54912.800781
172.709396	13538.94043
184.096405	20126.240234
199.704697	21168.189453
200.074005	2311044.0
200.454895	14835.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113324
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113324
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113324
SCANS=373
65.039398	431815.0
74.096703	182053.59375
75.151398	174073.59375
78.5839	82657.476562
92.050201	443146.59375
100.111801	1450952.0
107.979599	116883.703125
117.139801	160448.5
119.060097	143404.796875
120.044701	5074294.0
162.080307	292671.09375
162.481598	245443.703125
163.086502	624772928.0
163.102997	23660740.0
163.110397	19960570.0
163.695496	203634.40625
173.497696	197293.0
236.176102	124430400.0
237.178894	676108.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113326
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113326
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113326
SCANS=374
65.039299	492897.8125
74.096397	133990.59375
75.170601	200254.09375
92.049896	299682.90625
100.111702	1862408.0
120.044601	6238878.0
162.079193	443616.90625
162.481094	251414.703125
163.086304	741027584.0
163.102997	26758620.0
163.110199	23604900.0
236.175903	132146400.0
237.178604	904342.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113327
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113327
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113327
SCANS=375
65.039101	327443.59375
74.096397	205480.5
84.7033	157590.0
89.047699	140261.59375
92.050301	530025.1875
100.111702	1660157.0
120.044403	5770781.0
162.079895	350003.40625
163.086304	698731584.0
163.102905	27260970.0
163.110199	21553920.0
236.175903	94461136.0
237.178604	1086718.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113328
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113328
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113328
SCANS=376
60.1968	101036.101562
64.823196	93733.546875
65.039398	565920.8125
75.255699	122474.296875
91.041901	103179.898438
92.050201	341432.8125
100.111801	1246053.0
101.779701	108340.203125
120.044601	3958586.0
139.093399	136190.296875
156.967194	144491.59375
162.0802	259271.796875
162.480896	188207.09375
163.086502	528792800.0
163.103104	19347200.0
163.110397	16685530.0
163.697098	174922.90625
236.176193	41910312.0
237.179092	1046764.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113330
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113330
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113330
SCANS=377
65.0392	172883.0
74.096802	93214.351562
82.5942	85613.8125
92.050301	179210.09375
95.785698	80468.109375
100.111801	628789.0
117.139801	97446.4375
120.044502	1635003.0
162.080597	180825.40625
163.086502	248128800.0
163.103195	9434865.0
163.110504	7592274.0
190.857193	103976.703125
236.176407	1085702.0
237.179001	659145.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113331
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113331
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113331
SCANS=378
50.0154	149506.203125
52.018501	116979.203125
63.023201	132694.203125
65.038399	5251981.0
65.042603	512924.59375
67.902802	87523.328125
72.080498	906452.8125
72.085503	219413.296875
74.0961	582199.1875
74.101303	159824.90625
91.042	155650.90625
92.049202	32959840.0
92.056297	2732874.0
92.059601	1169757.0
100.111801	6096906.0
100.120003	445767.6875
110.059799	7834024.0
110.069199	466184.40625
117.138603	403027.59375
119.036201	195088.90625
119.059799	139953.296875
119.662201	159531.203125
120.044098	298797792.0
120.054703	17691000.0
120.059196	9148155.0
120.429901	130613.5
121.047501	170952.796875
162.079895	244951.5
162.480606	228585.796875
163.086395	376349312.0
163.102997	14430020.0
163.110306	11585420.0
163.695999	132402.40625
164.090897	209070.703125
236.175903	92493984.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113333
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113333
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113333
SCANS=379
65.038399	5512088.0
65.042603	620576.0
72.080498	872812.875
74.096199	739244.8125
75.7817	111777.203125
86.097702	132424.796875
86.980598	127693.601562
91.042	208334.203125
92.049202	35523632.0
92.056396	3137547.0
92.059601	1220372.0
100.111702	6615499.0
100.119904	547565.8125
110.0597	9146010.0
110.069199	623617.3125
117.138496	509383.1875
117.146896	152601.203125
120.044098	344200608.0
120.054802	21484190.0
120.059196	10597460.0
162.078598	365566.40625
163.086395	447479808.0
163.102997	18040590.0
163.110199	13985300.0
164.0905	219403.5
235.334396	136101.09375
236.175797	110084896.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113334
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113334
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113334
SCANS=380
50.015499	222254.5
51.0233	190295.203125
53.002602	112643.203125
58.3274	122873.0
63.653599	125311.398438
65.038399	5290549.0
65.042702	547543.125
72.080498	1000367.0
74.0961	695772.375
77.265999	114015.796875
78.877296	118512.0
81.894203	98969.90625
91.041496	123063.601562
92.049202	35591888.0
92.056396	2884573.0
92.059601	1300667.0
100.111801	6633946.0
100.119797	467463.90625
110.059799	7967017.0
110.069199	503176.6875
117.138603	488418.1875
120.044098	339199488.0
120.054802	20068210.0
120.059196	10615410.0
121.047401	166629.09375
162.079697	245849.59375
163.086395	437164896.0
163.103104	16523870.0
163.110199	13673470.0
164.090897	211418.0
173.208206	137589.40625
236.175903	104722000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113335
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113335
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113335
SCANS=381
50.0154	185414.0
52.0187	188618.5
62.0158	149054.0
63.023399	206087.703125
65.038498	5134906.0
65.042801	509367.0
65.333801	120632.0
66.25	126307.296875
72.080704	980617.5
74.096298	638569.375
77.925797	118672.101562
92.049301	33478540.0
92.056602	2848581.0
92.059799	1240989.0
100.1119	6170257.0
100.120102	436251.40625
110.059898	8283050.0
110.069397	550560.375
114.348602	141787.796875
117.138901	405060.8125
119.037201	185274.40625
119.061501	151131.296875
119.662201	206178.0
120.044296	311540096.0
120.055	18691520.0
120.059402	9914907.0
120.429298	141822.703125
162.080307	278372.5
162.481003	234011.90625
163.0867	431912000.0
163.103394	16504870.0
163.110703	13949340.0
163.697495	237126.796875
164.092102	274918.90625
236.1763	115740304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113337
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113337
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113337
SCANS=382
50.015499	160328.40625
51.950699	120013.898438
53.002399	133132.796875
65.038399	4304827.0
65.042702	483992.0
72.080597	728072.125
74.096199	452958.3125
91.330704	111019.203125
92.049202	28666040.0
92.056396	2223009.0
92.059601	1087571.0
100.111801	5323540.0
100.119904	433234.0
110.059799	7460923.0
110.069199	434663.90625
117.138397	339667.40625
120.044098	273112704.0
120.054901	15583640.0
120.059196	8553027.0
121.047401	139591.59375
129.921204	132773.796875
162.079605	251969.40625
162.485199	154650.5
163.086502	345284896.0
163.103104	12769300.0
163.110397	10679310.0
164.091003	232067.296875
236.175995	85203424.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113338
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113338
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113338
SCANS=383
65.0382	8114502.0
90.276604	1858692.0
91.934799	2025059.0
92.049103	57318112.0
100.111801	10443190.0
100.853104	1802985.0
102.077499	1825961.0
104.9114	1865847.0
110.059799	16449100.0
119.872299	5472678.0
120.044098	541366528.0
120.212303	2888709.0
120.221199	4195680.0
135.322296	1613754.0
150.092102	1668102.0
162.815094	6854111.0
163.086502	608347072.0
163.353195	2616730.0
163.366592	3617190.0
197.392899	2128542.0
236.175797	32716950.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113340
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113340
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113340
SCANS=384
55.638802	2296487.0
65.038399	10506980.0
92.0429	3345142.0
92.049202	59716160.0
92.479599	2212233.0
94.818001	2050054.0
100.1119	11718610.0
110.059799	20872070.0
119.8703	3414914.0
120.044098	581127872.0
120.222603	2837131.0
150.060806	1976260.0
162.811096	3102876.0
163.086594	633792192.0
163.369507	3098191.0
173.497604	2455069.0
236.176102	32229450.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113342
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113342
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113342
SCANS=385
50.392101	1992074.0
65.0383	12779370.0
87.736702	2041727.0
92.049103	74006976.0
100.111702	11678730.0
104.4478	2516951.0
105.168297	2034988.0
110.0597	18663330.0
119.870697	4460640.0
119.879898	3167403.0
120.043999	638965824.0
120.212898	3574856.0
162.812195	3640025.0
163.086395	720260992.0
163.354599	3540845.0
173.498993	4273382.0
187.594696	2270673.0
226.816101	2329369.0
236.175797	46587712.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113343
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113343
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113343
SCANS=386
51.7136	2055326.0
65.038399	12816640.0
67.102997	1999280.0
92.049202	66316528.0
97.190697	2035453.0
100.111801	15786660.0
107.591904	2291991.0
110.059799	21016650.0
119.867599	2764015.0
120.044098	649063104.0
130.408096	1997294.0
133.075806	2502913.0
138.930099	1928800.0
162.8078	3296573.0
163.086594	767358976.0
163.374893	1967303.0
168.800201	2433977.0
173.517303	2138774.0
236.175995	44660020.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113345
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113345
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113345
SCANS=387
55.5336	2209975.0
55.9636	1718960.0
65.038498	9647529.0
84.073799	2154055.0
92.049301	61649480.0
100.112	11669820.0
110.059998	17415000.0
119.873001	8700060.0
120.044296	558475712.0
120.221901	9152316.0
162.815002	9600698.0
163.086502	672510400.0
163.350906	2974091.0
163.367294	8939300.0
177.354294	1909765.0
201.905304	2219642.0
236.175797	34800300.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113346
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113346
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113346
SCANS=388
61.0961	9410.519531
65.0392	12973.019531
73.845398	11965.080078
74.096199	11836.049805
78.470497	9132.55957
92.0504	13060.089844
100.112	108721.601562
120.044502	246497.796875
162.078995	19513.900391
162.5065	23203.220703
162.522598	18489.490234
162.803101	60089.511719
163.086395	33928160.0
163.301895	9182.969727
163.307098	7836.890137
163.360596	19324.369141
163.3815	53900.308594
163.653397	19742.689453
163.669495	18241.380859
165.455505	11821.620117
236.175598	1473943.0
237.178497	118345.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113348
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113348
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113348
SCANS=389
60.539501	8755.55957
62.029499	8187.569824
65.039398	11599.969727
68.938202	8073.560059
74.096199	14724.929688
92.050003	14150.969727
100.112099	107904.203125
120.044701	246070.203125
162.079803	15007.790039
162.522293	9545.599609
162.769196	11658.839844
162.792099	19710.310547
162.810303	115390.296875
162.840195	27188.439453
162.873001	13551.389648
162.899597	12222.700195
163.086502	32050330.0
163.308807	11171.040039
163.339798	19907.369141
163.353699	38549.761719
163.373703	78932.960938
163.3992	27826.410156
163.654099	10266.629883
163.667892	13311.209961
191.082001	10764.419922
236.175797	1392597.0
237.179199	104950.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113349
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113349
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113349
SCANS=390
65.039001	13387.379883
74.096298	16476.689453
92.050003	19012.759766
100.112	96432.273438
112.025398	10464.370117
120.044502	195272.40625
162.079803	18237.789062
162.509003	24549.109375
162.783295	46313.109375
162.809494	143641.59375
162.823395	29093.960938
162.852707	25901.470703
162.8806	11668.650391
163.086395	29538660.0
163.300903	11527.019531
163.3284	18174.279297
163.344101	45308.410156
163.373993	119332.101562
163.398895	20922.929688
163.667801	29357.160156
236.175705	448216.3125
237.178802	74115.257812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113351
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113351
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113351
SCANS=391
72.0802	7752.899902
74.096199	15191.839844
79.9478	8031.009766
92.050301	13221.290039
95.949898	10118.370117
100.111801	96151.398438
101.060898	8748.839844
111.087402	9227.209961
120.044296	169408.796875
162.0793	14236.700195
162.521103	21512.320312
162.7733	12751.570312
162.807999	83638.40625
162.824005	29870.230469
163.086395	26652160.0
163.344696	14188.730469
163.356903	25630.650391
163.374496	40144.089844
163.383301	33255.269531
163.397293	9928.589844
163.655106	14416.759766
199.119293	11146.099609
222.4552	8786.299805
236.175705	221169.40625
237.178894	96635.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113352
PEPMASS=236.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=procainamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCNC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113352
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113352
SCANS=392
61.702599	6678.430176
74.095703	10370.429688
79.430099	8873.450195
100.111801	33488.089844
120.044296	63765.828125
162.507507	14014.389648
162.521301	13246.959961
162.781906	10720.889648
162.811203	62444.75
162.825302	30252.529297
163.086395	12025880.0
163.335495	9681.759766
163.370697	38674.539062
163.380798	15024.490234
163.654694	14192.349609
163.668198	14854.040039
164.089996	20419.779297
199.115997	20984.810547
236.175995	12739.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113353
PEPMASS=245.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=rac-Etomidate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1cncn1C(C)c2ccccc2
INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
INCHIAUX=NPUKDXXFDDZOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113353
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113353
SCANS=393
70.200798	2558728.0
71.367996	2892883.0
95.024101	12007950.0
98.084396	2572765.0
113.034203	28652170.0
122.658997	2957769.0
141.065506	2128545024.0
141.079193	90937904.0
141.084702	62418832.0
149.466599	3297452.0
165.972107	2894106.0
182.071594	2801016.0
182.271301	3162326.0
241.567398	3000102.0
251.305206	2857834.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113355
PEPMASS=245.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=rac-Etomidate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1cncn1C(C)c2ccccc2
INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
INCHIAUX=NPUKDXXFDDZOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113355
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113355
SCANS=394
72.824699	5264433.0
76.618698	3550492.0
95.024101	16554140.0
104.761497	3263579.0
113.034103	35429888.0
141.065506	2144670976.0
141.0793	90450496.0
141.084702	67469296.0
173.495407	8454288.0
251.908798	3630689.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113356
PEPMASS=245.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=rac-Etomidate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1cncn1C(C)c2ccccc2
INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
INCHIAUX=NPUKDXXFDDZOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113356
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113356
SCANS=395
65.356697	3364959.0
78.319	3496719.0
91.384499	3415387.0
95.0242	12450830.0
96.764999	3361744.0
104.294296	3456568.0
113.034203	27346020.0
115.621803	3109340.0
136.971207	3387497.0
141.065506	1870936064.0
141.079193	72889472.0
141.084702	57794940.0
142.923904	3985133.0
157.466995	3576525.0
173.476395	5972120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113358
PEPMASS=245.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=rac-Etomidate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1cncn1C(C)c2ccccc2
INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
INCHIAUX=NPUKDXXFDDZOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113358
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113358
SCANS=396
62.112701	3904138.0
63.677799	3081158.0
64.739899	2889692.0
68.037498	3916380.0
87.7994	3053635.0
94.116302	2896453.0
95.0243	13850520.0
109.680496	3286698.0
113.034203	22742090.0
130.629593	3327464.0
141.065704	1496840960.0
141.079407	58491008.0
141.085098	45978360.0
160.586807	3310921.0
162.356705	3521665.0
162.840302	3138770.0
228.140396	3538242.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113359
PEPMASS=245.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=rac-Etomidate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1cncn1C(C)c2ccccc2
INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
INCHIAUX=NPUKDXXFDDZOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113359
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113359
SCANS=397
63.268902	2196594.0
95.0242	10055890.0
99.127899	2635915.0
113.034302	17519050.0
141.065598	1030857024.0
141.0793	41428360.0
141.084793	31330130.0
141.238693	2277222.0
214.896103	2518088.0
224.253799	2587121.0
247.073593	2564645.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113360
PEPMASS=245.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=rac-Etomidate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1cncn1C(C)c2ccccc2
INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
INCHIAUX=NPUKDXXFDDZOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113360
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113360
SCANS=398
66.766502	2872957.0
67.029198	3269083.0
68.012901	14273970.0
68.016899	4989101.0
68.037399	4562672.0
72.685898	3152031.0
79.0541	37297380.0
79.059799	3668555.0
93.623299	3348494.0
95.023804	183138896.0
95.031197	13839790.0
95.049004	20234820.0
100.2798	2974653.0
103.054001	34066120.0
105.044502	15548320.0
105.069603	469739200.0
105.078499	32863760.0
105.0821	13766240.0
113.034302	1241313024.0
113.044197	76498864.0
113.048203	38985120.0
127.050102	43502380.0
135.076904	3074780.0
141.065704	929628224.0
141.079498	39387940.0
141.0849	28223060.0
173.4758	7485126.0
237.367401	2790467.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113362
PEPMASS=245.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=rac-Etomidate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1cncn1C(C)c2ccccc2
INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
INCHIAUX=NPUKDXXFDDZOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113362
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113362
SCANS=399
67.029099	5497311.0
68.013	8823351.0
68.016602	3330419.0
77.038498	4007303.0
79.053902	40560880.0
79.059502	7937985.0
95.023598	188993904.0
95.031097	14235360.0
95.048798	21678840.0
103.053802	35274380.0
105.044296	11791710.0
105.069504	533334016.0
105.0784	33813380.0
105.081902	20799950.0
113.034203	1345885952.0
113.044098	79219264.0
113.047997	46629648.0
127.049896	49255900.0
141.065506	1017825024.0
141.0793	40493580.0
141.084702	31278600.0
226.085693	3306914.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113364
PEPMASS=245.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=rac-Etomidate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1cncn1C(C)c2ccccc2
INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
INCHIAUX=NPUKDXXFDDZOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113364
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113364
SCANS=400
57.970001	3651124.0
67.028999	7745030.0
68.012802	11118840.0
68.524101	3115848.0
79.053902	36985400.0
86.118698	3937419.0
88.055702	3448723.0
95.023598	180303296.0
95.031097	12965390.0
95.034401	9807804.0
95.048798	23427620.0
102.095398	3437274.0
103.053802	38057060.0
105.044403	12774650.0
105.069504	514385696.0
105.0784	35693632.0
105.082001	18063730.0
113.034203	1357609984.0
113.044098	82977640.0
113.047997	46671392.0
127.049896	46118580.0
141.065506	1052801984.0
141.0793	44930792.0
141.084595	32138290.0
173.477905	5480810.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113366
PEPMASS=245.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=rac-Etomidate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1cncn1C(C)c2ccccc2
INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
INCHIAUX=NPUKDXXFDDZOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113366
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113366
SCANS=401
68.012901	9514763.0
68.037201	5966476.0
79.054001	32801400.0
87.512001	3198489.0
95.023697	187251808.0
95.031097	11961820.0
95.034401	10056900.0
95.048897	22175080.0
103.054001	36160580.0
105.044403	11548050.0
105.069603	481178592.0
105.0784	33133060.0
105.082001	15179610.0
113.034302	1245320960.0
113.044098	72327480.0
113.047997	42711320.0
127.049896	37491312.0
141.065598	879606784.0
141.079407	34253448.0
141.085098	26642220.0
159.954697	3135868.0
168.203201	3083761.0
173.476593	6670364.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113369
PEPMASS=245.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=rac-Etomidate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1cncn1C(C)c2ccccc2
INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
INCHIAUX=NPUKDXXFDDZOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113369
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113369
SCANS=402
53.595901	2956140.0
66.327499	3179868.0
66.676201	3083198.0
68.012901	8541296.0
79.053902	33050930.0
95.023598	190690704.0
95.030998	13859590.0
95.048698	20441840.0
103.053802	33331620.0
105.044296	15090030.0
105.069397	484463808.0
105.0783	30876700.0
105.082001	19232100.0
113.034103	1248263040.0
113.043999	72130120.0
113.047897	43280688.0
115.037804	3642680.0
118.382698	3289047.0
120.596802	4198446.0
127.049896	42086192.0
128.155396	3147594.0
141.065506	886286976.0
141.079193	35545820.0
141.084793	26755410.0
146.249207	3870233.0
250.034195	3773849.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113371
PEPMASS=245.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=rac-Etomidate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1cncn1C(C)c2ccccc2
INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
INCHIAUX=NPUKDXXFDDZOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113371
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113371
SCANS=403
67.0289	50636.71875
67.8311	9825.169922
68.012901	94514.523438
68.0373	20070.449219
77.0382	54200.03125
79.053902	388313.09375
94.898102	12750.700195
95.023697	3687295.0
95.048798	172068.59375
95.152298	12372.280273
103.054001	319737.8125
104.9235	12881.490234
105.044502	80324.101562
105.069603	4464225.0
105.219704	17302.369141
112.872101	30008.390625
113.034203	9168582.0
113.201599	27522.490234
114.038696	16636.929688
115.038101	27831.210938
140.838898	20410.640625
141.065598	6809653.0
141.298599	15869.830078
178.735107	10263.240234
244.384598	9165.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113373
PEPMASS=245.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=rac-Etomidate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1cncn1C(C)c2ccccc2
INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
INCHIAUX=NPUKDXXFDDZOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113373
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113373
SCANS=404
51.0229	8848.790039
53.905102	7318.959961
60.624699	9335.269531
67.028801	48564.140625
68.009598	10703.990234
68.012802	110913.0
68.0373	15624.179688
77.038399	73696.203125
79.053902	417131.3125
94.901199	29466.25
95.023697	4137481.0
95.048798	177344.40625
95.142899	17723.990234
95.149803	21156.849609
103.046501	17533.810547
103.054001	335641.90625
104.927101	35678.210938
105.044403	82056.492188
105.069603	4789189.0
105.198997	10447.679688
105.208504	20389.080078
105.216599	23949.210938
112.875504	76757.757812
112.8843	22596.029297
112.8946	13152.639648
113.034203	10480920.0
113.166496	9629.030273
113.1782	11656.040039
113.188698	22175.839844
113.198303	54077.160156
113.206398	17548.320312
114.039001	12073.610352
115.038696	24675.900391
140.832993	13960.5
140.844299	49158.410156
141.065506	7102214.0
141.281403	15197.490234
141.294601	34314.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113375
PEPMASS=245.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=rac-Etomidate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1cncn1C(C)c2ccccc2
INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
INCHIAUX=NPUKDXXFDDZOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113375
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113375
SCANS=405
50.444901	8513.530273
60.928902	7852.049805
61.279301	8122.959961
67.0289	55406.949219
67.982002	9697.719727
68.012901	92164.34375
68.037399	22332.539062
77.038399	60536.199219
79.054001	364455.5
82.696198	8929.509766
82.795799	7427.72998
93.436897	9792.400391
95.023697	4026925.0
95.048897	160814.203125
103.0541	296038.09375
105.044601	80233.59375
105.069702	4635864.0
112.706398	13410.790039
113.034302	10417490.0
113.363403	11342.780273
115.0383	18178.169922
138.315002	9115.620117
141.065598	6209585.0
142.069702	10337.990234
173.500702	12343.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113377
PEPMASS=245.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=rac-Etomidate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1cncn1C(C)c2ccccc2
INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
INCHIAUX=NPUKDXXFDDZOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113377
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113377
SCANS=406
67.028801	49820.550781
68.012802	95093.90625
77.0383	40447.21875
79.053902	392414.3125
95.023598	4560342.0
95.048798	176907.0
103.053902	397036.90625
105.044197	128733.601562
105.069603	5651952.0
106.074097	26285.810547
110.267899	25977.820312
113.034203	12724580.0
129.108398	25736.990234
129.264801	26309.130859
132.387405	27833.179688
141.065506	8547218.0
147.921799	31999.75
173.496506	51516.0
175.0504	33411.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113379
PEPMASS=245.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=rac-Etomidate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1cncn1C(C)c2ccccc2
INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
INCHIAUX=NPUKDXXFDDZOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113379
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113379
SCANS=407
57.840698	38772.5
61.880501	33042.761719
67.028801	42808.679688
68.012901	112686.601562
76.379204	36094.53125
79.053902	468026.90625
89.395599	35320.628906
94.901604	47534.71875
95.023697	4443753.0
95.048897	209578.203125
95.149002	81960.320312
103.054001	393803.8125
104.928299	66191.179688
105.044403	144190.5
105.069702	5381507.0
105.214699	51490.320312
112.8675	72810.203125
112.876999	162558.09375
113.034203	12418850.0
113.182503	35754.671875
113.197098	141126.0
119.748299	36100.75
140.833099	33565.429688
140.8461	115921.398438
141.065506	8583147.0
141.292099	98973.023438
157.890701	33208.921875
214.2108	31897.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113381
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113381
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113381
SCANS=408
91.053902	187898000.0
91.060799	13206920.0
93.069504	271821600.0
93.076698	20735870.0
95.085297	14525720.0
96.080704	11090870.0
113.7817	6203296.0
124.111801	2353733120.0
124.123001	121728304.0
124.127602	81771288.0
125.119499	19191530.0
142.122604	7817704.0
214.159897	12973790.0
242.154495	13667930.0
260.164612	282671104.0
290.175415	223159600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113383
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113383
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113383
SCANS=409
90.259201	9594486.0
91.053902	196952304.0
93.069603	300348192.0
93.076797	18064600.0
95.085503	14471470.0
124.111801	2684545024.0
124.1231	134126704.0
124.127602	91708848.0
125.119598	27844920.0
142.122894	16548250.0
146.675705	9650417.0
173.499496	22110020.0
214.158997	11962530.0
219.266205	10458280.0
242.154999	18306860.0
260.164795	294531296.0
290.175415	221180992.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113385
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113385
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113385
SCANS=410
80.607101	11567630.0
91.053902	200431808.0
93.069603	296376992.0
93.076797	21385280.0
95.085602	20432000.0
105.272202	11588070.0
112.2015	11265840.0
121.468697	10324730.0
124.1119	2431079936.0
124.1231	133761000.0
124.127701	75778768.0
125.120003	17190400.0
173.498306	21185550.0
214.1595	15103350.0
242.155701	28003400.0
260.164886	268629696.0
290.175507	190922304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113387
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113387
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113387
SCANS=411
91.053902	154120992.0
93.069504	246442704.0
95.084999	13219950.0
98.625099	12046890.0
98.811501	9705911.0
124.111801	1935520000.0
124.123001	101314896.0
124.127701	64402408.0
125.120102	15920600.0
135.587799	11254120.0
173.476303	24454720.0
199.525208	12805140.0
214.158707	12241930.0
242.1539	13989480.0
260.137909	15724950.0
260.164612	229991600.0
290.175507	131214200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113389
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113389
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113389
SCANS=412
81.1185	8220474.0
91.053902	105553104.0
93.069603	144589696.0
95.0849	10299580.0
103.666199	8272800.0
123.956001	7840304.0
124.111801	1311817984.0
124.1231	65449432.0
124.127602	45723088.0
125.120102	13208700.0
173.477295	32921500.0
260.164795	157436800.0
290.175415	88495056.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113391
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113391
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113391
SCANS=413
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290.17511	3544933120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113393
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113393
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113393
SCANS=414
57.057098	16982320.0
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285.721802	12395690.0
290.175201	3527900928.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113395
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113395
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113395
SCANS=415
53.2897	10495080.0
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260.164093	34429168.0
290.17569	3515785984.0
291.180908	13439490.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113396
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113396
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113396
SCANS=416
54.928699	10877600.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006113398
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113398
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113398
SCANS=417
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290.175293	2961729024.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113401
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113401
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113401
SCANS=418
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290.843292	168667.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113402
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113402
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113402
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113404
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113404
SCANS=420
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140.106506	1276106.0
141.901703	124537.203125
142.122101	6259932.0
162.802597	118054.5
214.159805	247852.703125
242.152893	110602.203125
260.16449	677379.0
289.533203	677678.3125
289.564514	123163.296875
290.174988	62372560.0
290.8013	140765.09375
290.840393	473527.6875
291.174805	128322.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113406
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113406
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113406
SCANS=421
51.0228	425924.3125
53.038898	94704.796875
55.0541	734041.1875
56.049301	1080794.0
57.057098	1450121.0
58.064899	1000660.0
65.038399	1074963.0
66.982201	385621.90625
67.054001	17271040.0
67.060402	432191.40625
67.128304	335196.3125
67.398804	95223.632812
68.049202	3326704.0
69.07	236982.703125
69.945999	108252.898438
70.064903	4247730.0
74.127602	100147.398438
77.038399	4981012.0
77.129501	115446.0
79.053902	2506373.0
80.049599	245183.0
81.056999	195988.90625
81.069504	420217.0
82.064903	8086118.0
82.164902	148256.0
83.072701	4102849.0
83.084999	135765.5
86.856903	107039.898438
90.940697	520333.09375
91.054001	32229030.0
91.171501	563812.1875
92.826202	139267.203125
92.9524	1837120.0
92.969704	192658.203125
92.975601	133221.5
93.069603	114681000.0
93.167099	195400.09375
93.179802	342641.8125
93.191002	1763967.0
93.320297	202786.0
94.064903	611626.375
94.963997	128662.5
95.048897	11032580.0
95.072701	2322993.0
95.085197	8104008.0
95.173897	166852.296875
95.956703	125357.296875
96.080498	5680599.0
97.088303	379235.0
98.096199	2509598.0
103.054001	8420818.0
103.195198	127972.796875
105.044502	4970283.0
105.069603	166008.296875
107.085297	559240.125
108.080597	596596.625
109.088303	1403946.0
111.080498	140755.09375
118.065201	240372.59375
121.064697	6297598.0
122.096298	827597.875
123.7276	161083.0
123.898102	223271.703125
123.931503	2796387.0
123.9571	361072.8125
123.967201	133083.90625
124.1119	194829600.0
124.261803	220252.296875
124.281799	457691.90625
124.298798	2464558.0
124.313301	158781.203125
124.498299	238133.40625
125.119598	3442721.0
131.049103	133831.203125
140.106796	1418107.0
142.122498	7326663.0
142.351593	104789.398438
143.085297	107293.398438
157.1017	116313.5
202.077393	734.539978
214.159302	268192.09375
231.320694	114694.601562
242.1539	120884.296875
259.15799	124363.703125
260.1651	918098.0
289.531189	614601.375
290.175598	66167368.0
290.845093	493429.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113408
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113408
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113408
SCANS=422
50.0154	110331.203125
51.0228	361602.09375
55.054001	460551.1875
56.049301	775109.875
57.056999	1345935.0
58.064899	835362.8125
62.958698	96924.15625
65.0382	971893.375
67.053902	15638160.0
67.060303	387053.40625
68.049103	2514379.0
69.069504	276352.0
70.064796	3470531.0
77.0382	4693913.0
79.053802	2043615.0
80.0495	308843.90625
81.056801	170511.5
81.069504	401406.8125
82.064697	6455456.0
83.072601	3436096.0
91.053902	28194470.0
92.948196	344609.3125
93.069504	99545344.0
93.195099	223385.90625
94.064697	796291.625
94.071404	159341.296875
95.048698	9602494.0
95.072502	1691992.0
95.085098	6611224.0
96.080399	4804259.0
97.088203	373905.0
98.096001	2290855.0
103.053902	7776209.0
105.044403	4621916.0
105.069702	152826.796875
107.085098	439609.1875
108.080498	516698.09375
109.088203	1222952.0
111.079903	104815.398438
118.064796	282685.6875
121.064499	5497660.0
122.096199	900251.375
123.924797	430605.0
124.111702	169414400.0
124.291901	162816.296875
124.305496	417082.90625
125.119499	2781954.0
140.106506	1359553.0
142.122299	6118194.0
214.158707	302633.3125
260.165009	726440.3125
287.107788	110592.5
290.175293	62997480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113411
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113411
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113411
SCANS=423
91.054001	43168528.0
93.069603	66857512.0
95.085197	2529212.0
96.080299	2357650.0
103.077904	2129555.0
124.1119	448103808.0
125.119598	4161495.0
164.7621	1999664.0
202.810196	1905472.0
260.164795	46977980.0
290.175415	49795832.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113413
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113413
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113413
SCANS=424
91.054001	43877552.0
93.069603	70704760.0
95.085297	3907795.0
96.080101	2841166.0
124.1119	487942592.0
124.3032	1713755.0
125.119499	3364068.0
242.154999	2387598.0
260.164886	47268680.0
276.941986	1939478.0
290.175507	48169180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113415
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113415
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113415
SCANS=425
81.968399	1585502.0
91.054001	63263020.0
93.069603	104052000.0
95.085098	6354772.0
96.080902	1960591.0
123.918602	1826283.0
123.929901	6565810.0
124.111801	711076928.0
124.299896	4727478.0
125.120003	4379025.0
142.122101	3421974.0
203.492599	1962881.0
214.158005	2779002.0
242.153	3367758.0
260.164612	75322360.0
272.161407	2440021.0
290.175293	110794304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113417
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113417
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113417
SCANS=426
75.961197	2228714.0
91.053902	59249820.0
93.069603	93386464.0
95.085503	3601909.0
123.93	6343164.0
123.938698	2697242.0
124.111801	657363776.0
124.266296	2396286.0
124.298599	3682717.0
125.119598	5037471.0
137.985901	2300341.0
191.082199	2866958.0
191.544907	2449977.0
242.154297	4644092.0
260.164795	63798728.0
272.160492	2558012.0
290.17569	80027472.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113418
PEPMASS=290.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atropine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113418
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113418
SCANS=427
74.823601	2370118.0
77.704903	2239474.0
91.048401	3876190.0
91.053902	70281600.0
93.069603	110942896.0
95.085602	5486749.0
96.080597	5149751.0
123.921402	4610567.0
123.931198	10808580.0
124.111801	724039616.0
124.288101	3810509.0
124.298599	8416076.0
125.119698	6488932.0
140.243896	2148668.0
150.235306	2275091.0
214.159103	2611490.0
242.1539	4493629.0
260.164703	72906248.0
290.175415	93723696.0
291.176514	2165238.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113420
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113420
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113420
SCANS=428
95.925499	53111.269531
97.028397	1085502.0
97.036102	214059.703125
103.338203	61077.859375
107.624702	69423.65625
108.733704	57519.371094
119.035301	329547.6875
132.594406	79634.117188
135.055298	95933.703125
136.061905	50272980.0
136.074799	3729958.0
136.080505	1744917.0
137.0457	297462.59375
137.065796	257718.40625
145.829605	80592.0
148.063095	142627.59375
155.742599	83166.429688
162.078003	420547.90625
173.069794	122784.796875
176.057297	465764.3125
176.995193	2722456.0
178.072906	415307.0
178.465805	80149.976562
186.078201	334218.40625
190.072906	1698551.0
204.088699	4767035.0
208.083405	326969.1875
214.073196	3688282.0
214.097794	155753.59375
216.0289	113811.796875
232.083801	14547610.0
232.125	425325.09375
233.089096	221512.40625
250.094604	6841746.0
251.096497	146282.90625
270.039215	321030.3125
284.058807	107722.0
302.06781	127428.796875
312.050995	112696200.0
313.053589	1874901.0
330.062012	757568.3125
331.063202	158314.703125
334.958191	109816.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113422
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113422
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113422
SCANS=429
97.028198	1449880.0
97.196503	155285.203125
98.605598	153285.5
109.571297	177075.90625
112.5961	199624.09375
118.526001	199628.0
119.035896	539566.875
127.092697	200152.90625
136.061707	65890888.0
136.0746	4804411.0
136.080307	2305814.0
137.046402	223555.296875
137.065598	304340.90625
142.814194	238302.40625
153.943207	245913.703125
162.077896	463205.0
173.071106	315475.40625
173.472702	567965.8125
176.058502	595786.125
176.994904	3313451.0
178.073395	487894.90625
190.072693	2188745.0
204.088394	6471824.0
214.072906	5023359.0
232.083405	19798730.0
250.094299	8668679.0
270.04129	447094.6875
312.050507	148638704.0
313.052795	1773870.0
330.062012	1139896.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113424
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113424
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113424
SCANS=430
97.028099	1476840.0
100.696602	254595.0
110.824898	265448.09375
119.0355	860452.375
136.0616	89514440.0
136.074493	6278349.0
136.080093	3006453.0
137.045898	604777.8125
137.065598	386075.8125
148.0634	442522.59375
162.077698	774978.8125
170.842194	360341.09375
173.475006	1399753.0
176.057205	521212.09375
176.994797	4413295.0
178.072403	633232.875
186.410507	350414.90625
190.072296	2992384.0
204.088104	8157251.0
208.084793	522464.90625
214.0728	6546271.0
232.083298	26764340.0
250.094193	13020840.0
270.040314	523979.0
284.056	481422.1875
312.050293	213016304.0
313.052704	2442236.0
328.404694	382633.3125
330.061005	1979292.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113426
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113426
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113426
SCANS=431
97.028603	491521.09375
104.167999	334720.90625
119.0355	437372.40625
136.061493	37289768.0
136.074493	2946175.0
152.111298	364868.09375
173.476105	2618604.0
175.772598	481880.5
176.994995	1564582.0
190.071899	1547308.0
204.088196	3094116.0
214.072601	3016200.0
219.503998	431820.1875
232.083206	10831350.0
250.093903	4938088.0
308.137299	431032.1875
312.049988	87064128.0
312.114105	2173842.0
313.05191	1759242.0
330.061798	919800.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113428
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113428
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113428
SCANS=432
94.658897	112508.101562
99.826202	115049.0
102.806198	104767.796875
109.600502	119650.101562
126.666496	134004.40625
131.6866	166439.796875
136.061493	2425302.0
151.081894	147607.203125
155.771194	172813.296875
172.188995	162517.203125
173.163101	163216.40625
214.074295	243684.703125
214.514801	171887.203125
216.020004	176024.296875
232.083496	628674.125
250.094406	241343.296875
312.05011	5511245.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113430
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113430
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113430
SCANS=433
57.033401	645293.3125
69.033203	4666509.0
77.023804	411476.59375
77.6996	430482.6875
78.801498	391777.3125
91.674202	457712.8125
94.040001	952770.0
97.028198	16323720.0
97.036003	1390046.0
97.2715	426827.1875
98.983902	10838650.0
116.994598	502358.5
119.035103	2581464.0
120.229401	386619.1875
136.061707	231589296.0
136.074493	11002030.0
136.079697	7508773.0
137.000198	519500.5
137.045593	3712549.0
137.065994	896045.8125
148.0616	2322152.0
152.995499	824435.6875
159.066299	1410558.0
162.077499	1764615.0
166.072693	1190624.0
173.501205	681452.6875
176.0569	1448076.0
176.093597	1136788.0
176.994797	8239850.0
178.072403	961801.375
186.077499	1566390.0
187.062103	686974.3125
190.072403	2465059.0
204.088303	4787745.0
214.072601	3169627.0
232.083099	6260237.0
250.093704	1863289.0
312.05011	13064730.0
315.277893	440467.5
330.060608	125829800.0
331.062897	2922025.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113432
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113432
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113432
SCANS=434
52.6427	430709.1875
53.935799	390748.6875
57.033501	619768.3125
61.227699	501028.6875
67.819099	482556.8125
69.033302	6028959.0
69.037903	1061448.0
79.0177	546548.375
90.5252	449672.5
94.040001	1223884.0
97.028198	17206010.0
97.035797	1361819.0
98.983902	11998870.0
98.991898	1007435.0
109.052002	478095.6875
112.050697	661832.5
116.995102	752706.375
119.035004	3073512.0
135.054092	536569.625
136.061707	249878304.0
136.074493	13311930.0
136.079895	8369349.0
137.045807	4419861.0
137.065506	803519.625
148.061707	2157612.0
149.069504	458542.1875
152.9953	971929.8125
159.0672	966932.375
162.078003	1967138.0
162.091599	393717.09375
166.072006	1378047.0
176.056503	1051864.0
176.093903	1212022.0
176.994904	8616162.0
178.072296	1377050.0
186.076996	2109590.0
187.062103	1095451.0
190.072495	1790827.0
204.088303	5960147.0
214.072495	3099942.0
232.083206	7284018.0
250.093796	2043610.0
312.050201	16428390.0
330.060608	140738896.0
331.0625	3206418.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113434
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113434
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113434
SCANS=435
69.033203	4643454.0
94.040398	618493.3125
97.028099	13890790.0
97.035698	990640.0
98.983902	9643750.0
119.035301	1359715.0
136.0616	185414208.0
136.074402	8025940.0
136.079498	6015437.0
137.045502	3501733.0
137.065201	1686269.0
148.061905	1850871.0
149.070297	892807.625
159.066803	995110.375
162.078293	1308607.0
162.877899	618772.6875
176.056107	880155.125
176.093704	1047625.0
176.994598	5660257.0
186.076996	673868.8125
187.062195	1287759.0
190.072693	1924474.0
204.087997	4476875.0
214.072403	2393264.0
232.082703	5130738.0
250.095505	1362803.0
250.230896	571826.8125
312.049988	12268240.0
330.060303	123044200.0
331.061707	2401488.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113436
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113436
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113436
SCANS=436
69.033203	1478254.0
74.076797	401832.1875
78.568298	379306.5
97.028198	6489852.0
98.983803	4026882.0
119.0354	1031168.0
136.061707	91202192.0
136.074493	4094432.0
136.079697	2913182.0
136.937103	365506.8125
137.045593	1836885.0
137.065598	720982.125
148.061707	948018.0
152.995804	501194.3125
153.211197	415894.6875
162.077194	525089.375
163.054306	416850.09375
173.474106	1507661.0
176.057297	564613.375
176.994507	2633202.0
190.073105	618809.875
190.793701	438699.1875
204.087708	1522982.0
214.072601	1116997.0
232.083298	2139678.0
250.093796	611879.375
312.05011	5564596.0
330.060608	49186368.0
331.062408	895486.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113438
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113438
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113438
SCANS=437
69.033096	721357.1875
84.746597	248303.40625
97.028099	1919622.0
98.983902	1279134.0
107.583199	260984.90625
117.910797	259821.203125
119.034798	365046.90625
131.799301	263656.8125
136.0616	28138840.0
136.074402	1232046.0
136.079498	871575.6875
137.0466	547723.3125
138.500702	244078.703125
153.778503	229857.90625
176.056	263775.59375
176.994904	995774.625
178.861694	252133.203125
204.088898	712695.5
214.0737	316860.40625
232.082703	631275.875
238.688797	249005.0
312.049286	1781086.0
330.060394	14653410.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113440
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113440
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113440
SCANS=438
69.033203	64873.511719
70.782898	4403.359863
90.882599	4923.149902
94.039703	22248.039062
97.021797	9915.580078
97.028099	153739.203125
98.977402	7256.810059
98.983902	114448.101562
119.034897	41610.238281
132.539703	5052.470215
136.061493	2407259.0
137.045502	38524.929688
143.179001	4664.859863
148.061295	16171.429688
159.066299	6096.870117
172.062393	4660.589844
176.056198	6309.129883
176.093201	7205.540039
176.994598	38456.851562
178.0737	6880.240234
186.078293	5462.620117
190.072693	5786.75
204.087799	19261.0
214.073196	11696.120117
232.082001	18062.830078
250.093307	5033.470215
312.049805	16138.330078
330.060303	155157.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113442
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113442
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113442
SCANS=439
69.033203	53017.46875
94.039497	18108.349609
97.028099	137877.5
98.9785	6931.75
98.984001	88694.71875
99.029701	7078.419922
119.035202	30421.349609
120.034401	7448.919922
136.0616	2087365.0
136.279205	6471.25
137.045898	34724.851562
148.061401	10201.639648
173.5168	13226.410156
176.994598	24035.449219
204.088394	14248.69043
226.227905	7349.910156
232.083496	16557.900391
239.6922	8337.870117
312.049408	10267.139648
315.0784	6505.390137
330.060211	90323.507812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113444
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113444
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113444
SCANS=440
51.352001	5583.549805
69.033203	52639.929688
74.9394	7097.279785
92.072601	6240.259766
94.039299	14940.75
97.028099	134968.59375
98.983902	92479.546875
116.563599	6508.029785
117.069199	6927.299805
119.034897	31719.529297
120.302803	6225.209961
136.061493	2330767.0
137.045807	28005.470703
137.355392	5682.890137
148.061707	12205.330078
155.320801	5507.279785
161.137497	6287.509766
162.077606	8161.709961
164.396194	6707.180176
174.176605	8051.830078
176.055893	8458.280273
176.092102	8321.650391
176.994705	45697.828125
178.071701	7026.669922
186.077301	8742.269531
190.071594	8622.370117
204.088196	17766.460938
214.072296	7520.52002
232.082596	13757.269531
268.928589	7075.430176
282.110992	6506.930176
312.0495	20292.480469
330.060394	110859.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113446
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113446
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113446
SCANS=441
69.033302	38978.011719
94.039299	10236.070312
97.028198	116627.0
98.983902	77760.023438
108.5634	6801.299805
119.035301	26521.929688
136.0616	2045530.0
136.279999	8630.240234
137.0457	25434.240234
173.498596	8755.879883
176.994995	38801.039062
190.073105	12108.169922
204.088593	14213.019531
214.074005	8649.740234
222.256302	7206.910156
232.083496	9053.290039
238.541595	8184.240234
312.048706	16710.140625
330.060699	95041.023438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113448
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113448
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113448
SCANS=442
55.082802	5777.02002
56.188099	5711.430176
66.545998	4791.560059
69.033096	25960.279297
86.430099	5380.060059
94.039703	9603.280273
97.028099	66623.453125
98.983803	50858.910156
119.035103	21683.349609
135.8508	7708.040039
136.061493	1162662.0
137.045593	18210.769531
176.994598	15258.370117
190.072098	9209.730469
204.087708	12107.900391
214.072601	6050.299805
215.401001	5207.560059
232.082794	8982.349609
314.113708	5227.089844
330.060486	47213.378906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113450
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113450
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113450
SCANS=443
89.216003	1987.589966
97.028198	26845.689453
101.910797	2049.969971
103.811501	1975.319946
104.537697	2288.52002
106.165604	2450.560059
106.493599	2461.73999
108.845001	2220.070068
116.294899	3307.830078
119.0354	6828.799805
135.358307	2937.540039
135.852402	7836.430176
136.0616	948952.8125
136.276993	5682.169922
137.044601	3605.669922
148.061798	5725.810059
157.277695	2982.850098
162.077606	6307.490234
173.5009	4564.390137
176.057007	7540.830078
176.994705	43085.601562
178.0728	6912.910156
180.549194	3368.879883
186.078094	4960.02002
190.055603	3846.830078
190.072495	25479.089844
204.088104	70744.953125
208.083694	3590.830078
212.658493	3233.199951
214.072693	57485.398438
232.083206	198862.703125
238.058502	3388.850098
250.093994	107739.601562
270.039703	5021.310059
274.845886	4114.330078
284.056091	5198.02002
294.535492	5488.089844
294.8703	4604.100098
311.3255	9486.589844
312.050201	1590685.0
312.796997	6147.109863
313.054413	6759.029785
330.06189	15350.269531
330.338593	14978.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113452
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine Cyclophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113452
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113452
SCANS=444
90.417801	4563.879883
91.218002	4303.279785
97.028198	6470.149902
111.652802	5486.629883
115.038803	6278.220215
133.685806	6182.629883
136.061493	525492.625
173.4991	12201.820312
176.993698	21325.130859
190.071198	11888.639648
195.020996	7370.470215
204.088104	37568.429688
214.072495	30154.300781
232.083099	130914.203125
250.093903	67953.078125
311.330109	10743.139648
312.05011	912380.625
330.337494	14702.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113453
PEPMASS=395.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Triamcinolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113453
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113453
SCANS=445
103.028297	288327.09375
128.121506	401742.1875
147.080994	1191807.0
161.097397	592844.3125
175.076096	818977.125
185.096405	3605619.0
187.076294	1227141.0
197.097107	605319.375
223.112106	5785356.0
225.127502	9071380.0
235.113098	1044606.0
237.127502	3933690.0
242.442505	506171.09375
253.124603	857062.0
253.161804	588051.125
255.138397	513332.1875
261.128296	2662027.0
262.134491	774428.8125
263.143799	2473125.0
265.125092	670852.625
265.158203	657646.3125
275.144104	3644836.0
277.12439	1000235.0
279.138794	4525496.0
281.154114	1742854.0
291.139404	1782836.0
293.154205	5159024.0
295.134796	1135726.0
297.151001	1179447.0
303.138885	5278816.0
309.149597	4416149.0
311.1651	7444460.0
321.149506	24487010.0
322.151093	642490.875
327.160309	5524682.0
329.165497	626917.125
339.160187	42797540.0
340.1633	1389515.0
341.157593	2507228.0
345.170807	4995179.0
357.17099	89568728.0
358.1745	3374115.0
359.169189	1526267.0
375.18161	288068288.0
376.184113	5308321.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113454
PEPMASS=395.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Triamcinolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113454
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113454
SCANS=446
138.863907	401995.3125
145.900101	515612.90625
146.197601	637263.875
146.221298	808411.375
146.236404	536852.0
146.249603	648960.875
147.080704	1187821.0
160.207108	481134.0
173.472305	1285742.0
175.0755	868718.125
185.096298	3152175.0
187.0755	1468225.0
223.111893	4008696.0
225.127396	7749088.0
235.110001	1029586.0
237.127304	3149418.0
241.121902	566608.5
251.270706	558145.625
253.124207	635056.8125
261.127502	3052590.0
263.142914	1740412.0
275.14389	3404430.0
279.138702	4322812.0
281.154907	1563773.0
291.138397	2250596.0
293.154297	5480020.0
295.135315	1133607.0
297.150513	719249.875
303.138397	5727803.0
309.1492	3447831.0
311.164886	5041454.0
318.197205	643372.625
321.1492	23319470.0
322.153992	791216.125
327.15979	5391876.0
329.178406	1267874.0
339.159912	39715080.0
340.163513	1505076.0
341.15741	1991253.0
345.170898	5643954.0
347.167908	709098.375
357.170807	82109408.0
358.174011	4075486.0
359.168213	793522.3125
375.181305	270534016.0
376.184387	7096486.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113456
PEPMASS=395.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Triamcinolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113456
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113456
SCANS=447
105.609299	444304.90625
114.476501	407126.3125
118.138901	452139.5
122.988098	506791.90625
146.167603	712513.8125
146.1828	538845.625
146.199402	786211.8125
146.225998	828358.125
147.081604	820829.625
185.096497	2711719.0
185.1138	612145.3125
187.075699	1437929.0
223.112106	4395662.0
225.127502	6556376.0
237.127899	3032360.0
253.123093	912950.375
261.127411	2729880.0
263.144012	1784583.0
275.142914	2164568.0
275.173889	699452.3125
279.138702	2789570.0
281.15509	1727793.0
291.138611	1268547.0
293.154297	4542596.0
293.193909	976219.375
297.149414	1347882.0
303.138489	4077458.0
309.149597	2486013.0
311.164795	5007709.0
321.1492	18819400.0
322.15271	1245003.0
327.159393	4239512.0
329.171814	999912.375
339.160095	37351620.0
340.165985	1231762.0
341.156311	1950781.0
345.171112	3721294.0
357.170807	68622864.0
358.173706	3203222.0
375.181396	228895504.0
376.184601	5777695.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113458
PEPMASS=395.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Triamcinolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113458
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113458
SCANS=448
109.713997	277965.09375
128.239899	378121.5
140.160706	340700.8125
162.866104	459585.6875
173.475494	4168263.0
185.096603	788360.8125
187.075897	605181.625
223.112503	1708976.0
225.127396	3119484.0
237.127502	1281395.0
239.142593	448409.6875
239.778305	456960.59375
240.729004	462146.6875
261.128296	1180462.0
262.133209	443049.1875
275.143585	1120028.0
279.138794	1298009.0
291.136688	687404.0
293.15329	1590148.0
303.138702	2309683.0
309.148193	1239530.0
311.165497	1637267.0
321.149414	8818930.0
327.160187	1258680.0
329.177307	699881.125
339.1604	13551800.0
340.162109	543984.625
341.154785	516928.6875
345.172394	1475384.0
357.17099	29487950.0
358.174713	1057144.0
375.18161	96954464.0
376.185303	2672584.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113460
PEPMASS=395.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Triamcinolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113460
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113460
SCANS=449
110.335602	115225.898438
112.613701	115211.898438
117.610001	141391.296875
133.479904	176560.40625
147.081406	203560.5
155.563202	170531.203125
173.136993	148492.09375
185.097107	238461.59375
209.599304	202139.796875
223.112595	440849.5
225.126801	557717.8125
237.127594	266012.40625
261.13031	236214.40625
279.140991	314501.40625
291.1409	280880.3125
293.1539	387564.09375
303.139313	545304.875
309.151001	291754.40625
311.166107	375606.5
321.149689	1722125.0
327.158905	434721.5
339.159912	3356500.0
345.173187	425441.09375
357.171112	6629872.0
358.174896	422614.6875
375.18161	22948870.0
376.185608	671548.375
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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BEGIN IONS
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BEGIN IONS
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339.158295	161109.296875
357.168488	172385.5
375.182312	11910.209961
396.334686	10797.889648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113476
PEPMASS=395.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113476
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113476
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357.169495	601680.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113478
PEPMASS=395.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113478
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113478
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END IONS

BEGIN IONS
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PEPMASS=395.187
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
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SPECTRUMID=CCMSLIB00006113480
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113480
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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PI=PI
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INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113482
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113482
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006113484
PEPMASS=395.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113484
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113484
SCANS=460
137.059494	38643.300781
147.080399	154386.5
155.070404	44534.191406
168.648895	31942.839844
175.075394	68417.648438
185.095993	394329.3125
187.011902	35416.699219
187.075195	157885.296875
193.003601	37983.96875
211.111496	55336.640625
218.094299	36092.769531
223.111801	508180.3125
225.127502	866462.3125
229.437195	38581.269531
235.112198	78858.570312
237.127396	411440.5
241.122604	68682.5
251.142502	52936.148438
253.122803	84297.34375
261.127686	274209.0
262.134094	71993.710938
263.143799	215422.0
265.160187	115292.0
275.142914	368870.6875
277.121094	69155.328125
279.138214	381557.09375
281.153687	171102.90625
283.169708	48204.390625
291.138092	180651.203125
293.1539	564683.5
295.132599	123265.0
297.148499	121796.101562
303.138306	494725.3125
309.148712	454677.3125
311.164215	627766.125
321.148987	2585843.0
327.159302	637788.8125
329.173492	152361.59375
339.159485	4132818.0
340.162903	53831.839844
341.155487	257095.0
345.170288	440240.8125
347.164795	51398.269531
356.289612	85973.046875
357.169891	8567435.0
358.072205	51690.859375
358.174103	93281.53125
359.165588	120345.796875
374.236908	266695.6875
375.180695	27413960.0
376.098297	89860.710938
376.158691	140620.5
376.189697	141677.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113488
PEPMASS=395.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Triamcinolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113488
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113488
SCANS=461
110.262901	36347.019531
125.829803	44717.769531
127.343597	49832.050781
127.4646	41203.078125
147.080795	163168.796875
175.074707	53876.371094
185.096207	479221.90625
187.075607	179411.5
209.095505	57698.378906
211.112305	75385.75
223.112106	766529.125
225.127701	1059232.0
235.113297	128404.703125
237.128006	370187.8125
239.144897	85464.296875
241.122498	105725.5
253.122803	178340.40625
261.127991	359926.0
262.135712	71346.789062
263.143494	215710.203125
265.160614	121805.898438
274.519287	58921.269531
275.143707	443588.0
277.123199	113913.101562
279.139099	543335.625
281.154907	222193.0
291.139191	238590.40625
293.154297	741940.875
295.134613	116997.101562
297.149994	161850.5
303.139008	635670.3125
309.149506	593826.3125
310.576813	65565.328125
311.165405	857700.5
321.149597	2987214.0
327.159912	694311.1875
329.177094	163040.59375
338.351013	73029.617188
339.1604	5259448.0
341.15509	296079.09375
345.171295	533582.625
356.294098	84902.492188
357.170807	10553330.0
358.071991	121196.296875
359.166687	220902.796875
374.244812	340436.8125
375.181702	33777100.0
376.152588	272830.3125
376.193115	177157.5
377.177795	110910.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113489
PEPMASS=395.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Triamcinolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113489
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113489
SCANS=462
104.4739	53864.949219
132.945007	65211.441406
134.009003	61928.339844
134.132599	63245.089844
146.105301	80853.421875
146.219894	81581.367188
147.080704	96920.507812
171.0811	91964.726562
171.3228	81356.570312
180.068802	90605.070312
181.889008	93258.15625
185.095596	514857.6875
187.075195	194968.703125
223.111694	715407.375
225.127502	1104321.0
237.126999	353997.40625
252.7845	91919.648438
261.126709	363780.5
263.143799	269739.5
265.156311	101168.796875
275.143311	354741.3125
276.570587	116525.0
279.137604	578722.375
281.153503	172349.59375
291.139313	196112.40625
293.153687	601358.875
295.133911	119748.601562
297.148712	199499.40625
303.105286	96275.523438
303.138214	520967.8125
309.148102	484576.3125
311.164795	758374.125
321.148895	2929634.0
327.159393	788034.3125
329.174408	193547.296875
339.159485	5116252.0
341.154297	298094.8125
345.1698	456181.6875
356.29541	139019.90625
357.1698	10679460.0
374.240204	358924.90625
375.180511	34973088.0
376.10141	180110.09375
376.149689	188695.796875
376.188385	150625.296875
384.730988	94520.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113491
PEPMASS=395.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Triamcinolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113491
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113491
SCANS=463
109.615799	58993.210938
136.672302	69667.960938
159.868698	73581.40625
185.095596	120590.203125
194.464706	79189.296875
223.112198	128589.296875
225.127502	340711.40625
237.127304	196066.40625
279.139587	215795.703125
291.135406	99014.140625
293.153687	198490.703125
294.354095	92859.546875
303.137299	164613.203125
309.148499	150856.203125
311.164215	235627.296875
321.149292	1031653.0
327.158813	300960.40625
339.160309	1815896.0
341.156708	104916.296875
345.1698	146211.796875
357.17041	3313583.0
374.233887	132675.5
375.181396	12722400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113493
PEPMASS=395.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Triamcinolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113493
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113493
SCANS=464
104.306999	30812.810547
118.390198	30372.189453
134.068893	36255.140625
156.769806	38784.488281
173.514603	62589.878906
223.112305	96108.867188
225.127197	164921.90625
243.132401	43599.269531
279.139313	79266.65625
293.154205	70638.476562
303.137909	116574.5
311.166199	112507.203125
321.1492	345879.6875
327.158997	100733.898438
339.160187	829459.0
339.197815	68002.429688
357.170593	1460261.0
375.181213	4642248.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113495
PEPMASS=786.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=FAD - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113495
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113495
SCANS=465
208.330505	7703.779785
243.090805	13402.0
260.447906	7673.189941
323.115112	21929.619141
341.125	57569.230469
348.071198	6760480.0
349.073486	149984.40625
359.136505	61816.089844
396.097809	84857.921875
397.08139	12008.879883
403.0849	14906.469727
421.092285	115009.203125
422.078796	13916.969727
428.037506	28338.980469
439.102692	2110534.0
440.105713	75816.476562
478.566711	8991.719727
656.835083	9321.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113497
PEPMASS=786.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=FAD - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113497
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113497
SCANS=466
243.089294	15420.849609
247.388596	8095.75
275.890808	8475.139648
323.116486	17761.509766
334.09549	9219.469727
341.125488	58497.769531
348.071198	7213164.0
349.073792	159659.09375
359.136292	80174.546875
396.096313	100031.0
397.084503	8337.330078
403.08371	10949.280273
403.141113	8695.719727
421.092285	116075.398438
422.078003	23227.050781
428.039215	22232.130859
439.102692	2282864.0
440.105713	93591.257812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113499
PEPMASS=786.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=FAD - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113499
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113499
SCANS=467
202.047607	2138.909912
202.536102	8658.290039
217.2686	7107.669922
222.923401	7418.339844
243.089493	12043.719727
323.114899	20831.109375
341.125488	63520.191406
348.071106	7481419.0
349.073608	175958.59375
359.136108	69499.867188
396.096588	106861.898438
397.082001	20183.820312
403.081696	22224.640625
421.091888	169993.0
422.079315	24363.550781
428.037598	45778.160156
439.1026	3241474.0
440.105988	133678.203125
580.288513	9445.629883
687.295593	9417.110352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113501
PEPMASS=786.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=FAD - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113501
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113501
SCANS=468
53.038399	14521.429688
54.265598	4390.330078
54.6306	4268.990234
57.033401	8526.410156
69.033203	28904.050781
71.049004	15513.580078
73.028198	5748.089844
80.0103	4334.089844
80.049301	7285.310059
80.623001	4275.830078
81.033203	98727.226562
87.9739	4390.0
92.023903	8760.049805
97.028099	197772.203125
98.983803	58145.910156
99.0438	70810.226562
117.054199	18086.960938
119.034897	48796.339844
122.984001	6252.549805
135.801407	4810.939941
135.836197	10561.129883
135.854095	26568.529297
135.876694	8042.359863
135.891998	5546.97998
136.061493	4262389.0
136.240494	4885.290039
136.254898	17593.480469
136.276596	29126.839844
136.294205	6896.72998
137.045502	42935.808594
140.994904	8530.209961
145.075607	6647.410156
147.091705	24153.730469
148.973404	4583.399902
157.075607	13702.700195
159.0914	41979.609375
171.0923	5125.660156
172.086807	99922.640625
173.071198	19766.269531
175.086502	28912.410156
183.090607	4547.540039
184.087204	20184.060547
185.106903	13476.200195
186.102203	6946.220215
197.095001	26122.599609
198.065796	9652.530273
198.1026	26393.75
199.085999	5275.990234
199.124893	5901.569824
200.082199	11206.540039
209.1064	15272.379883
210.102295	16889.150391
211.111206	8776.679688
212.890793	5180.430176
214.097702	19504.589844
215.394104	4271.930176
216.077103	40869.890625
218.092606	8283.610352
219.077698	8021.689941
222.911301	4697.120117
224.117905	21728.650391
225.103104	4700.600098
226.098907	8910.280273
226.135498	6225.660156
227.118301	8368.55957
236.117004	10924.089844
242.080093	10467.769531
243.087708	109412.898438
250.093399	39232.078125
252.114105	12295.950195
297.098785	5496.069824
316.125885	5303.189941
323.113403	8701.669922
334.09671	6363.310059
341.124603	26619.699219
348.071106	248836.796875
359.135803	17029.919922
396.09671	6408.490234
749.550476	4968.569824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113503
PEPMASS=786.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=FAD - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113503
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113503
SCANS=469
53.038502	14265.129883
57.033199	11718.169922
57.2197	6084.669922
69.033096	31925.330078
71.048798	17827.939453
72.607399	5701.390137
73.028297	6195.169922
80.048798	12537.290039
81.033096	110511.296875
97.028	184748.703125
98.983803	55756.769531
99.043602	79099.046875
117.0541	23065.599609
119.034798	51114.828125
135.8358	8219.959961
135.852295	22322.410156
136.061295	3905424.0
136.259705	10416.05957
136.277603	12007.790039
137.045303	38967.691406
140.994293	11795.240234
147.0914	22777.230469
157.075699	9353.049805
159.091507	51165.460938
172.086395	96236.34375
173.070694	20299.509766
175.086395	15574.75
184.086197	19609.169922
185.106796	14783.330078
190.097107	8199.30957
197.094604	28633.449219
198.066803	9160.070312
198.102707	19646.830078
199.122498	12506.129883
200.081207	22109.800781
209.107697	15775.709961
210.102905	12780.019531
211.108902	6782.02002
213.089493	10183.730469
214.097702	11911.599609
216.076797	45830.058594
218.091797	7470.640137
219.077103	8725.519531
224.118393	14917.490234
225.830093	8206.75
226.098602	8419.339844
242.128693	6521.529785
243.087296	95892.5625
250.093002	40110.371094
254.128601	10070.450195
256.095093	8229.910156
323.113312	9040.990234
341.124207	29785.939453
348.070496	265931.1875
359.13559	23243.380859
417.751709	9671.75
658.903076	7483.649902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113505
PEPMASS=786.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=FAD - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113505
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113505
SCANS=470
52.316898	4370.640137
53.038502	16634.789062
57.0336	5415.370117
59.049	4375.089844
60.594299	4899.790039
67.029404	5293.850098
69.033302	29135.929688
71.049103	12625.25
73.028099	6708.970215
79.679901	4715.490234
80.0495	8716.0
81.033302	81069.726562
92.0242	7778.700195
97.028198	142059.09375
98.984001	50648.910156
99.0439	47895.601562
117.054497	21314.789062
119.035202	41632.980469
119.765099	5737.370117
135.854706	4734.529785
136.061707	3166105.0
137.045502	32621.519531
140.993805	5328.310059
145.075699	8236.44043
147.091507	20276.310547
152.994202	6930.47998
154.580795	4553.390137
157.076096	12549.009766
159.091705	34833.011719
171.091705	8343.320312
172.086807	79408.140625
173.070908	17398.759766
173.501297	6075.799805
175.086197	21002.019531
176.666397	4763.540039
184.087204	18166.359375
185.107803	13278.099609
186.102097	9523.580078
197.095001	23572.789062
198.066406	12577.370117
198.102402	17293.939453
200.0811	8132.870117
209.108093	13826.820312
210.103104	13420.160156
214.097107	9996.030273
216.076706	31441.5
219.076706	7420.830078
224.117599	17848.460938
226.097198	8195.240234
226.134293	7328.569824
242.078201	6790.430176
243.087708	87526.773438
243.113098	8137.27002
250.093994	29271.179688
252.114105	10305.700195
270.12381	6933.370117
274.516602	4594.689941
274.552185	5036.180176
323.111206	5748.109863
334.093811	6481.830078
341.124298	21825.560547
348.070496	176411.0
359.134491	17645.519531
417.814209	7185.029785
511.435303	5019.779785
586.433472	5346.089844
661.906006	5226.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113507
PEPMASS=786.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=FAD - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113507
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113507
SCANS=471
53.038502	5065.359863
57.033401	6263.439941
69.033203	23307.769531
71.048798	13652.200195
77.9142	4261.359863
79.244598	5790.759766
80.049103	6205.259766
81.033203	55023.269531
97.028099	96025.203125
98.984001	29068.539062
99.0438	37132.140625
102.532799	4955.370117
108.868698	4425.049805
117.0541	13810.820312
119.035301	31279.810547
135.855499	28948.259766
136.061493	2134332.0
136.275299	28028.279297
137.0457	24036.199219
147.091507	12683.370117
149.728699	4559.620117
152.994904	6354.609863
159.091599	26829.320312
172.0867	54811.378906
173.070602	12714.25
175.0867	8960.660156
184.085602	10038.509766
185.107697	7787.319824
197.095001	14948.429688
198.066193	10961.129883
198.102295	13705.80957
209.1091	7055.47998
210.103195	9836.870117
214.096893	10609.650391
216.077194	19360.349609
218.093002	4553.720215
224.118195	15556.05957
226.097794	6534.589844
226.132706	4841.689941
243.087997	53821.980469
250.093506	17998.169922
252.113403	5567.97998
254.128693	8054.330078
323.113007	7346.580078
341.123993	12825.179688
348.071014	137383.09375
359.135193	11998.429688
417.839691	6284.649902
615.27417	5673.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113508
PEPMASS=786.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=FAD - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113508
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113508
SCANS=472
53.038399	8228.910156
55.243698	3187.340088
57.0336	4499.189941
60.2869	4300.47998
69.033203	11102.410156
71.048798	5241.310059
81.033203	34989.808594
91.459503	3391.75
97.028198	63541.949219
98.983902	21737.320312
99.0438	21204.490234
117.054398	5525.129883
119.035103	17743.990234
135.844604	8041.899902
135.856506	20174.060547
136.0616	1308771.0
136.260803	12440.30957
136.273895	18653.919922
137.046005	12627.139648
147.091202	6696.069824
157.076401	5451.709961
159.091995	17746.349609
172.086807	32022.199219
173.070801	8027.600098
174.103607	3864.100098
175.086105	8240.759766
184.087708	5172.52002
185.107605	7149.140137
197.094299	7843.040039
198.102905	4569.580078
200.080994	5543.75
209.106094	5142.919922
210.101593	7025.950195
216.076706	11538.790039
224.118607	10224.549805
226.0979	6214.910156
243.087799	27471.080078
250.093796	10339.129883
252.113495	3882.860107
274.113586	4007.25
298.118195	5292.450195
341.124908	6060.259766
348.071106	87037.632812
359.135406	7281.439941
552.685303	4144.22998
746.034973	4311.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113511
PEPMASS=786.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=FAD - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113511
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113511
SCANS=473
243.087097	12417.540039
250.094498	9716.419922
260.995605	3756.350098
290.874207	5124.140137
297.096497	7247.709961
323.113708	20590.560547
334.096008	12910.620117
341.12439	56457.050781
347.14679	12625.230469
347.221497	58824.199219
347.257294	19813.720703
347.356415	6648.5
348.070496	6609647.0
348.80719	6273.100098
348.865295	6978.600098
348.901794	13756.620117
348.951111	56419.960938
349.072296	31433.960938
359.135101	59241.371094
393.1427	4632.77002
396.095795	55400.640625
397.078094	7224.569824
403.078796	9524.099609
418.193298	4758.25
421.090088	46181.699219
428.034485	12840.480469
437.895294	5768.959961
439.10141	557397.8125
440.107208	6045.140137
440.343292	6263.509766
537.20282	4539.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113513
PEPMASS=786.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=FAD - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113513
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113513
SCANS=474
243.088104	13542.990234
323.1138	20095.550781
334.096802	9283.889648
341.125092	38075.730469
347.181702	16675.150391
347.233093	57802.0
348.071198	4988056.0
348.886902	10663.179688
348.941711	52715.949219
349.07431	22998.859375
359.135101	40180.609375
396.096008	50241.640625
421.091614	45128.941406
424.779907	8360.669922
428.039612	15568.469727
439.102814	786266.0
440.330505	7641.02002
574.605896	7705.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113515
PEPMASS=786.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=FAD - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113515
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113515
SCANS=475
199.365997	4248.740234
243.141907	4051.02002
250.249298	4324.080078
284.158386	4050.219971
314.69989	5759.470215
341.125397	9509.599609
347.238708	25603.240234
348.070709	1856125.0
348.934906	23998.400391
359.135406	10383.820312
380.826813	5100.790039
396.096313	16568.189453
421.09021	17002.419922
428.037689	7699.810059
439.101715	330525.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113517
PEPMASS=189.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Azelaic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113517
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113517
SCANS=476
53.038399	143232.09375
53.0415	22497.589844
55.0177	735767.625
55.021099	115218.5
55.022701	28340.730469
55.050701	345749.8125
55.054001	10196300.0
55.0574	1621993.0
55.058998	390908.5
57.033199	104944.101562
57.069698	78424.203125
59.048901	265346.6875
59.0527	36752.078125
65.0383	29491.570312
67.053902	755525.875
67.058502	88517.726562
67.060501	32041.640625
69.033203	510488.3125
69.037903	59668.109375
69.069603	843831.3125
69.074303	100295.796875
69.076599	30970.710938
71.049004	23119.400391
73.028603	15852.69043
73.064697	17786.429688
79.048103	38631.648438
79.053902	1211439.0
79.059799	120369.898438
79.062302	43492.410156
81.069603	1232582.0
81.0756	121218.203125
81.078201	40626.738281
83.048798	385954.59375
83.055	37964.148438
83.085197	3201070.0
83.091499	306748.6875
83.0942	109218.296875
85.028099	17289.140625
85.064499	98899.226562
87.043701	71204.953125
91.053902	296032.90625
92.062599	15965.379883
93.069603	316119.8125
93.077003	27056.580078
95.048798	71379.398438
95.085297	47054.949219
97.100899	5739537.0
97.108704	443802.8125
97.112	202479.296875
101.059402	55978.230469
101.095802	145474.09375
105.044601	33995.429688
105.069504	117370.203125
107.085197	1437077.0
107.094398	91930.960938
107.098	48232.820312
109.064598	83068.976562
109.1008	33802.589844
111.0802	138086.59375
115.054398	11729.950195
117.069603	84922.023438
119.059998	57062.199219
122.028999	9667.570312
125.095802	7461069.0
125.107201	384552.3125
125.111801	257703.796875
135.080307	507476.8125
135.092804	22413.480469
139.030106	7764.279785
143.106506	400079.09375
143.119995	18050.839844
146.201996	10390.589844
146.222305	16472.169922
153.090805	479845.09375
171.101501	822967.5
173.495499	17233.220703
185.118103	18747.560547
189.112106	4076245.0
189.141602	109859.898438
191.116592	20599.509766
203.127808	73334.4375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113518
PEPMASS=189.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Azelaic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113518
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113518
SCANS=477
53.0131	10609.799805
53.0383	156332.40625
55.017502	829986.125
55.053902	11466580.0
55.058701	288384.1875
57.0331	116568.101562
57.0695	93039.773438
59.048801	284990.3125
65.0382	41617.398438
67.053802	883556.8125
69.032997	524627.1875
69.069397	899224.6875
71.048897	17884.230469
73.028198	16739.509766
73.064796	12990.94043
77.038399	11171.769531
79.053802	1344655.0
81.032997	8563.360352
81.069397	1371326.0
83.048698	392085.0
83.084999	3635795.0
85.027901	20064.550781
85.059898	10968.589844
85.064301	110439.703125
87.043602	66645.273438
91.053802	318434.90625
93.069397	331497.40625
95.048698	80609.757812
95.084999	41357.601562
97.1007	6299689.0
99.079803	11731.400391
101.059196	57774.539062
101.095596	153722.0
105.044098	40146.730469
105.069298	106244.203125
107.085098	1534846.0
109.0644	80988.640625
109.1008	35654.390625
111.071999	11072.160156
111.080002	163575.703125
117.069397	104443.898438
119.059998	40439.828125
125.095703	8422188.0
135.080093	542779.3125
143.106293	475938.5
146.203903	15201.509766
153.090698	510506.5
171.101395	917556.375
185.117096	21045.949219
189.111893	4349911.0
191.115799	17390.089844
203.127899	83740.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113521
PEPMASS=189.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Azelaic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113521
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113521
SCANS=478
53.0383	117742.601562
53.041401	17486.220703
55.017601	634783.125
55.021	94282.96875
55.050598	289373.40625
55.053902	8919728.0
55.057301	1371141.0
55.058998	345836.40625
55.080101	16638.050781
57.033199	92803.328125
57.069599	82564.5
59.048801	203515.59375
59.052601	28457.320312
65.038399	26123.339844
66.046204	11224.969727
67.053902	682634.875
67.058403	78859.953125
69.033096	426657.09375
69.037903	45390.789062
69.040001	15694.469727
69.069504	694617.1875
69.074203	80044.796875
69.0765	28538.689453
71.049202	15877.150391
73.028503	15181.69043
73.065102	9909.209961
77.038498	13059.769531
79.053802	1066807.0
79.059601	101798.203125
79.062103	39825.648438
81.069504	1074085.0
81.0755	98603.539062
81.078102	39790.878906
83.048698	322756.3125
83.054901	25889.279297
83.085098	2854785.0
83.091301	265321.8125
83.094101	105634.296875
85.027901	22883.349609
85.0644	76771.632812
87.043503	62105.578125
91.053802	298484.5
91.060997	25373.269531
93.069504	238834.203125
93.076599	15784.929688
93.080299	10130.360352
94.752296	7815.609863
95.048698	69380.859375
95.084999	41491.628906
97.1008	5318521.0
97.108597	400752.59375
97.111801	195380.59375
101.059303	47137.949219
101.095596	136427.296875
101.314697	8845.540039
105.044296	41284.0
105.069397	94455.453125
107.049004	17725.039062
107.085098	1351717.0
107.0942	86375.890625
107.097801	40190.429688
109.0644	65576.773438
109.100601	30386.779297
111.080101	146065.90625
115.054001	9310.660156
117.069397	85357.460938
119.059799	42936.96875
125.095703	7118151.0
125.107101	359465.1875
125.111603	249772.59375
135.080093	482348.3125
135.0923	20586.330078
143.106293	397679.6875
146.218506	14479.849609
146.228897	9859.990234
153.090607	447124.09375
156.350006	8428.700195
157.273605	8328.900391
170.094498	8346.139648
171.101196	717647.625
185.117599	14528.030273
189.111801	4050803.0
189.141495	102494.5
191.116806	13709.080078
203.127502	72595.046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113523
PEPMASS=189.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Azelaic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113523
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113523
SCANS=479
53.038399	83040.59375
55.0177	539324.375
55.021	83115.5
55.050701	237522.703125
55.054001	7230887.0
55.0574	1143755.0
55.058998	276822.0
57.033298	60674.808594
57.069599	54907.050781
59.048901	190060.5
59.052601	20716.789062
65.0383	29590.869141
67.053902	553778.3125
67.058502	70547.453125
69.033203	365733.1875
69.037903	40043.53125
69.069603	585562.625
69.074402	67444.546875
71.049202	12075.080078
79.053902	899675.375
79.0597	87118.6875
79.062202	31605.339844
81.069603	870567.1875
81.0756	83835.742188
81.078201	30741.240234
83.048798	259819.796875
83.055	22587.660156
83.085197	2323262.0
83.091499	220015.703125
83.0942	83985.710938
85.028503	16559.560547
85.064499	81692.601562
87.043701	41664.46875
91.053902	233088.90625
91.061203	20466.519531
93.069603	231874.40625
93.076797	18462.740234
95.048798	46452.0
95.085197	36173.78125
97.100899	4273003.0
97.108704	326403.40625
97.112	153700.796875
101.059402	48188.148438
101.095802	127398.0
105.044601	28415.820312
105.069603	93913.921875
107.049301	12849.830078
107.085197	1042579.0
107.094398	60129.828125
107.0979	40521.371094
109.007301	7952.939941
109.064598	59803.980469
109.1007	29823.880859
111.080101	112832.203125
115.054398	11190.639648
117.069504	68955.992188
119.060097	35952.269531
125.095802	5854008.0
125.107201	295501.8125
125.111801	205562.796875
135.0802	398035.5
135.092697	21137.880859
136.835098	9515.650391
141.401093	8034.169922
143.1064	341215.6875
143.120193	13673.719727
146.222198	14396.669922
153.090805	362239.6875
170.024994	9519.200195
171.101395	537268.0
178.570908	11826.719727
185.117798	17352.199219
189.112106	3424106.0
189.141602	93930.601562
203.127808	58013.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113524
PEPMASS=222.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acetazolamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113524
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113524
SCANS=480
57.974602	248188.796875
57.977501	175057.703125
58.9823	2687975.0
58.985802	277114.90625
59.990002	2308732.0
59.993698	294795.3125
61.826199	173459.59375
63.984798	1465882.0
70.681198	153396.09375
71.989998	531554.0
72.980003	865126.375
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72.990303	2792143.0
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75.0009	476640.09375
79.980003	1214269.0
84.014099	156661.0
97.101997	162330.5
99.996002	6085380.0
100.003998	403581.3125
101.005203	295412.1875
102.011703	791703.3125
126.3022	149858.09375
142.007294	287485.6875
163.958694	445839.40625
180.984604	126861104.0
181.012894	3798515.0
181.968597	81293512.0
181.997192	2279682.0
183.973404	245402.703125
199.979004	318446.09375
205.969406	408667.09375
222.9953	57074900.0
223.979294	3607035.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113526
PEPMASS=222.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acetazolamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113526
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113526
SCANS=481
56.574299	378293.1875
58.9823	4471395.0
58.985802	1045636.0
59.990101	3453913.0
60.192299	399692.3125
63.984901	2481592.0
64.001801	403368.90625
71.990196	637478.875
72.985199	40988760.0
72.990402	4597093.0
75.001099	964390.125
79.980003	1286163.0
87.445198	396526.90625
99.996101	10587780.0
100.004097	871756.875
102.012497	909918.8125
142.007095	707135.625
163.958893	539533.6875
173.360107	448152.09375
173.476501	1109909.0
180.984802	183289296.0
181.004303	5928333.0
181.012894	5200744.0
181.968796	130724496.0
181.988693	4067637.0
181.997299	3619547.0
222.995499	79799744.0
223.033798	2045398.0
223.979599	5245930.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113528
PEPMASS=222.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acetazolamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113528
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113528
SCANS=482
58.9823	3307361.0
59.990002	3732069.0
63.984901	1853163.0
72.985199	36120420.0
72.990303	3893435.0
72.992699	1500505.0
73.922302	620603.375
77.474602	765871.6875
79.9804	1194444.0
99.996101	9025063.0
102.011803	1152241.0
111.515999	678110.6875
127.494797	676191.5
173.500107	1310215.0
178.895004	684655.375
180.984604	195998304.0
181.004196	6436639.0
181.012894	5788335.0
181.968597	106851800.0
181.997101	3107990.0
202.993805	742148.875
222.9953	95526080.0
223.979507	6142911.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113530
PEPMASS=222.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acetazolamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113530
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113530
SCANS=483
53.908798	635840.125
56.4552	610655.1875
57.4431	801241.8125
58.982201	2800122.0
59.990002	2561258.0
63.985199	1417651.0
72.985199	27250300.0
72.990196	2739266.0
79.980301	1465656.0
86.786797	731131.8125
99.996101	6919317.0
102.012299	696616.375
124.022003	679131.3125
136.528503	680655.875
161.606995	668948.0
173.4758	1484445.0
180.984604	130918600.0
181.012604	3594506.0
181.968597	80846864.0
181.996796	2069525.0
204.905396	674000.3125
221.461594	863025.375
222.9953	51716280.0
223.979599	3572274.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113532
PEPMASS=222.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acetazolamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113532
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113532
SCANS=484
50.218399	531614.1875
58.9823	2280239.0
59.990002	1684165.0
63.984901	1013989.0
71.459602	445745.59375
72.985199	20386030.0
72.990303	2527070.0
79.979797	795204.125
99.996002	5126455.0
107.091698	463787.3125
141.191696	452630.09375
163.959198	600404.8125
173.476593	1539686.0
180.984604	95401200.0
181.012405	2516701.0
181.968597	61192540.0
181.996796	1663509.0
222.9953	43694648.0
223.979599	2846323.0
225.783798	508364.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113534
PEPMASS=112.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnc(=O)[nH]c1N
INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113534
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113534
SCANS=485
52.014999	1658275.0
52.018002	46091120.0
52.021099	9191534.0
52.022701	1597108.0
62.4212	467138.1875
67.0243	1514342.0
67.028801	46614720.0
67.033302	6655851.0
67.0355	1874696.0
68.008102	1526285.0
68.012802	43315960.0
68.017403	6147845.0
68.0196	1539194.0
69.008301	1326763.0
69.039597	2279870.0
69.044403	65075848.0
69.049202	8981728.0
69.051399	2437749.0
70.028603	560530.8125
71.023697	6466255.0
71.028397	781105.125
91.032799	520061.59375
91.787102	595168.5
94.039597	43029320.0
94.047096	3705413.0
94.0504	1716116.0
95.023598	314071808.0
95.031197	29589480.0
95.034599	11121460.0
106.447304	671359.5
112.050201	840973312.0
112.059799	62857820.0
112.064003	28296010.0
113.034302	2065728.0
142.091095	584330.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113536
PEPMASS=112.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnc(=O)[nH]c1N
INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113536
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113536
SCANS=486
52.018002	54043020.0
52.021099	8411909.0
55.1292	1799303.0
67.028801	53510820.0
67.033302	7435978.0
68.012802	50990500.0
68.017403	5583947.0
68.019699	2765485.0
69.008202	1923836.0
69.044403	71353824.0
69.049202	9079193.0
71.023697	7542508.0
77.687599	1639438.0
78.905098	1858190.0
81.936501	1761406.0
85.833	1685766.0
94.039703	51849768.0
94.047096	4790921.0
95.023697	361382784.0
95.031303	31067000.0
95.034599	12858260.0
107.959198	1734030.0
112.050201	1042152000.0
112.059898	70306064.0
112.064003	34986352.0
113.034401	4478846.0
207.403397	1493639.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113538
PEPMASS=112.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnc(=O)[nH]c1N
INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113538
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113538
SCANS=487
52.018002	26004240.0
52.021	4197424.0
55.137699	1702944.0
58.748501	1727845.0
67.028801	28971630.0
67.033203	3020241.0
68.012802	22595540.0
69.044403	38253712.0
69.049202	4723776.0
69.0513	1897058.0
71.024002	3790437.0
78.149696	1546971.0
94.039703	24913860.0
95.023598	170682400.0
95.031197	13239660.0
95.034599	6736323.0
112.050201	455941088.0
112.059799	28939510.0
112.063904	15433570.0
113.034798	3779989.0
130.334793	1805189.0
173.476593	3709266.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113540
PEPMASS=112.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnc(=O)[nH]c1N
INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113540
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113540
SCANS=488
52.018002	3703093.0
52.021099	618061.125
52.022598	132576.59375
55.3699	37367.210938
67.028801	3548088.0
67.033302	430024.90625
67.0354	136330.90625
68.012802	3415030.0
68.017403	421146.1875
69.008102	137753.296875
69.039597	157566.0
69.044403	4808136.0
69.049202	550667.8125
69.051399	180354.5
69.071297	42324.660156
71.023697	485174.90625
94.039597	3364928.0
94.047096	257167.0
95.023697	22801930.0
95.031303	1818789.0
95.0345	840274.125
112.050201	65037312.0
112.059898	4080052.0
112.063904	2224211.0
113.034203	188173.0
128.113098	41592.628906
159.682297	41749.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113542
PEPMASS=112.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnc(=O)[nH]c1N
INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113542
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113542
SCANS=489
52.018101	4455079.0
52.021099	154994.203125
54.033798	21560.630859
60.675499	14304.519531
66.021202	20265.550781
67.028999	4060532.0
67.033302	129679.296875
68.012901	3668945.0
68.017303	124904.0
69.008202	126494.898438
69.044601	5691035.0
69.049004	202716.59375
70.028702	26767.679688
71.023903	526309.3125
85.039101	30291.080078
86.130203	15169.980469
94.039902	3084128.0
94.771202	19969.789062
94.901703	30610.660156
94.907204	31937.019531
94.913101	34950.800781
95.023804	22772270.0
95.137703	34579.199219
95.143799	31735.650391
95.276901	16708.470703
111.728203	48530.0
111.881599	26705.460938
111.894096	45565.640625
111.901398	50108.089844
111.908699	42821.589844
112.050499	45641952.0
112.188904	20596.580078
112.196297	50598.828125
112.203796	43136.140625
112.223	27198.830078
112.229202	28036.949219
112.374702	38161.699219
112.384201	25893.150391
202.078293	814.299988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113544
PEPMASS=112.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnc(=O)[nH]c1N
INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113544
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113544
SCANS=490
51.967999	24724.199219
52.018101	4319371.0
52.021	147444.796875
52.069599	22351.119141
65.910103	16311.19043
66.955399	20833.25
67.0289	4030595.0
67.1007	21014.539062
67.1045	16423.130859
67.937897	19340.619141
68.012901	3739171.0
68.968002	42189.730469
69.008102	149459.59375
69.044502	5716329.0
69.048897	184332.5
69.123199	24147.689453
70.028503	24195.689453
71.023804	527905.1875
85.039299	35160.390625
94.039803	3248799.0
94.899902	134078.796875
94.905502	45110.109375
94.910797	26298.710938
95.023697	22383820.0
95.139702	48442.5
95.1521	72659.007812
95.155098	52703.980469
111.720703	32137.210938
111.729897	31575.160156
111.863403	17209.419922
111.891701	264325.90625
111.898804	94088.101562
111.905998	55504.710938
111.928497	21813.630859
111.943901	23461.339844
112.050301	48239632.0
112.1465	26826.900391
112.161598	28594.339844
112.187401	29729.439453
112.1987	96175.59375
112.2052	66131.34375
112.214798	133853.203125
112.218002	113366.5
112.229599	25948.699219
112.381699	55202.601562
202.077393	781.530029
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113545
PEPMASS=112.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnc(=O)[nH]c1N
INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113545
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113545
SCANS=491
51.968601	20505.929688
52.018101	4278334.0
52.0667	27586.849609
66.956596	22908.050781
67.0289	3887857.0
67.099998	22186.550781
68.012901	3532412.0
68.085602	21749.380859
68.968597	22070.199219
68.972198	20611.689453
69.008102	140687.203125
69.044502	5373813.0
69.118797	24523.119141
71.023804	505852.0
82.998398	20316.859375
85.039101	32483.720703
94.039803	3082588.0
94.891098	15162.759766
94.9011	90106.023438
94.907501	46598.640625
94.912903	27915.730469
95.023697	22358900.0
95.132004	21761.419922
95.138199	24704.080078
95.143501	90095.382812
95.153503	30436.599609
111.720497	30621.070312
111.729103	33920.628906
111.880997	28037.470703
111.893204	178561.296875
111.901398	97193.0625
111.907898	74168.476562
112.050301	47346540.0
112.187897	39403.308594
112.197098	77232.453125
112.203598	176612.703125
112.211403	13800.129883
112.216599	73749.4375
112.223198	16693.279297
112.228798	23754.929688
112.3741	18618.439453
202.077805	677.609985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113546
PEPMASS=112.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnc(=O)[nH]c1N
INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113546
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113546
SCANS=492
51.9688	53832.378906
51.973099	15155.94043
52.018002	3975318.0
52.022499	97927.320312
52.069099	50067.550781
54.327499	15362.429688
66.956398	39547.199219
67.0289	3740698.0
67.102997	37528.511719
67.938904	33432.578125
68.012901	3303683.0
68.088699	31764.669922
68.965103	16054.139648
68.9692	57546.289062
68.975304	24005.880859
69.008202	119506.203125
69.044502	5095074.0
69.115997	18067.710938
69.122803	54407.269531
70.028397	24878.480469
71.023804	411004.3125
85.039299	19009.949219
87.656601	16629.039062
93.919899	26318.919922
94.039803	2887384.0
94.1633	30141.039062
94.766502	23757.410156
94.772499	14848.240234
94.885803	21645.970703
94.893402	32596.740234
94.902199	203322.296875
94.912804	46849.210938
95.023697	20707910.0
95.131798	16726.869141
95.139	78810.90625
95.149803	186601.203125
95.158798	31259.949219
95.166397	20288.300781
95.282402	22521.210938
111.7201	32784.539062
111.729401	33573.261719
111.873398	54687.398438
111.883499	59411.558594
111.894699	395091.40625
111.908203	92867.28125
111.944	19947.939453
112.050301	44218520.0
112.126297	53276.238281
112.162697	18931.380859
112.187798	44599.210938
112.1978	149836.5
112.2118	363046.6875
112.222397	78595.109375
112.232201	16630.640625
112.372704	30086.769531
112.382401	45845.089844
163.777603	15965.910156
202.078201	622.130005
207.651794	16345.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113547
PEPMASS=112.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnc(=O)[nH]c1N
INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113547
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113547
SCANS=493
52.018101	3585330.0
52.022499	98292.609375
52.721001	13672.429688
54.033798	26291.339844
67.0289	3209307.0
68.012901	2874903.0
68.967598	14677.599609
69.004997	13033.450195
69.008102	107350.796875
69.044502	4346435.0
70.028397	19402.650391
71.023804	405409.6875
80.534401	13811.599609
85.039398	33721.820312
94.039803	2423170.0
94.766998	22481.210938
94.773499	18146.349609
94.899902	57794.308594
95.023804	17945560.0
95.1446	18908.490234
95.153099	50303.039062
95.281799	30402.699219
103.903	16175.30957
111.721298	43487.71875
111.878998	32456.720703
111.891098	114880.703125
111.906502	24254.189453
112.050301	37600480.0
112.202904	34236.289062
112.216103	84912.023438
112.2285	17354.550781
112.381203	55274.449219
136.051697	17750.990234
202.078003	893.719971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113549
PEPMASS=112.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnc(=O)[nH]c1N
INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113549
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113549
SCANS=494
50.496498	7411.890137
52.6115	7901.140137
69.044403	13322.0
79.473503	7645.509766
95.023697	42853.289062
112.0504	17759.960938
121.568901	7745.310059
173.5168	10595.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113551
PEPMASS=118.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocyamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113551
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113551
SCANS=495
54.008598	110144.796875
55.0256	692203.875
55.028999	19887460.0
55.032398	3194962.0
55.034	781417.625
56.0368	232301.09375
61.089001	38546.960938
72.0504	1848478.0
72.055397	56877100.0
72.060501	6543021.0
72.062798	2182653.0
73.034302	549347.875
73.039398	16772170.0
73.044601	1904145.0
73.046898	630156.8125
73.063202	2115825.0
73.068398	219051.40625
73.070801	85831.3125
76.039101	53020448.0
76.044601	5738531.0
76.046997	2055134.0
100.0504	1510515.0
100.058701	107971.398438
101.034401	41301680.0
101.042702	3115384.0
101.046303	1449201.0
118.060997	86599960.0
118.071602	4972210.0
118.075699	2948816.0
148.038605	88865.148438
170.097595	50987.328125
202.078094	837.590027
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113553
PEPMASS=118.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocyamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113553
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113553
SCANS=496
55.028801	42363220.0
55.0322	5956764.0
72.055298	138124304.0
72.060402	16558440.0
72.062599	4460191.0
73.039299	39043700.0
73.046997	2483622.0
73.063202	6426636.0
76.039001	120575000.0
76.044502	13478940.0
76.733902	1569093.0
85.3172	1398534.0
92.896301	1524639.0
100.0504	5294130.0
101.034203	98516568.0
101.042397	7595796.0
115.266502	1360596.0
118.060699	240763200.0
118.071297	13002870.0
118.075401	9611989.0
122.7565	1362289.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113555
PEPMASS=118.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocyamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113555
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113555
SCANS=497
52.889801	1478715.0
55.0289	33024620.0
55.0322	5763233.0
57.956902	1539442.0
72.055397	96047072.0
72.060402	11838050.0
73.039398	28848010.0
73.044403	3285444.0
73.0634	4231576.0
76.039001	80826232.0
76.044502	8823728.0
101.034203	67685560.0
101.042603	4780215.0
112.809799	1638751.0
118.060799	165536896.0
118.071404	9881486.0
118.0756	6398688.0
123.667099	1540428.0
123.678703	1608203.0
126.540199	1656587.0
153.6922	1500316.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113557
PEPMASS=118.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocyamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113557
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113557
SCANS=498
55.028801	11455720.0
69.963501	1306464.0
72.055298	37091220.0
72.060303	4282409.0
73.039299	8896348.0
76.039001	32118610.0
101.034203	28698800.0
115.218903	1224219.0
118.060699	66259660.0
118.071297	3436307.0
129.147095	1633213.0
173.496506	2294832.0
196.338196	1198171.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113558
PEPMASS=118.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocyamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113558
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113558
SCANS=499
51.104801	22468.820312
54.474602	22865.460938
55.0289	1190751.0
55.032299	189476.5
62.310101	24994.589844
72.0504	112954.398438
72.055298	3516408.0
72.060402	403835.6875
72.062698	140504.90625
73.039299	1063704.0
73.044403	123967.296875
73.063202	135870.203125
76.039001	3290267.0
76.044502	374920.5
76.046997	113626.398438
100.050102	108577.5
101.034203	2812733.0
101.042503	218437.203125
101.046402	103806.5
118.060799	6377695.0
118.071404	378428.3125
118.0755	203882.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113560
PEPMASS=118.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocyamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113560
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113560
SCANS=500
55.0289	4415540.0
58.064999	110473.601562
60.251499	98763.257812
68.036003	103919.796875
72.055298	11414330.0
72.0625	317145.09375
72.1381	132154.296875
73.039299	3578810.0
73.063103	350525.59375
75.951401	147619.59375
76.039001	9423717.0
80.497902	96978.328125
100.050301	217601.703125
101.034203	5526608.0
113.275803	98294.351562
118.060799	9058426.0
128.858002	102691.601562
135.5802	95734.9375
187.324097	94982.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113562
PEPMASS=118.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocyamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113562
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113562
SCANS=501
51.5275	118555.796875
55.028801	5628222.0
60.056801	115002.601562
72.055298	14738370.0
73.039299	4908506.0
73.063103	523161.1875
76.039001	11901150.0
100.050201	212269.703125
101.034203	6930240.0
109.973396	113706.5
112.914703	127358.5
118.060699	12585350.0
133.658295	117308.703125
136.0336	144061.796875
146.215393	112432.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113565
PEPMASS=118.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocyamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113565
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113565
SCANS=502
54.976101	188852.703125
55.0289	5516017.0
56.254902	175700.09375
71.975899	407701.09375
72.055298	15040950.0
72.136902	374314.8125
73.039299	4905206.0
73.063103	478700.6875
75.953102	369546.1875
76.039001	11702270.0
76.127403	285509.90625
89.388496	161751.796875
100.050499	230796.0
101.034203	6500822.0
117.894302	262932.8125
118.060799	11415810.0
118.231903	216070.5
135.275696	159481.296875
178.235992	179907.90625
193.424698	169817.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113567
PEPMASS=118.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocyamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113567
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113567
SCANS=503
54.976299	60527.070312
55.0289	1858550.0
55.083401	59168.691406
56.0368	25886.939453
56.235298	8292.549805
57.519699	8058.370117
58.064899	41501.988281
59.072899	16920.160156
59.095699	7636.830078
64.8013	7034.75
70.489197	7630.470215
71.888901	8609.94043
71.976501	132205.0
71.9804	9037.540039
72.055298	4993049.0
72.137001	131607.09375
72.9589	45124.199219
73.039299	1658086.0
73.063202	143769.296875
73.122597	45974.519531
75.953499	102470.796875
76.039001	3863150.0
76.127502	94701.640625
100.050201	94474.703125
100.903297	48722.179688
101.034302	2171599.0
101.162201	16592.080078
101.169701	46773.429688
117.884903	16300.089844
117.8955	68723.953125
118.060799	3778668.0
118.232002	79969.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113569
PEPMASS=118.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocyamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113569
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113569
SCANS=504
51.858601	8127.080078
54.976398	31466.650391
55.0289	840172.625
55.083302	31754.609375
56.0368	10794.570312
58.064999	48956.199219
59.0728	20782.900391
62.812199	7259.22998
68.608398	8214.669922
71.976601	69984.453125
72.055298	2258518.0
72.136902	70210.273438
72.959	23678.089844
73.039299	733403.1875
73.063202	73838.390625
73.1222	19697.099609
75.953598	50674.949219
76.039001	1657561.0
76.127403	52247.101562
79.944	8044.52002
100.050301	36833.710938
100.903297	22483.740234
101.034302	947773.3125
101.162804	9972.110352
101.169701	24449.699219
117.895798	38928.730469
118.060799	1662468.0
118.085999	74292.09375
118.232002	38110.210938
134.225998	8184.02002
139.149094	9785.349609
182.564499	9844.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113570
PEPMASS=118.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocyamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113570
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113570
SCANS=505
59.742802	16020.900391
65.070297	13657.959961
65.6054	13262.30957
72.055298	327446.59375
73.039398	1471755.0
76.039001	2742992.0
100.050301	70910.476562
101.034302	6151022.0
139.965805	14067.570312
199.665802	15235.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113572
PEPMASS=118.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocyamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113572
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113572
SCANS=506
57.556599	53667.859375
57.875702	51357.390625
66.373199	64673.351562
72.055298	773802.5
72.356201	72709.90625
73.039299	3253195.0
76.039001	6582909.0
95.1026	61886.640625
100.050201	158984.703125
101.034203	14783550.0
108.381599	54599.769531
112.499001	56725.621094
116.492897	59077.839844
190.628693	50908.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113574
PEPMASS=118.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocyamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113574
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113574
SCANS=507
72.055298	1325725.0
73.039299	5536215.0
76.039001	9668520.0
90.954102	113909.203125
100.0504	251968.796875
101.034203	23303080.0
130.291504	104565.898438
184.895599	115166.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113576
PEPMASS=118.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocyamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113576
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113576
SCANS=508
67.442703	178889.296875
72.055298	545457.625
73.039299	1670325.0
76.039101	3825655.0
97.581703	170319.09375
99.3386	174288.296875
101.034302	7852941.0
118.625999	233533.40625
139.443207	172568.5
151.154694	204838.203125
165.190598	215928.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113578
PEPMASS=118.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocyamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113578
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113578
SCANS=509
54.052399	7884.129883
67.562202	9865.769531
68.802597	8254.280273
72.055397	19925.460938
72.080498	14798.889648
73.039299	142062.296875
76.034698	17252.900391
76.039001	243318.703125
101.034203	602827.125
112.000603	9928.209961
122.473701	9676.80957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113580
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Hydroxybenzaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113580
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113580
SCANS=510
50.0149	1566227.0
50.017799	310172.0
51.022701	5472089.0
51.025799	981154.8125
53.038399	200333.40625
54.310398	92826.09375
55.017601	578031.8125
55.020901	170881.703125
65.0382	1577145.0
66.046303	221735.796875
67.053902	2860868.0
67.058502	383510.40625
68.203499	91895.382812
77.013496	100680.0
77.0382	6331618.0
77.043701	591950.125
77.046204	297793.1875
94.040901	1339057.0
94.048203	122455.796875
95.048698	102839504.0
95.056297	8676408.0
95.059502	3599739.0
97.053101	88778.796875
105.044296	31265610.0
105.053101	2283930.0
105.0569	1089621.0
106.041603	232590.203125
107.0495	107856.0
109.064598	178073.703125
113.019402	147780.09375
123.043701	38632408.0
123.054703	2175411.0
123.059402	1336656.0
126.020798	90989.351562
146.158401	91727.15625
148.039307	119582.5
192.085693	105745.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113582
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Hydroxybenzaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113582
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113582
SCANS=511
50.0149	568117.625
51.022701	10287020.0
51.025799	1955886.0
51.027302	380655.8125
55.0177	719601.875
64.529503	197533.5
65.0383	1546228.0
66.046204	256956.296875
67.053902	3075290.0
67.058296	352834.8125
77.0383	7310034.0
77.0438	821294.375
79.054298	168736.5
94.0411	1122864.0
95.048798	116502496.0
95.056396	10040160.0
95.059601	4144189.0
105.044403	32700090.0
105.053101	2427170.0
105.056999	1129186.0
122.670197	199856.90625
123.043701	53546140.0
123.054703	3103377.0
123.059402	1772939.0
177.610306	184880.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113583
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Hydroxybenzaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113583
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113583
SCANS=512
50.014999	370714.5
51.022701	6795667.0
51.025799	1174976.0
53.038601	294833.8125
55.0177	655745.1875
55.020302	219045.40625
65.0383	1377605.0
66.046097	201075.09375
67.053902	2769956.0
77.0382	5375935.0
77.043701	492420.0
92.4104	209628.796875
94.040802	1201595.0
95.048798	90767608.0
95.056396	7055955.0
95.059502	3515045.0
97.007698	269689.5
99.003502	193180.203125
105.044296	26814610.0
105.053101	1841516.0
105.057098	899714.3125
123.043701	34946680.0
123.054703	1747072.0
123.059303	1257581.0
126.084801	192392.296875
149.651901	163322.0
150.408997	197060.796875
164.450897	206220.59375
173.496201	377838.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113585
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Hydroxybenzaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113585
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113585
SCANS=513
50.015099	192146.40625
51.022701	3836627.0
51.025799	804620.375
55.0177	370432.3125
65.0383	718544.6875
67.053902	1386958.0
69.845398	112962.796875
77.0383	2776247.0
77.0438	334046.5
90.288399	115487.0
94.041	509654.40625
95.041199	1608902.0
95.048798	50497800.0
95.056396	4847085.0
95.0597	1788213.0
97.008301	111455.703125
105.044403	14355250.0
105.0532	1138426.0
105.057198	510252.8125
111.5298	110858.101562
113.018997	137727.796875
113.9748	138034.203125
123.043701	21275590.0
123.054802	1338260.0
123.059601	765436.375
136.2211	107014.601562
172.237793	137556.203125
173.477005	279012.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113587
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Hydroxybenzaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113587
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113587
SCANS=514
50.3815	210681.796875
53.463001	274422.0
71.049698	233609.0
73.300102	218706.59375
88.497803	237755.703125
90.819702	230432.796875
95.048798	19960470.0
95.056396	1625416.0
95.059601	840792.875
108.882698	210808.296875
120.236298	186886.59375
145.712006	206580.5
183.429199	206412.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113589
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Hydroxybenzaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113589
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113589
SCANS=515
57.5256	163046.5
59.534401	129302.101562
62.7743	147007.796875
76.363998	136866.203125
95.048798	11980500.0
95.056396	901134.375
95.059601	480041.09375
111.306099	129711.796875
119.611603	136749.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113591
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Hydroxybenzaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113591
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113591
SCANS=516
54.081402	91369.203125
59.714298	92809.523438
67.561501	91328.5
95.048798	7696852.0
95.056396	624413.375
102.7276	85796.328125
173.496399	153795.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113593
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Hydroxybenzaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113593
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113593
SCANS=517
60.241199	55712.28125
65.522003	57701.648438
91.430901	56889.699219
95.048698	8142211.0
95.056396	626853.3125
95.059502	312344.90625
97.395699	57002.550781
113.017799	87978.609375
122.422501	58358.988281
138.850494	58154.058594
141.847794	55012.140625
148.819901	55769.679688
173.496902	192846.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113594
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Hydroxybenzaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113594
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113594
SCANS=518
50.015099	5362.049805
51.0228	63863.300781
51.0844	3193.050049
64.262199	4165.620117
65.0383	13918.879883
67.054001	20101.839844
76.623299	4254.430176
77.0383	101566.898438
94.921501	4004.129883
94.930801	4639.970215
94.940002	3721.830078
95.048897	670413.375
95.171997	3591.219971
105.044403	159916.5
113.109703	3177.01001
113.552696	3460.080078
118.064796	5836.569824
123.0438	159344.796875
123.091103	6348.330078
134.205307	3595.97998
171.783203	3557.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113596
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Hydroxybenzaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113596
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113596
SCANS=519
51.0228	66246.046875
51.914299	3604.75
55.017799	4777.209961
65.038498	10098.570312
67.053902	17933.240234
77.0383	78305.046875
94.041298	5660.919922
94.928596	14352.759766
95.048897	640413.875
95.165901	8056.910156
95.173203	12783.509766
105.044502	137671.5
118.0653	9994.30957
123.0438	128412.398438
123.0914	5634.890137
182.191696	3659.550049
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113598
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113598
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113598
SCANS=520
54.121201	35480.671875
55.029701	43094.230469
57.0448	197819.5
58.052399	712670.8125
58.056	87375.007812
69.044601	802872.0
69.0494	85313.171875
71.060501	42485.941406
72.044197	143814.0
72.055496	1234959.0
72.060501	136422.5
73.063797	42891.058594
86.071503	80228.09375
87.055199	4645516.0
87.061798	413263.59375
87.064796	178424.59375
87.079002	1584381.0
87.085602	140001.5
89.806503	60227.808594
90.054802	106212704.0
90.061897	9715946.0
90.064903	3818962.0
114.0662	3292710.0
114.076103	206697.296875
114.080399	138901.5
115.050201	1822950.0
131.634705	49145.371094
132.076706	106295600.0
132.089005	5670157.0
132.093994	3602807.0
132.522003	50023.28125
162.773102	38981.128906
166.962997	45072.421875
176.519806	43265.929688
202.077393	905.909973
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113600
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113600
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113600
SCANS=521
51.3619	1550798.0
58.0527	1557323.0
65.111	1524420.0
69.0896	1444207.0
72.055702	3344475.0
73.731102	1780074.0
76.003502	1630848.0
76.122498	1625186.0
83.598999	1865128.0
86.071404	2047629.0
87.055	10910720.0
87.0793	3630192.0
90.054703	265724704.0
90.061699	23398820.0
90.064697	10097160.0
114.065903	9879408.0
115.050003	5718170.0
123.488403	1558728.0
132.076508	329802400.0
132.089005	15531230.0
132.093994	10585890.0
152.828201	1970724.0
183.615906	1643404.0
185.716995	1935339.0
204.2966	1622858.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113602
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113602
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113602
SCANS=522
86.071602	1560866.0
87.054901	6157103.0
87.079102	2241433.0
90.054604	139112096.0
90.061699	11858250.0
114.066002	4000468.0
115.050003	2933641.0
120.731697	1525194.0
131.264999	1507214.0
132.076508	167946400.0
132.093796	5505526.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113603
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113603
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113603
SCANS=523
50.242901	832602.625
59.408401	818579.8125
65.824097	778799.625
87.055	3556035.0
87.079201	996446.375
90.054703	63798568.0
90.061699	6097927.0
95.446404	779023.0
114.066101	2408380.0
115.0504	1431991.0
132.076508	76948944.0
146.088699	846367.375
182.647598	790634.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113605
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113605
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113605
SCANS=524
53.789001	24846.470703
56.037102	18217.359375
58.052299	67434.15625
69.016296	19066.810547
69.044403	79237.976562
72.044197	21540.570312
72.055298	129584.398438
79.503197	20985.529297
81.0755	19160.689453
86.070801	118757.296875
87.054901	582469.0
87.061501	53175.910156
87.078697	175259.296875
90.054604	11782440.0
90.0616	1050897.0
90.064598	418906.5
93.982498	20860.279297
106.235802	23136.039062
114.065804	391307.09375
115.049797	280551.8125
122.5159	22435.599609
132.076401	14590760.0
132.088699	749317.375
132.093597	475053.90625
155.787994	21650.169922
202.421097	20772.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113606
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113606
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113606
SCANS=525
64.870399	35638.339844
71.206001	34214.769531
79.117897	41658.691406
86.071098	46057.871094
87.055	468016.09375
90.054703	72828872.0
90.061699	6805535.0
90.064697	2562828.0
114.065903	1688493.0
114.075699	116240.898438
115.049896	963518.375
132.076508	860230.625
148.855606	39978.308594
192.653702	40715.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113607
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113607
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113607
SCANS=526
72.417603	1807488.0
83.055397	1740653.0
90.054604	106060896.0
90.061699	8911601.0
115.049698	2136109.0
191.136993	2141667.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113608
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113608
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113608
SCANS=527
51.8909	26139.150391
52.626099	23788.109375
67.317902	28078.529297
87.055099	184801.703125
90.054703	15514220.0
90.061699	1345420.0
90.064697	577175.625
100.259003	26102.269531
114.065903	341379.6875
115.049797	210385.0
132.076706	48793.609375
192.649704	26666.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113610
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113610
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113610
SCANS=528
52.663502	254213.296875
58.052299	564981.0
69.044502	342236.3125
72.055397	654265.1875
87.055	2558504.0
87.078697	816815.6875
89.944603	1414412.0
90.054703	53664048.0
90.161797	509009.59375
90.168602	1198935.0
95.406601	294298.3125
114.065903	1440840.0
115.050003	925375.3125
116.635803	278900.09375
131.880203	660755.8125
132.076508	30978710.0
132.268204	331151.6875
132.278107	525476.125
147.802597	342351.3125
149.317703	290218.90625
180.248703	274793.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113614
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113614
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113614
SCANS=529
54.743801	516628.59375
58.052299	709608.3125
69.044998	555540.125
69.364998	508672.3125
72.055298	649407.5
86.9944	588456.125
87.055	3369931.0
89.944504	2275839.0
90.054802	74539320.0
90.162598	1007316.0
90.1689	1578745.0
91.666199	597987.875
114.065903	1904779.0
115.050598	546677.125
120.280296	547285.125
131.880203	1021789.0
132.076706	49907880.0
132.268097	537334.625
132.278305	1017052.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113615
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113615
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113615
SCANS=530
52.025299	528390.3125
68.762604	447466.90625
71.765404	441204.90625
72.055397	489729.40625
87.055199	3157850.0
87.0793	1042148.0
89.944298	1632141.0
90.054802	67398976.0
90.169197	1629636.0
98.089798	501148.59375
114.066002	2051692.0
115.050003	621074.5
131.880203	628057.6875
132.076797	41166220.0
132.278702	741004.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113617
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113617
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113617
SCANS=531
52.4711	407172.1875
52.874901	425534.59375
58.0522	486221.59375
58.1614	447053.59375
63.227699	379781.8125
72.055099	462728.8125
87.054901	1763021.0
87.078796	597505.8125
89.944298	1024416.0
90.054604	44955888.0
90.168297	1017198.0
114.065697	1359924.0
114.255302	457013.59375
115.0495	542830.6875
128.595398	448832.40625
131.880402	931865.375
132.076401	29994530.0
132.278397	630888.3125
149.278107	466631.09375
201.436401	444572.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113619
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113619
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113619
SCANS=532
67.127197	381781.6875
87.055099	863800.6875
89.944099	655763.3125
90.054703	28443570.0
90.168503	586534.125
114.066101	979458.8125
132.076599	15724480.0
154.883896	379249.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113621
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113621
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113621
SCANS=533
54.182301	8300.169922
58.695801	7704.75
86.0709	12077.209961
87.055099	142387.90625
90.054703	19573520.0
114.066002	413390.40625
115.050003	243961.09375
132.076797	18707.480469
138.117706	9267.959961
173.498505	12855.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113623
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113623
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113623
SCANS=534
65.283798	352012.3125
67.2276	338986.09375
87.055	771626.125
89.467499	340096.40625
90.054703	116928304.0
99.993301	396361.0
114.065804	2086036.0
115.049896	1081033.0
134.005997	398209.6875
173.499695	440255.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113625
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113625
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113625
SCANS=535
53.0401	557206.1875
90.054604	70149320.0
91.559601	491623.3125
93.335297	435429.40625
114.065804	1667692.0
115.049896	813423.0
133.529999	469957.09375
176.038895	497304.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113626
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113626
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113626
SCANS=536
64.713898	288585.0
85.428596	294260.0
90.054604	10122810.0
121.345901	284749.0
136.026596	265403.3125
173.498199	295970.8125
173.752701	287142.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113628
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113628
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113628
SCANS=537
86.0961	77078.453125
90.054703	1785660.0
93.282501	43203.789062
120.311096	42279.929688
149.735794	42463.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113629
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allopurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113629
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113629
SCANS=538
50.803299	481163.0
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55.029099	827880.125
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108.475304	463949.0
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137.045593	342016608.0
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138.029495	1501070.0
155.057297	577160.3125
207.817093	486734.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113631
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allopurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113631
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113631
SCANS=539
54.0303	1589785.0
54.0336	50498232.0
54.0369	7905982.0
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55.0177	1026849.0
59.243	508851.3125
63.1521	664747.875
64.017899	2932600.0
67.028801	1935438.0
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68.0131	1222201.0
81.044403	5478682.0
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110.034599	92015184.0
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119.034897	2350009.0
120.018898	17503540.0
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137.045502	319330816.0
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137.064194	9847108.0
138.0298	1499706.0
180.362198	630078.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113632
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allopurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113632
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113632
SCANS=540
54.0336	52289620.0
54.0369	8204592.0
54.038502	2521038.0
55.0177	1281756.0
64.017899	2406718.0
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80.239098	669783.3125
81.044502	5625440.0
81.050201	1405457.0
82.028503	2320606.0
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94.039597	21533320.0
109.039299	5307917.0
110.034599	85965240.0
110.043999	4999323.0
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120.018898	20486650.0
128.045105	3218538.0
137.045502	382729216.0
137.058701	15607900.0
137.064194	12486000.0
138.030502	1322686.0
155.056503	1198945.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113634
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allopurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113634
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113634
SCANS=541
51.637798	601036.375
54.0336	47604200.0
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55.018002	1104172.0
55.029202	660110.375
63.577801	619709.125
64.017899	2359268.0
64.0214	942391.6875
65.013702	631981.375
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68.013199	1126826.0
81.044502	4194596.0
82.028702	1302922.0
82.039902	878212.625
94.039597	23595190.0
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109.039299	4807829.0
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110.034599	86055312.0
110.044098	5605227.0
110.047897	2929963.0
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113.396599	591989.3125
119.034897	1989771.0
120.018898	16924710.0
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137.045502	324706208.0
137.058807	13601210.0
137.064194	10470730.0
138.030594	1266514.0
155.056702	800355.3125
169.054199	610717.375
173.087204	660778.625
173.497299	746103.125
197.088196	558917.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113636
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allopurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113636
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113636
SCANS=542
54.0336	34388712.0
54.0369	5420735.0
54.038502	1232338.0
55.017799	680636.625
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67.028999	1527284.0
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68.013	715078.375
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81.044403	2859062.0
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105.963997	686317.375
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178.199707	756232.875
183.507294	663190.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113637
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allopurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113637
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113637
SCANS=543
52.018002	298157.09375
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138.029694	500457.59375
141.683105	331945.8125
144.4655	413681.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113639
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allopurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113639
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113639
SCANS=544
53.9823	1183140.0
54.033699	35388380.0
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138.029297	437953.8125
155.057098	344270.59375
171.774506	333837.59375
182.067001	351993.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113641
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allopurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113641
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113641
SCANS=545
53.982201	1079302.0
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137.045502	133700200.0
137.247498	384628.1875
137.260193	2553030.0
138.029602	383543.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113642
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allopurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113642
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113642
SCANS=546
52.684601	286348.8125
54.0336	35707128.0
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105.044296	406711.90625
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138.030106	640951.625
155.055893	405056.1875
162.214294	306201.09375
173.807098	294781.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113644
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allopurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113644
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113644
SCANS=547
53.9823	861904.625
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137.045593	123589504.0
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137.271606	298074.40625
138.029495	569137.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113646
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113646
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113646
SCANS=548
53.001999	198035.796875
54.901798	48664.628906
55.0177	146213.0
56.045799	1069354.0
56.049198	31089400.0
56.0527	4960750.0
56.054401	1186297.0
57.033199	606021.0
68.049599	69871.039062
71.012299	207427.59375
74.0233	325826.40625
74.0597	110030.296875
84.043999	164275296.0
84.050301	15963480.0
84.0532	5962957.0
85.028	4202535.0
85.034401	367476.90625
102.054604	40128600.0
102.063004	2994927.0
102.066597	1371889.0
103.038803	83982.476562
113.023201	126984.5
130.0495	44013872.0
130.061798	2218826.0
130.066406	1500853.0
131.033493	717871.6875
148.060104	16917090.0
148.074905	659848.3125
148.080704	534881.375
163.030899	67168.023438
171.149094	80553.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113648
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113648
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113648
SCANS=549
52.861698	617279.875
56.049198	78395048.0
56.0527	11773040.0
56.054401	3021969.0
57.033501	1125970.0
71.012703	766099.3125
74.023804	1052527.0
84.043999	436251808.0
84.0504	40435120.0
84.0532	16031900.0
85.028	11258420.0
102.054497	107746096.0
102.063103	7556497.0
102.066498	3447619.0
130.049606	126760704.0
130.061707	5521938.0
130.066498	4528260.0
131.033707	2510022.0
132.316299	624824.125
146.708694	559259.875
148.060196	49086120.0
148.0746	1956040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113649
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113649
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113649
SCANS=550
56.049301	58571648.0
56.0527	9730579.0
56.054501	2265984.0
84.043999	291413696.0
84.0504	29691590.0
84.053299	10171460.0
85.028198	7279617.0
102.054604	69890112.0
102.063103	5194202.0
102.066902	1599202.0
130.049606	75165568.0
130.061798	3423917.0
131.338303	1029735.0
148.060196	30644200.0
148.0746	1363838.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113651
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113651
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113651
SCANS=551
55.022499	718259.875
56.049301	20925520.0
56.052799	3098794.0
84.043999	98262176.0
84.0504	9200630.0
84.053299	3706163.0
85.027901	2798904.0
99.594101	716824.6875
102.054497	21669570.0
110.807098	847341.625
130.049606	23470210.0
148.060104	10065120.0
164.785202	739592.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113653
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113653
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113653
SCANS=552
55.017799	25288.550781
55.020302	11605.30957
56.045799	171142.203125
56.049198	4808360.0
56.0527	765965.8125
56.054401	176276.5
57.033199	93741.890625
67.593803	10897.169922
71.012703	22171.449219
71.016602	13062.910156
74.0233	51508.75
84.043999	24763370.0
84.050301	2391372.0
84.0532	871703.875
85.028	668152.125
85.0345	64272.488281
102.054604	5995636.0
102.063004	430208.5
102.066597	207475.09375
103.039001	16222.370117
112.6213	12894.820312
130.049606	6691941.0
130.061707	324837.1875
130.066406	227750.0
131.033493	127134.296875
145.145706	10874.30957
148.060196	2426287.0
148.074799	95814.210938
148.080597	71048.796875
207.772293	11861.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113654
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113654
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113654
SCANS=553
58.994202	560416.625
84.043999	9998644.0
96.954002	647991.8125
102.054497	48666300.0
102.063103	3983501.0
130.049606	229692000.0
130.0616	11688070.0
130.066498	7831640.0
131.033493	2088879.0
148.060104	1033683.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113656
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113656
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113656
SCANS=554
56.049801	34895.480469
62.1548	20243.720703
62.3932	18446.759766
84.044098	1827775.0
84.0504	164295.09375
84.0532	63780.140625
85.028397	26371.609375
85.052902	23751.060547
102.054604	8341811.0
102.063103	609314.625
102.066597	288096.6875
130.049606	40326720.0
130.061707	2057091.0
130.066498	1385053.0
131.0336	401211.1875
148.060196	84601.546875
173.495407	41937.050781
191.848099	20714.470703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113658
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113658
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113658
SCANS=555
55.984699	76598.5625
55.994701	493931.1875
56.049301	17655640.0
56.054298	502087.6875
56.105801	417019.1875
57.033298	278223.6875
74.023499	119071.703125
83.934998	149402.796875
83.943901	1718927.0
84.044098	71758560.0
84.141502	445860.59375
84.147797	1321356.0
84.155998	99806.4375
85.022797	128769.898438
85.028099	1847420.0
101.920799	243350.59375
102.054703	11135010.0
102.193001	178581.90625
119.638603	96875.65625
128.514206	80557.78125
129.856094	173819.90625
130.049698	8482948.0
130.248093	113800.898438
131.033798	112226.601562
140.917099	88785.65625
148.060303	1790816.0
189.506805	78960.273438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113660
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113660
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113660
SCANS=556
55.995098	599960.375
56.049301	18413140.0
56.105499	591302.5
57.0336	301968.6875
65.076897	125647.398438
74.023499	189677.0
74.373199	114950.203125
83.944603	2295628.0
83.962303	125570.0
84.044197	82020032.0
84.141098	404340.3125
84.147301	2088788.0
84.259499	158580.5
85.028198	1941261.0
88.227203	127017.796875
101.9216	307073.5
102.054802	13614730.0
102.191902	253305.703125
129.857407	235359.296875
130.049805	10101280.0
130.237396	128963.796875
130.247299	246781.59375
131.033707	162436.40625
134.666	124946.5
148.060303	2058147.0
150.122192	142649.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113662
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113662
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113662
SCANS=557
52.943699	178979.0
54.452702	235351.5
55.992401	293954.90625
55.995201	651850.3125
56.049198	21922420.0
56.102001	363077.90625
56.1049	434374.1875
56.660301	193021.203125
57.033199	425592.5
66.448898	242339.90625
82.370003	182437.40625
83.938698	562559.5
83.944901	2459252.0
84.043999	95137360.0
84.139603	915804.3125
84.146599	2182774.0
84.149803	599238.125
84.151398	407475.6875
85.028	2113342.0
100.3284	237575.703125
101.914101	338241.8125
101.921204	491945.8125
102.054604	16292350.0
102.183899	283805.1875
102.1912	354516.8125
107.229202	220397.5
129.857193	236255.40625
130.049606	12369630.0
131.033493	386417.3125
148.059998	2771560.0
162.361099	185285.40625
185.593201	211332.703125
205.141296	221487.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113663
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113663
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113663
SCANS=558
50.237202	196777.5
55.994999	482655.1875
56.049301	12843680.0
56.105099	456690.09375
56.6241	199987.5
57.033199	222114.0
64.064903	189701.0
64.534897	187375.703125
68.231903	215798.796875
83.944702	1438693.0
84.044098	54562460.0
84.147102	1294813.0
85.028099	1203839.0
101.921303	256990.5
102.054703	8905169.0
102.191597	260159.59375
130.049606	7155071.0
131.033997	229825.09375
148.060196	1479540.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113665
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113665
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113665
SCANS=559
54.560001	154081.40625
56.049301	5636597.0
56.105301	152537.09375
56.667099	141485.59375
56.722401	140495.40625
67.8144	137151.296875
83.944504	718818.5
84.044098	28327670.0
84.147102	728349.3125
85.028099	626363.125
102.054703	4718709.0
115.922699	148293.203125
117.975197	157005.796875
121.612701	153802.59375
130.049606	3547164.0
148.060303	694194.3125
173.515106	145384.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113667
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113667
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113667
SCANS=560
52.730999	8769.610352
53.3008	10726.040039
56.0495	15780.370117
84.044098	2175938.0
85.028198	31015.050781
85.052299	21253.089844
101.768303	11940.089844
102.054703	8401366.0
102.342697	11502.290039
129.636505	34667.878906
129.648697	25073.800781
130.049606	32240800.0
130.452698	19314.890625
130.464706	36091.390625
131.0336	330919.90625
148.060303	921177.625
171.077194	16452.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113668
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113668
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113668
SCANS=561
56.0494	113992.796875
64.954498	86360.90625
67.557899	103828.101562
71.490196	95947.851562
84.044098	6748458.0
85.529297	93492.382812
102.054703	26822620.0
130.049606	112887696.0
131.033798	1064109.0
131.042496	111960.0
139.249207	136067.0
146.149307	115632.101562
148.059799	194254.5
171.076096	497833.8125
173.494797	118299.703125
182.182404	108803.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113670
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113670
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113670
SCANS=562
50.627499	213009.203125
84.044098	3707668.0
92.586197	206206.5
95.071098	200485.09375
96.014297	228953.90625
102.054703	20781730.0
106.305901	234908.0
119.237701	237041.90625
120.934998	203301.90625
130.049606	93490784.0
131.033905	796430.3125
171.075897	361795.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113672
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113672
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113672
SCANS=563
56.0247	144326.09375
66.428902	138950.296875
81.285202	135004.5
84.044197	1261739.0
89.3367	138134.0
102.054703	4640078.0
103.448601	166106.0
130.049606	21129980.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113674
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113674
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113674
SCANS=564
52.185001	39701.761719
52.749802	35113.96875
78.132797	39602.070312
84.044098	464776.90625
84.614502	39096.390625
101.121902	45662.078125
102.054703	1982189.0
119.555603	34738.839844
121.790901	34114.148438
130.049698	8276775.0
131.034195	54828.519531
160.543396	37919.578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113675
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vanillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113675
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113675
SCANS=565
54.046299	1161264.0
63.023102	1235768.0
64.0308	1437982.0
65.033997	10410980.0
65.0383	287689504.0
65.042603	39479208.0
65.044701	10325700.0
74.007004	811610.5
81.033203	3208804.0
82.041	2592351.0
88.312698	794853.5
92.025597	1350385.0
93.033096	44808232.0
93.040497	3773795.0
94.042198	879695.625
95.049301	1838423.0
101.338898	764221.625
109.028	3220726.0
110.035896	30501300.0
110.045303	2126061.0
111.043701	206260704.0
111.053299	13682330.0
111.057297	7102752.0
116.828201	891540.6875
124.051697	1219367.0
125.059402	155872304.0
125.070702	8408352.0
125.075401	5109462.0
153.054306	101029400.0
153.069504	4451037.0
153.075806	3307187.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113677
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vanillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113677
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113677
SCANS=566
64.031097	2078387.0
65.033997	10772350.0
65.0383	310591392.0
65.042603	40948880.0
65.044701	11967780.0
81.033501	2587568.0
82.041397	1650016.0
92.7416	1791994.0
93.033203	56191200.0
93.040497	4281721.0
109.028099	4605285.0
110.035896	31108400.0
110.045097	2167503.0
111.0438	248029904.0
111.053398	15921160.0
111.057198	8337516.0
125.059402	204564400.0
125.070602	10449800.0
125.075401	7181833.0
134.904404	1586179.0
153.054398	137232192.0
156.600204	1640683.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113679
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vanillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113679
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113679
SCANS=567
55.881901	1405461.0
65.033997	9089499.0
65.0383	251851696.0
65.042603	33164600.0
65.044701	9594257.0
72.676201	1519162.0
81.033203	4057053.0
82.041199	2954373.0
84.2304	1324703.0
93.033203	41375288.0
93.040398	2365942.0
93.0439	1630227.0
109.027802	5083179.0
109.035301	1630683.0
110.035896	28249800.0
111.0438	188497504.0
111.053299	12099160.0
111.057297	6881539.0
116.621498	1271739.0
125.059402	148522592.0
125.070702	7977745.0
125.0755	4752232.0
129.1884	1240459.0
153.054398	95712112.0
169.369995	1382809.0
173.498199	2526271.0
198.537903	1457266.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113680
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vanillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113680
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113680
SCANS=568
58.130402	1226252.0
58.8964	1233701.0
65.033997	7916062.0
65.0382	227890096.0
65.042603	29800880.0
65.044601	8237199.0
81.033501	2432220.0
82.041199	1981959.0
88.097099	1360076.0
93.033096	33267970.0
93.040298	1976985.0
99.649597	1093301.0
109.028503	2512639.0
110.035797	24259300.0
111.043701	169837600.0
111.0532	10444030.0
111.057198	5900040.0
119.470001	1109987.0
125.059303	124998304.0
125.070396	6752852.0
125.075401	3964701.0
145.097107	1317193.0
153.054306	74851824.0
194.911301	1221953.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113682
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vanillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113682
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113682
SCANS=569
63.023201	1289261.0
64.711403	884583.375
65.033997	5458709.0
65.0383	157381696.0
65.042603	19892080.0
65.044701	6224680.0
81.033501	2029518.0
82.041496	1760456.0
93.033203	23216730.0
93.040298	1701095.0
95.4272	898850.875
109.028397	2529498.0
110.035896	18094280.0
111.043701	119731200.0
111.053299	7340398.0
111.057297	4184725.0
125.059402	94371056.0
125.070702	4968419.0
125.0755	2811036.0
136.470306	942082.875
148.250793	1063400.0
153.054398	58505980.0
153.639099	1042821.0
170.562103	889944.875
178.3246	967332.375
184.001297	884688.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113683
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vanillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113683
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113683
SCANS=570
53.038898	105049.601562
55.017899	131850.203125
58.577599	96541.640625
62.921299	106166.796875
65.038399	2937179.0
65.042702	293058.8125
87.764702	105536.703125
93.033096	9677449.0
93.040497	726538.8125
97.064301	670282.625
107.048599	604952.375
110.035797	2640481.0
111.043701	33121350.0
111.0532	2187378.0
111.057198	1198098.0
125.059196	383830784.0
125.070503	21382080.0
125.075302	13257860.0
143.069901	261606.90625
148.948807	119882.898438
153.054199	8305987.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113685
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vanillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113685
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113685
SCANS=571
54.5438	1212428.0
56.676899	1001318.0
56.7584	1016235.0
58.5457	1086290.0
65.038498	4160619.0
73.042397	1013862.0
87.217201	1180234.0
93.033302	9675555.0
110.035797	3053088.0
111.043701	39071808.0
111.052902	2461869.0
125.059303	562635072.0
125.070602	30535090.0
125.075302	18660740.0
126.406799	1169530.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113686
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vanillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113686
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113686
SCANS=572
51.2957	1264455.0
53.915798	1353868.0
65.038696	2340556.0
72.3069	1327268.0
82.590698	1197967.0
93.033203	7105866.0
106.310699	1408291.0
110.036499	2451105.0
111.043701	34528760.0
111.053101	2097914.0
125.059303	512716192.0
125.070602	27247640.0
125.075302	17320420.0
126.534401	1550210.0
150.486496	1388165.0
173.494995	3027091.0
176.755402	1393670.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113688
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vanillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113688
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113688
SCANS=573
63.7328	820956.125
65.038803	1973867.0
67.386299	941883.8125
83.215599	913294.875
93.033203	6556565.0
110.0364	1130998.0
111.043701	22077470.0
111.053001	1221574.0
125.059402	335425600.0
125.070602	18630620.0
125.075401	11775250.0
130.167694	995210.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113690
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vanillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113690
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113690
SCANS=574
65.038803	1224326.0
93.033203	4379166.0
108.835197	535903.125
110.036201	894332.125
111.0438	15224930.0
111.053001	1261171.0
125.059402	222400304.0
125.070602	12270400.0
125.075401	7358705.0
125.986198	542291.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113692
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vanillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113692
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113692
SCANS=575
63.022499	3696.379883
64.030403	4674.140137
65.0382	991222.5
81.033203	9512.769531
82.041	9134.910156
83.481201	3632.27002
93.033096	149417.796875
103.384102	3381.22998
107.048897	4475.069824
109.028099	6380.759766
110.028	5523.790039
110.035896	84071.40625
111.043602	671572.375
122.564499	3633.600098
125.059402	326345.40625
134.059692	15256.509766
153.054398	140475.0
153.068604	6306.660156
173.515594	5062.890137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113693
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vanillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113693
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113693
SCANS=576
54.537399	7596.629883
65.038101	1717793.0
76.823997	5634.259766
81.032997	13046.469727
82.040901	15776.790039
93.032997	385409.40625
102.433701	5961.470215
109.027802	15737.919922
110.035698	160957.09375
111.043503	1050476.0
125.059196	577725.1875
125.0681	6134.0
134.059799	33727.460938
153.054306	222202.09375
153.068893	13109.259766
175.814102	6381.939941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113695
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vanillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113695
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113695
SCANS=577
50.404701	4021.850098
52.254501	5966.830078
53.3829	4717.990234
64.973602	7000.529785
64.977203	5938.97998
64.980698	7914.629883
65.0382	1178473.0
65.101097	8504.719727
65.104599	5271.439941
73.704201	5375.470215
81.033096	14474.269531
82.041	6327.839844
93.032997	241095.59375
109.027901	9929.450195
110.027802	7897.689941
110.035797	111243.601562
110.044403	6551.290039
111.043602	810870.6875
125.059303	411199.59375
125.068199	5396.899902
134.059296	19814.609375
153.054306	183936.203125
169.278198	4708.640137
169.949203	5033.149902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113697
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vanillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113697
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113697
SCANS=578
50.103901	5697.089844
60.177299	6770.77002
64.970596	29396.529297
65.0383	984729.1875
65.108398	25544.640625
66.402802	5935.029785
68.7547	6408.879883
81.033203	8205.839844
82.0411	9234.169922
88.226601	6267.939941
92.025398	6276.279785
93.027298	7972.689941
93.033203	137054.703125
105.191299	6532.569824
109.028	9798.070312
110.035896	102715.5
110.892601	18234.390625
111.043701	649860.3125
111.199501	12931.55957
125.059402	308346.0
134.059692	28462.630859
153.054398	127421.601562
167.683594	6674.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113698
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vanillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113698
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113698
SCANS=579
53.737	4128.589844
60.196301	3918.959961
64.970596	13060.480469
65.038498	518619.09375
65.102501	5102.620117
65.108803	13736.839844
81.033501	5302.819824
82.041298	4555.779785
90.200203	3496.22998
93.033501	62437.929688
109.028801	6286.700195
110.036301	45130.179688
110.892197	5312.759766
111.043999	316237.8125
111.200203	5621.189941
125.0597	144675.5
134.059998	9017.44043
135.758499	3950.290039
153.054794	51725.800781
170.113907	3462.050049
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113700
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113700
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113700
SCANS=580
51.445	1182638.0
64.182602	1339537.0
70.9487	1260757.0
74.0233	8130249.0
74.276299	1346480.0
91.053802	45817808.0
91.060997	4295545.0
95.049202	1914740.0
97.635101	1556789.0
103.054199	3174398.0
105.070297	3012616.0
115.053802	65106632.0
116.049103	3239601.0
116.0616	5218008.0
117.0569	40367232.0
117.069298	19982680.0
118.064697	327815488.0
118.075203	18086170.0
118.079399	12493580.0
127.054497	2657273.0
128.049606	3347795.0
128.059998	1449547.0
129.056595	1521926.0
130.064804	37005780.0
131.073105	1489218.0
131.329895	1195596.0
132.080505	66406152.0
132.0923	2474535.0
140.049805	3551709.0
142.064804	37574728.0
143.072601	81952848.0
144.0448	2877085.0
144.080505	98990512.0
144.093903	3482268.0
144.100006	2956313.0
145.064194	4112199.0
146.059692	344676992.0
146.074097	12783370.0
146.0802	10348930.0
146.9254	1527838.0
155.059906	9126358.0
158.083893	1481417.0
159.0914	41755080.0
160.075394	9416760.0
170.059799	38183540.0
173.477707	2659508.0
188.070297	492351008.0
188.100693	13131260.0
205.097107	9715970.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113702
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113702
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113702
SCANS=581
54.137001	1957936.0
70.663597	1700710.0
74.0233	7350512.0
80.417999	1599283.0
87.953903	1594251.0
89.039001	1938451.0
91.053902	38620500.0
91.060799	2964848.0
95.049103	1844925.0
105.069603	2639592.0
115.053902	56635400.0
115.064102	4385330.0
116.049004	2327016.0
116.061798	6070358.0
117.056999	38156340.0
117.069397	17413180.0
118.064796	295549600.0
118.075302	18178040.0
118.079597	10835460.0
128.049606	2061871.0
128.060394	1782255.0
130.064804	34964920.0
131.073395	1917264.0
132.080597	60023080.0
132.092606	3375876.0
140.048996	2272686.0
142.065002	36320800.0
143.072693	77113536.0
144.045105	4230101.0
144.080597	87180304.0
144.094299	3237602.0
145.065201	3279931.0
146.059799	339755904.0
146.074097	14044130.0
146.079895	11718530.0
155.059998	9057377.0
159.0914	42977072.0
160.075607	7380966.0
170.059906	34996180.0
188.070404	480201408.0
188.100494	12779460.0
203.652802	2068003.0
205.097397	7301416.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113703
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113703
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113703
SCANS=582
55.515301	1771659.0
58.5191	2457043.0
63.349899	1755170.0
74.023201	8135370.0
83.265297	1631782.0
91.053902	39222860.0
103.054497	2729930.0
104.049202	1882671.0
105.069901	2660885.0
115.053902	51159832.0
116.049202	2715837.0
116.062401	3046015.0
117.056999	41371220.0
117.069397	24142330.0
118.064796	320292992.0
118.075302	18267710.0
118.079498	11273210.0
130.064804	37710540.0
131.072998	2739329.0
132.080505	67952232.0
132.092606	2503802.0
140.048492	2411566.0
142.064804	36289620.0
143.072693	74319192.0
144.044907	2903768.0
144.080505	86981680.0
144.094101	2905066.0
146.059692	333291584.0
146.074097	13825500.0
146.080002	10632750.0
147.895905	2131735.0
155.059906	9488285.0
159.0914	39839152.0
160.075394	11445170.0
170.059906	36406008.0
170.233093	1985586.0
188.070404	471489504.0
188.100403	12461710.0
205.097504	7359249.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113705
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113705
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113705
SCANS=583
52.494499	1749918.0
57.730999	1857435.0
59.060001	1768038.0
74.0233	5011636.0
74.027702	1866819.0
91.053902	22029240.0
91.308296	1657649.0
115.053902	39847540.0
116.062798	2907499.0
117.057098	22920230.0
117.069298	12914600.0
118.064796	198997696.0
118.075302	10460350.0
118.079498	7613354.0
130.064804	21521190.0
132.044205	1982121.0
132.080597	37972328.0
142.064896	21261550.0
143.072693	47663900.0
144.044205	1913151.0
144.080597	57824060.0
144.094193	2116315.0
145.065506	2179508.0
146.059799	204118000.0
146.074097	8277732.0
146.080002	6694097.0
155.059998	4420439.0
159.0914	27169810.0
160.075699	6372550.0
170.059998	22389970.0
183.617203	1860507.0
188.070404	323227584.0
188.100494	8193094.0
205.096603	7058292.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113707
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113707
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113707
SCANS=584
74.023697	1902100.0
91.053902	12204550.0
115.053802	21154140.0
116.061897	1217407.0
117.0569	11350050.0
117.069603	5925041.0
118.064796	94742144.0
118.075203	5186292.0
130.064804	9726400.0
132.080505	20766860.0
142.064804	11749010.0
143.072601	24855290.0
144.080505	27144350.0
146.059692	104941600.0
146.074097	3847552.0
146.079895	3877192.0
155.060806	1890323.0
159.091293	11942200.0
160.0755	3118765.0
170.059692	10947220.0
188.070404	158194304.0
188.100494	3933662.0
205.097702	2664763.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113709
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113709
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113709
SCANS=585
51.022999	41538.160156
63.023102	53314.671875
65.039001	33127.621094
77.039101	53148.890625
86.9132	33723.171875
86.9189	68505.367188
89.038902	98284.28125
91.053902	41907.089844
115.054703	300499.09375
117.0578	128016.101562
118.064796	102560.203125
130.065598	141569.203125
132.079697	390861.59375
142.064896	80894.976562
143.072906	437104.5
144.079605	71111.257812
146.058899	438783.0
159.090607	852496.8125
170.059006	104943.296875
187.064697	61072.988281
188.069107	270825600.0
188.099396	7183720.0
202.076599	1339.530029
205.095795	24568850.0
205.130402	607915.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113710
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113710
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113710
SCANS=586
64.561798	1399061.0
68.763901	1437371.0
159.091599	3218403.0
176.668503	1892176.0
188.070404	1203841024.0
188.100494	31199960.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113712
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113712
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113712
SCANS=587
75.358597	2026076.0
83.510399	1648185.0
93.825699	1603726.0
107.196198	1714912.0
118.439301	1665312.0
142.378693	1958069.0
159.092896	2992266.0
173.497192	2515470.0
188.070496	811697984.0
188.100693	19993680.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113713
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113713
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113713
SCANS=588
118.0625	924229.375
141.226395	983816.625
155.967896	1062117.0
173.496307	1936072.0
188.070602	109165800.0
188.100601	3385842.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113715
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113715
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113715
SCANS=589
63.183899	9227.5
110.439102	9413.05957
115.055397	31553.470703
117.058098	14281.730469
118.065102	24097.789062
130.065903	14763.259766
132.080704	84184.296875
142.067093	11784.290039
143.074097	38035.019531
146.059998	79776.4375
159.091705	163761.09375
187.063797	22404.109375
187.351501	42516.480469
187.373505	34834.140625
188.070496	43914220.0
188.446899	13133.679688
188.469406	15908.69043
188.771301	40055.910156
188.793396	41162.601562
205.097397	762237.625
206.099899	43639.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113716
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113716
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113716
SCANS=590
53.3689	105021.703125
73.995399	119910.0
83.232803	103768.296875
83.6689	98841.953125
115.054604	164244.703125
117.059196	118701.703125
118.065399	145295.5
119.108398	117108.0
132.081207	241704.296875
146.060394	162906.0
159.091507	474182.40625
159.742798	112141.898438
173.497604	117047.101562
187.355301	142398.0
188.070602	140113200.0
189.073196	129178.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113718
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113718
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113718
SCANS=591
63.671101	362997.6875
65.392502	374525.59375
70.0186	333600.90625
70.216003	312352.90625
94.5644	337370.8125
100.664001	335526.09375
139.152496	374324.90625
159.091705	500831.8125
167.158997	345857.40625
173.498596	425894.90625
188.070404	185445104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113720
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113720
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113720
SCANS=592
57.625999	391271.59375
72.918503	277893.5
81.669403	297391.40625
102.031799	318185.6875
107.550102	342166.90625
109.905098	320144.8125
122.359703	325442.6875
188.070297	50179260.0
211.583801	364614.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113722
PEPMASS=205.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113722
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113722
SCANS=593
60.1245	123537.601562
79.025002	138844.5
83.1203	111391.101562
188.070496	10211330.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113723
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113723
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113723
SCANS=594
51.0233	427195.40625
52.220901	158848.703125
55.014301	462350.6875
55.0177	14038880.0
55.021099	2288364.0
55.022701	464530.1875
56.049301	10202000.0
56.052799	1568408.0
57.033298	672497.125
57.057499	322284.90625
65.038498	1018268.0
67.054001	2198884.0
67.058403	293852.1875
69.033302	155675.90625
74.059898	654199.625
75.044197	149617.203125
76.982101	166449.59375
77.038597	796129.125
78.046204	1729706.0
78.051903	316878.3125
79.054001	5052462.0
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80.049698	356435.09375
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90.0467	221427.40625
91.054001	15154880.0
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92.062103	351829.40625
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93.069603	1645808.0
94.0411	1092778.0
94.065002	1478701.0
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102.0466	324920.90625
103.054001	6620629.0
103.062401	416150.6875
104.049301	2410812.0
104.057404	140361.703125
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104.069397	124153.398438
105.033401	1270008.0
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106.041199	1861209.0
106.065102	235127.59375
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115.0541	3235070.0
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117.057297	946698.5
117.069702	3085712.0
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133.052002	467983.09375
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136.075607	24084130.0
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150.0923	191302.796875
151.075699	734484.375
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153.091003	3439666.0
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159.080093	626152.875
160.075897	205020.203125
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162.108002	5534728.0
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164.103806	430611.5
165.091202	1574473.0
173.476395	305211.40625
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178.086395	1040607.0
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180.078094	2603440.0
192.1026	231431.40625
194.117706	420215712.0
194.148499	11281660.0
195.1017	6676171.0
212.128403	5481614.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113725
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113725
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113725
SCANS=595
55.001301	3892706.0
55.017601	27253970.0
56.049198	27222330.0
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78.046402	6555168.0
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91.053802	33326400.0
91.083702	3440089.0
93.070198	4312774.0
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102.443199	3444305.0
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104.049202	6123250.0
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105.044701	8949631.0
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115.054703	6422497.0
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120.056801	5358000.0
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130.064697	20558910.0
131.049103	7948864.0
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133.064697	9005344.0
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135.080307	45731240.0
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194.138596	41120912.0
194.147903	33032510.0
195.101501	21696630.0
212.128098	17394400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113727
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113727
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113727
SCANS=596
55.0177	30972850.0
55.020901	7675006.0
56.049198	23580240.0
58.768101	3440459.0
62.324902	3180817.0
78.046204	4300179.0
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103.053703	17815470.0
104.0495	10466090.0
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115.053802	5446184.0
117.069603	9262101.0
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119.048698	20307840.0
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120.057198	5743032.0
121.064499	71442976.0
123.043701	123307104.0
123.054703	6849079.0
130.064804	23912970.0
131.049393	9501090.0
131.072693	80503032.0
132.044205	36869960.0
132.056396	8667922.0
132.081207	6266845.0
133.064896	7304323.0
134.072693	7050531.0
135.0802	40135728.0
136.075394	66399100.0
137.059494	45288040.0
138.067307	156347104.0
145.065506	4567845.0
146.059692	25357900.0
146.072906	6371791.0
147.043793	35549032.0
147.067596	231488496.0
147.082108	10987410.0
148.075195	32674500.0
149.095993	13602810.0
153.091995	7560806.0
158.695694	4062838.0
161.059494	23175980.0
162.0672	74238544.0
162.091202	358483392.0
163.075104	33312150.0
163.091507	4889305.0
163.098907	12514730.0
164.070404	93095264.0
177.090698	15836780.0
178.085403	4526726.0
179.093903	186060496.0
180.078598	8121884.0
194.117401	1169385984.0
194.138596	37290620.0
194.1483	32966140.0
195.101593	20637870.0
207.904495	4060368.0
212.127396	15229920.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113728
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113728
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113728
SCANS=597
55.0177	28664410.0
55.020901	7505637.0
56.049301	22349570.0
62.2379	3556022.0
67.054497	3858766.0
79.053902	10587400.0
91.053902	31681710.0
94.064903	5113027.0
95.048698	16133610.0
103.053802	17198400.0
104.0494	5894219.0
104.062401	3856065.0
105.044502	8369224.0
105.069504	27329620.0
106.040802	4342532.0
107.049103	6989462.0
108.057198	4118188.0
109.064201	12194260.0
110.073097	3824420.0
115.054703	6884474.0
117.058197	3999022.0
117.069397	9040560.0
118.064903	28596270.0
119.048798	19540980.0
119.072601	37915952.0
120.0569	6537946.0
121.064499	68625208.0
123.0438	111478200.0
123.054802	5347584.0
123.486702	3587635.0
130.064804	22174400.0
131.0495	6824690.0
131.0728	74824624.0
132.044098	36653368.0
132.080994	7005745.0
133.065308	5784787.0
134.0728	7299903.0
135.080093	40918552.0
136.0755	56532592.0
137.059402	41598260.0
138.067307	152814896.0
141.170807	3542225.0
145.066193	5611712.0
146.059799	23259080.0
146.072906	8364473.0
147.043701	34565060.0
147.067596	257149408.0
147.082108	11311940.0
148.0755	25532220.0
149.095901	11241500.0
153.091599	5793085.0
155.060394	4057844.0
158.071503	5505199.0
161.059601	22946320.0
162.067307	72667232.0
162.091202	351124992.0
162.115097	10054940.0
163.075195	26169150.0
163.099701	10450980.0
164.070404	83180304.0
165.090897	5635831.0
177.090805	12149430.0
179.093994	183182208.0
180.077194	10116810.0
194.117493	1053664000.0
194.148102	29939920.0
195.1017	17906110.0
212.128098	19661540.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113730
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113730
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113730
SCANS=598
51.556301	3655988.0
55.0177	21966410.0
56.049301	20754480.0
56.0648	3064689.0
72.189697	3177849.0
79.053902	9840268.0
91.054001	30991530.0
95.048897	17078310.0
100.959602	3544716.0
103.053802	15149720.0
104.061897	3106495.0
105.033302	5007582.0
105.044296	3872125.0
105.069603	24376040.0
106.0411	4089831.0
109.064499	11704720.0
115.054398	6889043.0
117.070503	6306550.0
118.064903	29279960.0
119.048897	13299890.0
119.072701	39305280.0
120.0578	4079340.0
121.064499	64879480.0
123.0438	106547200.0
123.054703	6322269.0
124.051903	4065934.0
130.064896	21308570.0
131.049606	5080292.0
131.0728	68957584.0
132.044205	29981890.0
132.080994	4852285.0
133.065201	4226586.0
134.072693	5517532.0
135.080505	31408560.0
136.0755	53098580.0
136.087708	4473492.0
137.059601	37434220.0
138.067398	126030096.0
145.065399	5667736.0
146.059998	21305560.0
146.073196	7571898.0
147.044006	37261740.0
147.067703	219579104.0
147.082199	10918710.0
148.075607	23717150.0
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153.091003	6806258.0
158.071198	3281388.0
161.059601	18337080.0
161.084595	5440220.0
162.067505	60452000.0
162.091293	341460992.0
162.115097	11945730.0
163.075104	26756370.0
163.099396	13842160.0
164.070602	78587984.0
177.091293	11800490.0
179.093994	169505408.0
180.078293	6153878.0
194.117599	1092530944.0
194.139008	35236000.0
194.148407	35338640.0
195.102097	15489380.0
212.128204	18770680.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113731
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113731
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113731
SCANS=599
55.018501	126932.101562
57.0578	275367.0
73.194702	117546.5
89.742401	193899.40625
89.748299	153676.0
91.054604	198534.5
100.716202	140461.90625
123.0457	193652.59375
151.076096	276126.5
161.060593	183128.59375
162.091705	600313.875
163.074493	723218.875
179.093704	1210584.0
192.101196	282488.40625
193.330597	321837.0
194.117004	984739904.0
194.138199	30582500.0
194.147797	26570580.0
195.100693	13461690.0
212.127594	52486928.0
212.163895	1299513.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113733
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113733
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113733
SCANS=600
57.057899	247143.703125
71.110001	206644.5
77.439697	172504.703125
91.055298	193395.703125
151.076797	477631.3125
162.092499	373136.3125
163.074203	543392.3125
179.094498	1393349.0
193.330902	548592.375
194.117401	1129543040.0
194.138504	36410820.0
194.1483	31646530.0
194.910202	482760.5
195.101303	16942900.0
212.128098	10648300.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113734
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113734
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113734
SCANS=601
53.909698	3858100.0
60.035599	3550380.0
81.553802	3484357.0
89.971603	3328933.0
125.649597	3186639.0
169.614395	3649921.0
188.812897	3619273.0
194.117493	2119456000.0
194.148407	57416160.0
195.101501	28009930.0
205.587006	3487652.0
221.073196	3625512.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113736
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113736
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113736
SCANS=602
60.9631	2445879.0
68.692596	2635233.0
83.604698	2563672.0
194.117401	1467403008.0
194.1483	39860872.0
195.101105	17914090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113737
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113737
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113737
SCANS=603
53.308102	2143528.0
79.754097	2448064.0
102.074501	2439461.0
131.781494	2591069.0
179.095001	3396819.0
194.117493	1161518976.0
194.138901	43230608.0
194.1483	34896180.0
195.101395	17514360.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113739
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113739
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113739
SCANS=604
51.641102	1266380.0
55.0177	16493070.0
56.0494	12709360.0
61.845402	1247550.0
67.054199	2708618.0
78.046204	1325679.0
79.0541	3870691.0
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91.0541	18604240.0
93.056999	1884682.0
93.069702	2264367.0
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102.231201	1345726.0
103.054001	7084350.0
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115.054199	2747943.0
117.069603	3673697.0
118.064903	13573690.0
119.049103	5973904.0
119.0728	18853950.0
120.057297	2676920.0
121.064598	26680760.0
123.0439	47292872.0
130.065002	8336945.0
131.049301	2492165.0
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132.044403	14878470.0
132.080994	1879600.0
133.064697	2885498.0
134.072495	1859241.0
135.080307	13099620.0
136.075607	22284430.0
136.087296	1403177.0
137.059601	13266690.0
137.854904	1356509.0
138.067398	48496320.0
145.064499	1792912.0
146.059998	9226600.0
146.071594	2463502.0
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147.306793	1508487.0
148.075607	7221635.0
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153.090897	2784481.0
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161.059906	6444986.0
161.821304	2237359.0
162.067398	21100060.0
162.091293	109292304.0
162.367203	1651820.0
163.075394	7186707.0
163.098602	2335702.0
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177.090897	3382940.0
179.093994	50923600.0
193.723297	1219384.0
193.764999	2840149.0
194.117706	200276704.0
194.462997	1265988.0
194.479599	1937711.0
195.1008	2933667.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113740
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113740
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113740
SCANS=605
55.015202	1315716.0
55.017502	15806280.0
56.049099	11861560.0
65.038399	1552981.0
67.053802	3388390.0
78.046097	1760073.0
79.053703	5628702.0
81.0569	1557312.0
91.053703	17283690.0
93.0569	1567708.0
93.069901	1983618.0
95.048599	8887751.0
103.053802	7284727.0
104.049103	3179827.0
105.044502	1527220.0
105.069504	8953607.0
106.537201	1098141.0
107.048897	3118179.0
108.056702	1222306.0
109.0644	5451724.0
115.053596	3024830.0
116.061501	1405024.0
116.739502	1199514.0
117.069298	2504271.0
118.064598	13206330.0
119.048599	6961858.0
119.072403	20282630.0
120.056099	2899183.0
121.064301	28444420.0
122.618599	1134409.0
123.043503	50204560.0
130.064697	9742226.0
131.048798	2347675.0
131.072403	30445490.0
132.043793	13772350.0
132.055496	2335056.0
132.080093	3282303.0
133.063904	1962077.0
134.071899	1221155.0
135.079697	13715980.0
136.063995	2221309.0
136.075104	31094180.0
137.059204	15976260.0
138.066895	54504088.0
146.059601	8681471.0
146.071503	2035529.0
146.834	1395514.0
147.043594	12749380.0
147.067307	87663520.0
148.075104	9097356.0
149.045807	1154576.0
149.095398	3264045.0
153.090302	2905527.0
161.059006	8343524.0
162.067001	27389550.0
162.090805	122406800.0
163.074707	7140380.0
163.099106	3343992.0
164.070007	28036650.0
165.090897	1493241.0
177.090195	3688551.0
179.093399	51596408.0
180.076797	1836307.0
193.763901	2209653.0
194.117096	214367200.0
194.479706	1732424.0
195.100693	2609031.0
214.923294	1294455.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113742
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113742
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113742
SCANS=606
55.017899	15667690.0
55.318802	1116263.0
56.0495	12706380.0
65.038597	1739192.0
68.645203	1210943.0
79.054298	4334335.0
89.155098	1194088.0
91.054199	15571870.0
93.057503	1486515.0
93.069603	1272443.0
95.049004	9200287.0
95.340599	1279350.0
102.234802	1108751.0
103.054298	4221945.0
104.049202	1389926.0
104.062599	1142821.0
105.044701	2263081.0
105.069901	9541797.0
107.049599	2541215.0
108.0569	2422574.0
109.064796	5674778.0
115.054604	1780187.0
117.057297	1777374.0
117.07	4059080.0
118.065102	12217530.0
119.049004	6828793.0
119.072899	15646980.0
119.083	1847958.0
120.056702	2921347.0
120.0812	1467837.0
121.064697	29551530.0
123.043999	45906860.0
124.052101	1519177.0
130.065094	9393630.0
131.049805	2852895.0
131.072906	31662140.0
132.044403	13761340.0
132.080902	2333222.0
133.065399	1357152.0
134.072495	1484124.0
135.080399	14407330.0
136.075806	22860420.0
137.059692	17113980.0
138.067505	58472240.0
145.064407	1623697.0
146.059998	11123880.0
146.072601	2897072.0
147.044205	12749470.0
147.067795	89870976.0
148.075897	9114242.0
149.058594	1612154.0
149.095993	4611520.0
153.0914	3988712.0
158.071396	1515441.0
161.059906	6693024.0
161.082397	1387476.0
162.067398	25156090.0
162.0914	126453200.0
162.3685	1308521.0
163.075394	10601380.0
163.099396	3496606.0
164.070694	29094270.0
165.090607	1267168.0
167.535797	1188060.0
173.515594	1472363.0
177.090897	4630419.0
179.094101	59508248.0
180.078094	1149017.0
193.747406	1164868.0
193.765198	2719376.0
194.117599	248497408.0
194.479904	3069923.0
195.101395	3523350.0
204.235901	1283651.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113743
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113743
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113743
SCANS=607
55.0177	18628840.0
56.049301	11974390.0
67.0541	2350071.0
76.192101	1009365.0
78.045998	2156700.0
79.053902	5732306.0
81.057198	1636714.0
81.6334	982360.125
89.209297	942240.0
91.0541	16459880.0
92.315498	965762.1875
93.057098	1732598.0
93.069702	1286991.0
95.049004	9924385.0
103.054001	7696631.0
103.5466	1171292.0
104.049103	3145983.0
104.061699	1541659.0
105.033699	1777347.0
105.044403	2231941.0
105.069702	10629840.0
106.041298	1407016.0
107.049301	2249814.0
108.056801	2501903.0
109.0644	5351850.0
115.053902	3008936.0
117.057404	1119482.0
117.069901	3366797.0
118.064903	14110330.0
119.048798	6825056.0
119.072701	18168410.0
120.056999	1715187.0
120.0812	1545210.0
121.064598	26532610.0
122.072899	1113524.0
123.0439	53607552.0
130.065094	11168140.0
131.048996	3007896.0
131.0728	32149400.0
132.044296	12923570.0
132.056305	1632998.0
132.080597	2146874.0
134.072495	1846875.0
135.080307	13604890.0
136.075607	22475030.0
137.059494	15459900.0
138.067307	54502808.0
145.064102	1518121.0
146.059799	7538894.0
146.072693	2938214.0
147.044006	13395910.0
147.067703	85436000.0
148.075699	9978067.0
149.060104	1360212.0
149.096298	3964065.0
151.074997	1079101.0
153.091095	4338864.0
161.059692	7051047.0
161.822296	1155925.0
162.067307	21618450.0
162.091293	124789000.0
163.075104	7981457.0
163.099396	4090006.0
164.070496	26750120.0
173.201004	1349768.0
177.090698	3555003.0
179.093903	53168540.0
180.078003	2256081.0
193.765396	2220987.0
194.117599	229459200.0
194.479996	1600269.0
195.101807	1610328.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113745
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113745
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113745
SCANS=608
55.017899	14386270.0
56.0495	11516490.0
62.541599	1249256.0
67.054199	1715603.0
68.573097	1233818.0
79.054199	2683468.0
85.626099	1448657.0
91.054298	15678550.0
93.069901	2264005.0
94.041298	1638444.0
95.049004	7149719.0
103.0541	8049669.0
104.0495	1915843.0
105.069901	9062900.0
106.041298	1291683.0
107.049004	3780447.0
108.143501	1332643.0
109.064903	5503825.0
115.053902	1743960.0
117.069801	3156385.0
118.065102	12743370.0
119.049004	6434271.0
119.057297	1282233.0
119.072899	18003440.0
120.056602	2197594.0
121.064796	26889200.0
123.043999	44005952.0
130.065094	9727675.0
131.048904	1921418.0
131.072998	31965090.0
132.044205	13824280.0
132.055298	2292290.0
132.080307	2619843.0
133.064407	1617791.0
134.073105	1715572.0
135.080399	16118600.0
136.075699	24213520.0
136.429199	1464024.0
137.059692	18192960.0
138.067505	54915720.0
145.064804	2572813.0
146.059692	7663550.0
146.072296	3040383.0
147.044205	13563860.0
147.067795	85523240.0
148.075699	10920880.0
149.095993	4732283.0
153.091003	3511735.0
161.059692	6090042.0
162.067505	25393330.0
162.0914	130387904.0
163.0755	8121332.0
163.099503	4044860.0
164.070694	28336640.0
177.091293	4524719.0
179.094101	63305200.0
180.077698	2481680.0
193.763199	1905232.0
194.117706	240722592.0
194.481705	1986366.0
195.101105	2008373.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113747
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113747
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113747
SCANS=609
55.585098	3098.340088
65.957199	3689.939941
75.494797	3634.699951
109.425201	3989.98999
194.117599	1522939.0
195.101303	19528.669922
195.119293	4747.649902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113748
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113748
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113748
SCANS=610
58.278198	3450.439941
67.305702	3681.689941
88.510399	3268.689941
187.683304	4581.240234
193.384506	3739.830078
194.117493	1707702.0
195.101807	19492.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113750
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113750
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113750
SCANS=611
71.752403	3517.01001
100.726097	3237.110107
156.820694	3439.0
193.755402	5188.180176
194.117493	1768835.0
195.101501	24864.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113751
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113751
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113751
SCANS=612
70.979401	3286.820068
71.013702	4005.600098
81.1343	3410.709961
85.344498	4222.02002
87.231796	3396.26001
117.704903	3433.800049
194.117493	1427592.0
195.1017	14985.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113753
PEPMASS=212.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methoxamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(c1cc(ccc1OC)OC)O)N
INCHI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
INCHIAUX=WJAJPNHVVFWKKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113753
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113753
SCANS=613
53.039501	3673.649902
66.880898	3146.459961
70.529503	3333.340088
80.595901	3880.669922
80.772797	3198.790039
99.810402	4123.120117
114.146698	3488.179932
115.725899	3412.530029
132.634598	3753.73999
194.117493	1477848.0
195.101303	16862.269531
195.120605	7626.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113754
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113754
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113754
SCANS=614
55.0541	5111593.0
56.771801	1114890.0
57.033501	1604023.0
57.069599	10551480.0
57.073299	2609239.0
65.038597	1555456.0
67.053902	26121190.0
67.058403	3247940.0
69.073097	1242704.0
76.217201	1218111.0
85.064499	10259340.0
103.075798	2459941.0
109.050697	5269661.0
110.034599	24916700.0
128.045197	21374930.0
134.0457	4498386.0
135.029999	31936060.0
135.042297	1390506.0
136.014206	2725065.0
152.056503	521280992.0
152.071899	19535950.0
152.078201	14745080.0
153.040497	133492896.0
153.055496	6173794.0
153.062195	3467671.0
154.025101	2329671.0
167.056793	1756483.0
254.124893	220021408.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113756
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113756
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113756
SCANS=615
55.0541	7209985.0
57.033501	3092424.0
57.069599	15737450.0
64.434402	1488608.0
65.038498	1746951.0
67.053902	28431700.0
67.058403	3800776.0
68.628998	1814538.0
75.233002	1605030.0
85.064499	10530520.0
89.2705	1783015.0
90.874603	1608353.0
103.0755	2557777.0
107.034599	1900315.0
109.050598	6370339.0
110.034599	28332860.0
128.045197	21298620.0
131.785599	1708057.0
134.045898	4242349.0
135.029907	33359850.0
136.014297	2760572.0
152.056396	705409472.0
152.071899	24357820.0
152.078094	19812090.0
153.040405	151629792.0
153.055496	6077017.0
153.061905	4471820.0
154.025406	3357178.0
205.8311	1874052.0
213.060196	1642569.0
238.263596	1763050.0
254.124802	338578496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113757
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113757
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113757
SCANS=616
55.028999	2733357.0
55.0541	6648191.0
56.689602	1711468.0
57.069599	13362700.0
57.073101	4596352.0
64.470596	1819020.0
67.053902	30164260.0
67.058403	3791943.0
85.064499	11334850.0
94.066902	1708747.0
103.075302	2617815.0
107.034897	2872470.0
109.050598	5177293.0
110.034599	31531940.0
117.5625	1860407.0
125.072098	2001328.0
128.044998	25391760.0
134.045898	5193880.0
135.029907	33681860.0
136.014008	2142875.0
152.056396	721038720.0
152.071793	25955490.0
152.078201	20985070.0
153.040405	159076000.0
153.055298	7804379.0
154.024796	2643032.0
167.056	2700613.0
198.851593	2294432.0
254.124802	350347712.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113758
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113758
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113758
SCANS=617
50.467602	1496930.0
53.6292	1546726.0
54.082802	2144620.0
55.054001	5505046.0
57.069698	9786744.0
61.418499	1624744.0
62.560001	1759507.0
67.053902	22642300.0
67.058296	2803873.0
85.0644	7917561.0
103.075699	2061206.0
103.397797	1713239.0
109.050797	3193608.0
110.0345	20752690.0
117.980904	1765353.0
128.045105	18786990.0
131.789001	2050293.0
134.046494	3339431.0
135.029907	26984220.0
136.014694	2884576.0
152.056396	458848992.0
152.071793	16984820.0
152.078293	14205410.0
153.040405	118875400.0
153.055298	5065830.0
153.062302	2715581.0
153.314697	1833212.0
154.024902	2271523.0
167.056	1870709.0
173.496094	11893170.0
254.124802	228440400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113760
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113760
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113760
SCANS=618
51.542198	1272698.0
55.054298	2406610.0
56.219898	1432435.0
56.731499	1464931.0
57.069599	6463519.0
62.067001	1386576.0
67.053902	11083400.0
73.518303	1386401.0
85.064499	4785038.0
90.409103	1340424.0
102.123001	1323468.0
109.050598	2310395.0
110.034599	10160270.0
128.045197	6861490.0
128.994904	1557296.0
134.045898	2431636.0
135.029907	11325340.0
152.056396	244084496.0
152.071899	8683275.0
152.078094	6630208.0
153.040405	51221912.0
249.184494	1410889.0
254.124802	120984800.0
262.407593	1626929.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113761
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113761
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113761
SCANS=619
73.623802	906295.8125
77.504204	872986.625
79.160599	910814.375
84.344398	1036605.0
103.075203	1726162.0
129.456207	1106746.0
152.056305	989990528.0
152.071793	34294392.0
152.078094	28622560.0
153.0401	2904908.0
170.108795	1040208.0
171.744095	966544.5
173.476395	2838260.0
178.234802	1054778.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113763
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113763
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113763
SCANS=620
84.492798	1250440.0
115.913696	1308254.0
152.056503	1002553984.0
152.071793	37687900.0
152.078003	29002470.0
153.0401	4969888.0
191.791702	1344742.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113764
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113764
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113764
SCANS=621
114.673897	2186750.0
152.056396	892074624.0
152.071899	32032770.0
152.078094	26663820.0
173.473297	3618338.0
197.272705	1739076.0
200.880997	1925762.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113766
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113766
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113766
SCANS=622
75.971603	1283201.0
117.741997	1344782.0
124.218399	1329572.0
127.739502	1466921.0
152.056503	157577504.0
152.071793	5706298.0
152.078003	4968375.0
197.481201	1350364.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113767
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113767
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113767
SCANS=623
71.142303	288230.6875
73.792099	308276.8125
80.0186	321556.3125
152.056396	15995000.0
152.071594	624369.8125
203.048401	316399.8125
261.726013	429604.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113769
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113769
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113769
SCANS=624
52.1614	269636.3125
55.029099	344432.3125
55.0541	2398242.0
57.033401	455555.8125
57.069698	4872485.0
65.038399	521489.90625
67.050201	470583.6875
67.054001	9085250.0
72.814598	270740.3125
82.040001	414650.1875
85.064598	3389792.0
103.0756	409547.40625
104.092201	219680.296875
107.0354	443872.0
109.050598	1876893.0
109.884697	338875.6875
110.034698	8142328.0
128.045395	4146577.0
134.046097	1037878.0
135.029999	11775000.0
136.013794	496106.6875
151.798492	512901.09375
151.814407	1870581.0
152.056595	120746000.0
152.307693	1942982.0
152.794907	406902.59375
153.040695	24495350.0
154.024994	557704.375
175.355194	248019.40625
254.125198	9115091.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113770
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113770
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113770
SCANS=625
55.053902	2404838.0
57.033298	966162.375
57.069599	4945378.0
60.606499	363823.0
65.0382	867427.375
67.053802	10837060.0
80.023697	432030.8125
81.958	430021.0
85.064499	3944541.0
109.050499	1256262.0
110.0345	9353797.0
128.045197	5787540.0
134.046097	781229.625
135.029907	15009950.0
136.013794	630284.625
144.158798	439329.3125
151.811798	2117726.0
152.056396	146611904.0
152.309402	1790702.0
152.793396	465609.40625
153.040497	33004280.0
153.295197	517668.6875
154.024506	889502.625
173.516602	515857.5
254.125107	10868720.0
264.986908	512180.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113772
PEPMASS=253.596
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113772
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113772
SCANS=626
51.023201	19570.220703
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53.013802	26646.619141
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54.023998	23865.839844
55.000801	22026.099609
55.029099	174426.90625
55.054199	1097744.0
57.013599	62566.628906
57.033501	270726.90625
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57.124901	35320.980469
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65.038597	292940.09375
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80.024002	45024.449219
82.039902	166237.0
83.023903	29059.830078
84.962196	28746.779297
85.064697	1504149.0
93.0084	40373.648438
98.782997	21102.130859
103.075401	320318.90625
107.035202	194296.40625
109.050903	703019.125
109.884499	74267.640625
110.034897	4327402.0
110.190102	62057.710938
127.856499	24575.970703
128.045502	1711458.0
134.046097	486422.59375
134.825699	134305.203125
134.835693	28476.150391
135.030106	8285810.0
135.220901	31732.910156
135.241394	104695.398438
136.014099	266346.40625
141.462204	20131.470703
148.726105	29878.640625
151.049194	31313.730469
151.733505	38356.300781
151.782501	60271.011719
151.790802	139616.5
151.812607	821965.625
151.823105	257706.5
151.845093	24279.400391
151.856995	41474.738281
151.8797	27638.800781
152.056595	54791528.0
152.225204	30267.730469
152.262497	33820.621094
152.2845	167978.90625
152.295105	162211.796875
152.309494	621725.625
152.336807	57932.410156
152.794098	138446.203125
153.040604	9442377.0
153.280899	27303.269531
153.296005	116920.296875
154.024704	157816.203125
202.077896	843.330017
253.595993	51271.339844
254.124893	5166733.0
254.668106	43808.878906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113773
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113773
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113773
SCANS=627
55.054199	1443059.0
57.069901	3199395.0
59.940498	339749.6875
66.055496	304937.1875
67.0541	7023575.0
67.528198	328936.1875
70.716599	332230.1875
75.716499	342069.8125
75.877098	415570.1875
85.064697	2544945.0
101.226097	346769.90625
103.075302	486746.90625
109.050903	1114678.0
110.034897	5641381.0
128.045395	3708542.0
134.0457	652461.0
135.030197	7958456.0
136.014603	688238.125
146.116501	358350.90625
151.813293	1122152.0
152.056702	100477800.0
152.285202	532097.625
152.309097	1242861.0
153.040695	18923320.0
154.024796	587747.875
251.172501	382492.3125
254.125	10299740.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113775
PEPMASS=253.596
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113775
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113775
SCANS=628
52.393299	14668.339844
53.0023	27682.179688
53.013699	24495.179688
55.001301	18662.570312
55.028999	149832.59375
55.054199	898198.875
55.108799	18750.869141
57.013599	40576.148438
57.033401	252981.5
57.069801	1712317.0
57.125	23878.880859
57.1278	31523.109375
65.038399	242254.296875
66.978798	21090.960938
66.982597	91322.742188
66.988998	18250.490234
67.0541	3745501.0
67.127998	57758.410156
80.024399	67519.71875
82.039803	150048.59375
83.023598	25970.380859
84.962303	27365.830078
85.064598	1311649.0
85.170303	22201.109375
93.008301	28256.369141
94.5951	16330.620117
101.640297	15439.769531
103.075203	278412.09375
107.035103	184916.09375
109.050697	650313.5
109.8843	69502.867188
110.034698	3699934.0
110.182098	33799.230469
110.189697	41052.261719
127.856796	26513.509766
128.045303	1285157.0
134.046005	371103.0
134.825607	103328.203125
135.029999	6416990.0
135.221207	20171.5
135.241501	71306.257812
136.013901	198941.203125
151.048996	21718.119141
151.533798	40575.539062
151.548096	37558.058594
151.703201	22932.369141
151.780304	37915.109375
151.793793	103576.703125
151.8125	722721.8125
151.836105	85083.546875
151.858994	37492.949219
151.871902	30894.400391
152.056503	46439912.0
152.225296	22189.380859
152.247803	32645.480469
152.260605	49946.058594
152.284607	159597.703125
152.294098	207671.203125
152.309402	481472.8125
152.326904	114600.0
152.340698	21230.570312
152.566605	49501.589844
152.582001	40033.730469
152.794006	115723.0
153.040497	7509733.0
153.270996	22314.339844
153.280807	34097.539062
153.295807	81844.421875
154.024597	132429.90625
253.572006	20085.800781
253.598206	59252.921875
254.124695	4909640.0
254.670197	47962.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113776
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113776
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113776
SCANS=629
55.054001	1780826.0
57.033401	479521.5
57.069599	3039043.0
65.038002	467204.8125
65.351898	431715.59375
67.050598	477158.0
67.053902	7461968.0
84.310204	392759.0
85.064499	2366223.0
96.213898	475373.5
103.075104	678116.5
109.050697	1474542.0
110.034599	7201769.0
120.415802	403253.5
128.045197	3692242.0
134.045807	1028945.0
135.029907	9937762.0
147.659103	480248.1875
151.813004	1383806.0
152.056503	88020176.0
152.308701	1349614.0
152.793106	441797.5
153.040497	19839710.0
154.023804	646931.5
165.402496	400451.09375
173.497406	613597.375
245.028107	424746.8125
254.125198	6925039.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113778
PEPMASS=253.595
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113778
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113778
SCANS=630
53.0023	24879.470703
53.013699	38495.820312
55.029202	108013.796875
55.054298	758377.375
55.1091	23770.339844
57.013599	30647.949219
57.033501	183072.09375
57.069901	1446023.0
57.127499	33189.921875
58.775002	19588.279297
65.038597	197173.296875
66.979103	18651.230469
66.982903	80629.65625
67.054199	2975244.0
67.128098	54585.109375
71.341003	23041.449219
80.0242	59366.019531
81.032898	21260.460938
82.040001	134613.40625
84.962502	23899.289062
85.064796	1119737.0
85.170097	26087.050781
93.008499	29547.349609
103.075302	211291.09375
107.035202	134447.796875
109.050903	520193.09375
109.8843	45121.640625
110.034897	2806749.0
110.190002	58431.640625
128.045502	1143618.0
134.046097	322565.3125
134.826004	91464.226562
135.030197	5398882.0
135.241806	79086.898438
136.014099	173569.09375
148.744003	26412.179688
151.778	41261.488281
151.790695	43362.699219
151.7966	86099.117188
151.813095	652971.1875
151.839005	79319.1875
151.865204	38409.761719
151.908096	23727.769531
152.056702	38825568.0
152.224106	25058.080078
152.267899	42629.199219
152.284607	115372.5
152.293701	110685.5
152.309097	513638.1875
152.327698	70889.390625
152.575104	35325.140625
152.7948	109686.5
153.040695	6706201.0
153.295807	89771.320312
154.024597	98056.90625
167.498093	20939.429688
253.596207	45235.808594
254.124893	3572455.0
254.669296	36360.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113780
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113780
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113780
SCANS=631
55.0541	949133.3125
57.069599	1826110.0
58.263302	232563.296875
66.983299	304048.3125
67.053902	3814767.0
77.731201	250836.296875
85.0644	1914135.0
90.185898	266087.90625
96.038597	247055.5
98.887001	330797.0
102.726196	287096.40625
103.075203	585338.875
107.034897	319809.3125
109.050797	752499.625
110.0345	3184044.0
123.989601	286225.6875
128.045197	1685542.0
135.029907	4541928.0
136.014206	463321.40625
151.814896	1213348.0
152.056503	63876000.0
152.3069	1018292.0
152.796204	303367.59375
153.040497	10994680.0
166.970596	262515.3125
210.0681	274044.59375
230.281296	271286.0
232.203003	277016.59375
254.125198	7437131.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113781
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113781
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113781
SCANS=632
73.063904	185416.40625
79.536598	177180.09375
85.064301	384777.0
85.767197	173709.40625
89.8592	170422.59375
98.181396	184944.09375
98.550903	217278.796875
103.074799	641050.6875
135.0298	376977.0
141.764297	181713.40625
151.533707	211839.0
151.544998	218099.796875
152.056396	234536704.0
152.570602	308855.5
153.040497	414436.90625
153.059204	327257.59375
163.771805	217675.59375
202.098007	302.929993
226.574707	201706.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113783
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113783
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113783
SCANS=633
66.642097	258031.5
81.2668	298226.90625
85.0644	494171.5
98.800598	236402.796875
103.075401	793610.3125
118.655602	317917.1875
135.030807	294395.09375
152.056396	269924288.0
153.040405	729176.6875
200.063599	271434.59375
246.264694	281810.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113785
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113785
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113785
SCANS=634
79.766701	340389.8125
85.0644	591216.8125
152.056305	256914592.0
153.040298	626733.0
223.717606	395348.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113786
PEPMASS=254.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Penciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113786
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113786
SCANS=635
71.531601	214118.796875
95.835098	218284.296875
113.245903	225821.09375
115.234497	234493.0
132.782104	203789.0
152.056396	45118632.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113788
PEPMASS=267.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113788
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113788
SCANS=636
56.049198	138806400.0
56.0527	20686060.0
56.054501	6074310.0
58.064899	12473630.0
60.7202	2460138.0
72.080399	98590304.0
72.085403	9593620.0
74.0597	170996896.0
74.065002	18184600.0
77.9198	2459049.0
79.053902	9305722.0
84.080803	4803336.0
89.0382	6967403.0
89.0439	2661856.0
91.053902	29405380.0
93.069504	17229790.0
95.049004	4771379.0
96.844803	2331861.0
98.0961	56707968.0
100.112396	4611920.0
105.033501	2886996.0
105.045097	2827262.0
105.069397	14849910.0
106.064796	14911080.0
107.048698	36644048.0
115.053902	21290510.0
116.106598	90044336.0
116.286697	2980639.0
117.069603	31898340.0
119.048897	19681230.0
121.0644	33718280.0
122.060303	5804800.0
131.049301	4029090.0
133.064499	109318800.0
134.059601	17236130.0
136.348694	2665903.0
145.064499	387032288.0
145.078903	13553970.0
145.084702	12189620.0
147.0439	16330220.0
152.070099	7738803.0
155.060394	4722746.0
162.066101	11341720.0
162.091095	36877420.0
163.075607	7727534.0
164.070404	27269700.0
173.059601	21817260.0
173.473297	4873582.0
178.086105	59111720.0
180.1017	23094140.0
180.634598	2568681.0
182.080994	16148620.0
190.086105	171758896.0
195.996002	2620358.0
204.138596	3816269.0
208.096802	49630888.0
225.123306	74386352.0
249.160202	11263050.0
250.144302	5203428.0
267.170593	1361666944.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113789
PEPMASS=267.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113789
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113789
SCANS=637
54.117401	5623536.0
56.049301	177456608.0
56.052799	27255220.0
56.054401	7416240.0
58.064999	15926940.0
72.080498	108164096.0
72.085503	12281940.0
74.0597	204929200.0
74.065002	25971950.0
76.374001	5791529.0
79.054199	8495998.0
80.115402	6099421.0
89.038498	14160980.0
91.053902	28879880.0
93.069603	20197710.0
93.076202	6743262.0
95.049301	8550546.0
98.0961	86328800.0
98.369202	6825669.0
100.111801	10400060.0
105.069801	16750950.0
106.065399	10235180.0
107.048897	47297900.0
115.0541	24334970.0
115.841301	7270095.0
116.106598	128258800.0
117.069504	32050450.0
119.048798	33074980.0
121.064499	46147640.0
122.060699	11770980.0
131.049393	8456631.0
133.064499	140094896.0
134.059799	28081220.0
135.0289	5721618.0
135.043396	6464268.0
145.064499	520136992.0
145.078995	23796330.0
145.479904	7637513.0
147.0439	30688710.0
151.206406	6437158.0
152.071793	8276301.0
162.065598	18839660.0
162.091003	42014200.0
163.075302	13665220.0
164.070297	33677760.0
165.630905	6682335.0
169.732697	7946924.0
173.059601	31473980.0
178.086105	70913648.0
180.101898	31856180.0
182.081207	17471850.0
190.086197	203348608.0
208.097	56788380.0
225.123398	99088248.0
249.1604	13555660.0
267.170685	1674994944.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113791
PEPMASS=267.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113791
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113791
SCANS=638
50.918701	6560914.0
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63.0952	6476145.0
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225.123306	110166896.0
235.719299	6744944.0
249.1604	12254600.0
267.170807	1732921984.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113792
PEPMASS=267.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113792
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113792
SCANS=639
55.4174	5865955.0
56.049301	123344600.0
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74.0597	157217696.0
79.054398	6909633.0
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82.412003	6825036.0
89.0382	9217527.0
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93.07	14888910.0
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106.065102	13436830.0
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113.726997	7422775.0
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116.106697	77682312.0
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162.067001	11991990.0
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173.059692	31134700.0
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208.097	45471440.0
225.123306	68998784.0
250.143204	9260520.0
267.170685	1244562944.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113794
PEPMASS=267.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113794
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113794
SCANS=640
51.1283	4167189.0
52.316002	3874970.0
56.049301	97247640.0
56.0527	14213770.0
58.065102	8251158.0
72.080399	60782488.0
74.0597	105161600.0
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76.264503	4023030.0
79.0541	7110821.0
88.685402	4083525.0
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93.07	9475508.0
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100.112396	6861315.0
105.070297	8383809.0
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115.054001	16880280.0
115.061996	4174204.0
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121.064301	26307030.0
133.064499	81154064.0
134.060196	12336110.0
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159.268204	4385305.0
162.066605	9234121.0
162.091202	21227100.0
164.070404	17129790.0
173.059998	17738080.0
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180.101593	17817390.0
182.081604	10218720.0
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208.096893	29052030.0
225.123306	60904580.0
234.858795	4207513.0
249.159195	6497034.0
267.170593	1072774016.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113795
PEPMASS=267.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113795
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113795
SCANS=641
74.059799	15125080.0
84.294502	1640596.0
90.956497	2154436.0
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116.106697	195788000.0
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121.2117	1913512.0
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162.091293	97447456.0
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250.144104	78318656.0
267.170898	135472608.0
267.204895	3134021.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113797
PEPMASS=267.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113797
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113797
SCANS=642
69.485397	7473114.0
74.060303	14765160.0
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116.106697	195538800.0
145.064606	122110496.0
162.091202	96892888.0
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204.138107	25539330.0
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208.097	299566784.0
225.123505	823180928.0
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250.144302	64849088.0
260.742493	7724261.0
267.170898	59435620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113798
PEPMASS=267.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113798
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113798
SCANS=643
77.0467	5320266.0
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145.064606	64903180.0
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162.091202	44944752.0
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225.123398	415629184.0
232.132904	14041260.0
249.159897	34854700.0
250.144104	35300700.0
267.170898	30636640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113800
PEPMASS=267.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113800
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113800
SCANS=644
98.096497	5382534.0
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225.123505	140389792.0
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246.8405	2550320.0
249.160202	10367180.0
250.143997	11756450.0
267.171204	9780597.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113801
PEPMASS=267.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113801
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113801
SCANS=645
56.049198	57381072.0
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225.123199	12245410.0
263.076508	2026610.0
267.17041	75232592.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113803
PEPMASS=267.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113803
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113803
SCANS=646
56.049198	57531048.0
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194.864807	2320524.0
208.096603	10848130.0
225.123093	14599200.0
267.17041	95508168.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113804
PEPMASS=267.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113804
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113804
SCANS=647
56.049301	59192840.0
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121.064598	9724171.0
133.064606	27345350.0
134.060196	4799693.0
145.064499	102626600.0
147.043793	5524592.0
156.054398	2150843.0
162.091293	8582803.0
164.070206	5907956.0
173.059006	4741752.0
178.086304	11245440.0
180.101501	5023317.0
190.086105	36660460.0
208.096893	8808256.0
213.650696	2103825.0
225.123398	11101080.0
267.170593	64565672.0
269.484985	2057095.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113806
PEPMASS=267.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113806
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113806
SCANS=648
56.049301	56982480.0
58.064899	5716123.0
70.793198	2149165.0
72.076698	3273018.0
72.080498	41311580.0
74.059799	67285408.0
78.455299	2210316.0
84.080803	2183972.0
89.038498	3171257.0
91.054001	8375156.0
92.059097	2254851.0
93.069603	6599854.0
98.096199	23562290.0
105.069298	3866725.0
106.064796	4425761.0
107.049004	11341430.0
115.053902	7775330.0
116.106697	32193350.0
117.069504	8738326.0
119.048897	8676530.0
121.064499	8190067.0
122.060303	3643512.0
133.064697	30137950.0
134.059998	5466629.0
144.714294	2092012.0
145.064606	100453800.0
145.285797	1788437.0
147.044693	4040158.0
152.070404	2106327.0
158.337296	1862539.0
160.504105	1873035.0
162.066696	2612262.0
162.091293	8631557.0
164.070206	5046653.0
173.059601	6420149.0
178.086105	11398180.0
180.102005	3699843.0
190.086197	34199320.0
208.097	8030681.0
225.123596	11131020.0
255.530304	2222769.0
267.170685	66331060.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113807
PEPMASS=267.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113807
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113807
SCANS=649
56.049301	46705580.0
58.064899	5491360.0
68.747498	2166694.0
72.076599	2296489.0
72.080399	35354300.0
74.0597	62881792.0
75.611099	1930108.0
84.080299	2062792.0
91.053902	6199250.0
93.069298	4903203.0
98.096001	20745570.0
100.112	2515602.0
101.346802	1834955.0
105.069504	3998274.0
106.064903	4195234.0
107.048798	7931199.0
115.053703	5395002.0
116.106598	33112990.0
117.069504	6132619.0
119.048798	8234392.0
121.064301	8270382.0
133.064499	24383420.0
134.059692	2776183.0
139.5047	1874573.0
145.064407	93940928.0
147.0439	4356756.0
152.070496	2347585.0
162.091202	9067342.0
164.070694	5381437.0
170.761795	2202539.0
173.059296	5532185.0
178.086105	12428100.0
180.101593	2910526.0
182.080795	2871853.0
190.085907	34207380.0
208.097	8490420.0
225.122894	8638460.0
267.17041	53945760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113809
PEPMASS=267.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113809
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113809
SCANS=650
74.060097	8765915.0
74.064201	1442381.0
98.096298	17767050.0
101.580902	1436365.0
116.106796	73954160.0
120.4076	1433705.0
145.064697	35548000.0
159.703796	1347143.0
160.7229	1470489.0
162.091202	29354870.0
163.076904	2054451.0
164.070099	5330865.0
173.059692	12203600.0
178.086197	10385650.0
180.101807	27840830.0
190.086105	267336704.0
204.138107	9490161.0
207.112595	8342624.0
208.096695	95260464.0
222.148605	3113724.0
225.123093	288602496.0
232.132797	8571062.0
245.416306	1524467.0
249.159897	20192310.0
250.1436	22841590.0
263.760498	1455893.0
267.170197	33288840.0
267.200989	2777661.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113810
PEPMASS=267.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113810
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113810
SCANS=651
68.982697	1860393.0
74.059898	7435003.0
81.816399	1722765.0
95.747299	2027805.0
98.096298	15727530.0
103.865303	2013895.0
116.106796	62985660.0
145.064697	33791072.0
151.977295	2047975.0
162.091202	24470130.0
164.070694	3004198.0
173.059601	11552330.0
177.483307	1818360.0
178.085999	9762683.0
180.101593	20840470.0
190.086197	266480000.0
204.138397	7272362.0
207.112595	11467090.0
208.096802	83978528.0
225.123199	261867696.0
232.132507	7355243.0
249.159698	19440830.0
250.143799	20355080.0
267.170288	24196170.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113812
PEPMASS=267.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113812
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113812
SCANS=652
73.2761	1909647.0
74.059799	8058237.0
93.128899	2196865.0
98.096199	13148120.0
116.106697	80163648.0
119.745201	1868733.0
124.797203	1887251.0
145.064606	45650500.0
162.091293	36844380.0
164.070007	6200739.0
173.059402	12688380.0
178.086197	14651580.0
180.101593	29931580.0
190.086105	318118400.0
204.138199	9118235.0
207.113297	11693670.0
208.096802	114891296.0
213.838104	2182872.0
222.149399	2986771.0
225.123398	320658208.0
232.133606	11292680.0
249.159897	27833430.0
250.143997	27670660.0
267.170593	41565352.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113813
PEPMASS=267.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113813
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113813
SCANS=653
74.059898	8219144.0
88.800903	2330758.0
98.096199	19439210.0
116.106796	76511480.0
145.064606	40363128.0
162.091202	33423830.0
164.071304	5885352.0
173.059998	11268880.0
178.086105	12089220.0
180.101807	27149680.0
190.086197	294860416.0
200.218597	2139071.0
204.138199	10619550.0
207.113297	9895912.0
208.096893	99598976.0
222.149399	3551648.0
225.123306	321555584.0
232.132797	10259580.0
249.159698	22420030.0
250.143906	25188340.0
267.170593	36781160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113815
PEPMASS=267.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Atenolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113815
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113815
SCANS=654
74.059998	4680556.0
98.096298	11904770.0
100.226601	1772599.0
104.479897	2307993.0
116.106796	56201340.0
126.695099	2228080.0
145.064697	27759200.0
162.091202	26564930.0
164.070694	3136922.0
173.059906	9044420.0
178.085999	7217568.0
180.101807	18497630.0
183.518494	2313029.0
190.086197	196866208.0
204.138702	6386380.0
207.113205	8335526.0
208.096802	72986816.0
220.190094	2447380.0
225.123306	200343392.0
232.133301	8063420.0
249.159897	14096260.0
250.143997	18015200.0
267.170593	20053540.0
277.943695	2193880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113816
PEPMASS=293.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethylenediaminetetraacetic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113816
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113816
SCANS=655
56.049301	774522.875
56.052799	123084.101562
58.028801	44307.941406
60.044201	580359.375
60.048	92760.140625
74.0597	1228752.0
74.064903	158129.09375
86.0597	2026413.0
86.066299	186121.09375
88.039001	968499.0
88.045799	92931.570312
88.594002	30406.419922
101.047203	86246.34375
102.054703	664254.375
104.070396	197535.0
114.054703	1330064.0
114.064499	76474.429688
132.065308	6983980.0
132.077606	357373.90625
132.082504	216813.203125
134.0448	69744.953125
160.060303	10761950.0
160.076599	397453.0
160.083206	320088.3125
173.499603	79166.84375
222.319199	39404.519531
228.025406	35824.121094
247.092697	389331.59375
293.098511	2611075.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113818
PEPMASS=293.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethylenediaminetetraacetic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113818
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113818
SCANS=656
56.049301	777262.375
56.052799	122913.601562
58.122398	35853.121094
58.730499	32179.259766
59.258099	32605.669922
60.044102	538504.1875
60.048	65798.429688
74.0597	1230406.0
74.064903	130084.0
81.0112	33274.308594
86.059601	2121040.0
86.0662	186610.09375
88.038902	946294.375
101.046799	119699.101562
102.054497	676831.125
104.070297	253891.703125
114.054604	1422516.0
114.064499	91575.15625
132.065201	7070824.0
132.077393	315074.3125
132.082504	239012.703125
134.044495	47614.679688
142.962601	31758.880859
160.060196	11166310.0
160.076599	356228.0
160.083405	303529.59375
161.064697	56171.441406
173.474594	112256.5
247.092499	416129.40625
293.098297	2423607.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113819
PEPMASS=293.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethylenediaminetetraacetic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113819
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113819
SCANS=657
56.049301	847499.375
56.0527	117519.203125
57.516998	37391.371094
58.0289	34609.929688
60.044102	565225.3125
60.047901	73896.671875
71.738602	29284.730469
74.0597	1228242.0
74.064903	145797.5
86.0597	2146394.0
86.066299	183454.203125
88.039001	853581.6875
101.047203	79276.65625
102.054604	589399.875
104.070297	210185.0
114.054604	1478829.0
114.064697	90916.453125
123.310204	33472.089844
132.065201	6955505.0
132.077499	348622.0
132.082397	221822.0
134.044998	68019.453125
141.813507	32743.279297
160.060303	11188880.0
160.076599	398063.1875
160.083298	308538.90625
161.064102	77676.890625
247.092697	408058.3125
293.098389	2507631.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113821
PEPMASS=293.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethylenediaminetetraacetic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113821
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113821
SCANS=658
56.049301	735923.5
56.0527	101390.703125
58.028702	41375.539062
58.064999	40616.519531
60.044102	539863.375
60.048	71196.703125
69.403297	25923.769531
74.0597	1056805.0
74.065002	130459.101562
75.149002	34354.171875
86.0597	1889099.0
86.066299	165908.796875
88.039001	874308.875
88.045799	80398.742188
101.047096	75182.210938
102.054604	589290.375
104.070297	248828.5
114.054703	1372774.0
114.064598	72916.101562
132.065201	6808573.0
132.077499	337114.90625
132.082596	229856.0
133.069397	35299.300781
133.497498	31622.669922
134.045197	44843.398438
160.060303	10346580.0
160.076599	363110.59375
160.083298	278173.0
161.064407	52569.199219
173.498306	58136.929688
178.070007	30636.220703
186.647797	28964.609375
214.6353	28751.050781
237.586899	28332.759766
247.092697	320975.09375
293.098389	2256932.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113822
PEPMASS=293.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethylenediaminetetraacetic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113822
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113822
SCANS=659
56.049301	682865.8125
56.052799	104812.601562
60.044102	386295.09375
67.769402	41895.511719
74.0597	987283.375
74.064903	112439.296875
77.446198	33070.941406
86.0597	1622743.0
88.038902	805039.125
96.704002	33189.359375
101.047096	88017.570312
102.054604	515343.59375
104.070297	179983.59375
108.205597	34318.339844
114.054604	1197585.0
114.064301	57923.148438
122.959198	39340.589844
132.065201	5682298.0
132.077393	272395.90625
132.082504	186918.203125
133.069	49755.070312
145.039703	35604.578125
160.060196	8848710.0
160.076599	314999.8125
160.083099	250721.203125
161.063797	60998.429688
173.496094	144084.0
190.317307	41569.019531
247.070206	34776.910156
247.092896	317047.90625
293.098389	1908061.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113824
PEPMASS=293.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethylenediaminetetraacetic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113824
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113824
SCANS=660
86.0597	111827.101562
88.039497	44512.070312
100.762199	33437.550781
102.054497	115491.398438
102.571503	31869.900391
103.892403	33987.960938
114.054604	152582.0
115.900101	27540.900391
132.065201	4245212.0
132.082596	140573.40625
134.044495	92930.296875
160.060303	24061320.0
160.076508	877722.1875
160.083206	743214.375
161.063904	126424.0
179.294403	30019.300781
231.019394	30151.740234
235.820999	30910.539062
247.092697	2161736.0
276.693207	30370.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113825
PEPMASS=293.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethylenediaminetetraacetic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113825
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113825
SCANS=661
84.7164	32106.730469
86.0597	139253.796875
95.456398	33993.339844
98.602798	32619.339844
102.055496	67081.296875
103.412003	34963.710938
104.071098	58364.601562
114.054703	131602.5
132.065308	4279167.0
132.077606	212172.09375
132.082596	138240.5
134.044495	121179.796875
151.929794	38845.378906
160.060394	24471490.0
160.076599	864936.125
160.083298	751777.375
161.063507	137364.703125
167.952499	34001.269531
173.496994	138500.796875
180.955597	39967.761719
233.073593	40119.851562
247.092804	2047519.0
281.406708	33959.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113827
PEPMASS=293.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethylenediaminetetraacetic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113827
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113827
SCANS=662
86.0597	126183.796875
102.055199	68315.546875
114.054604	139943.40625
132.065201	3843970.0
132.077499	201250.59375
132.082397	130630.601562
134.044601	112124.296875
160.060303	21503310.0
160.076508	815986.375
160.083206	653591.125
161.063797	88730.34375
173.500305	73507.9375
247.092697	1872040.0
258.558105	39480.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113828
PEPMASS=293.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethylenediaminetetraacetic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113828
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113828
SCANS=663
86.059898	113737.398438
102.055	66032.109375
114.054802	101158.796875
115.265503	26703.259766
132.065308	3103244.0
132.077606	147651.40625
132.082504	105722.898438
134.044693	80451.34375
160.060394	17427480.0
160.076599	650598.125
160.083298	527443.375
161.063507	92374.867188
247.092896	1514533.0
260.083191	24282.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113830
PEPMASS=293.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethylenediaminetetraacetic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113830
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113830
SCANS=664
86.0597	124525.898438
102.054901	72166.398438
114.054901	88300.976562
114.063004	23661.730469
114.288101	19966.320312
132.065308	2865072.0
132.077606	137986.90625
132.082596	100322.601562
134.044495	74033.78125
160.060303	16925970.0
160.076508	641823.125
160.083206	513565.09375
161.064194	49084.671875
170.541199	25852.0
247.092697	1421836.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113831
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113831
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113831
SCANS=665
58.3139	250576.0
69.033203	1209968.0
79.773102	237874.40625
97.028099	14761960.0
97.035896	1242159.0
98.984299	362484.3125
109.0513	334930.0
119.035004	1710578.0
136.0616	235574208.0
136.074402	11089940.0
136.079605	7775683.0
137.045502	3507279.0
137.064896	1479789.0
148.061401	290631.59375
173.475403	942798.6875
200.713593	235751.796875
250.093094	449235.09375
266.82901	248645.40625
348.071106	19835700.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113834
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113834
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113834
SCANS=666
59.8251	312621.90625
69.033203	1175915.0
69.640297	353838.1875
88.823402	395858.59375
97.028099	15681040.0
97.035896	1204852.0
98.9842	592198.5
104.768402	290613.8125
119.034798	1585172.0
136.061493	268542304.0
136.074295	12706170.0
136.079498	8997545.0
137.045502	3413281.0
137.057404	598649.3125
137.065094	1185333.0
335.6203	369301.59375
340.187195	364657.59375
348.070892	25943510.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113835
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113835
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113835
SCANS=667
56.140499	436862.59375
69.033203	1156298.0
94.732803	445959.6875
97.028099	14407270.0
97.036003	944499.8125
119.034897	1241070.0
135.621597	372718.8125
136.061493	257416192.0
136.074295	11749240.0
136.079498	8643185.0
137.045502	2886351.0
137.065094	1491804.0
173.497192	1134374.0
250.095306	763885.875
251.783707	369808.3125
348.071106	25513630.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113837
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113837
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113837
SCANS=668
58.817001	385827.5
62.8246	437718.90625
66.375099	356374.90625
69.033401	488459.3125
97.028099	7981211.0
119.0354	751072.375
136.061493	155437200.0
136.074295	7751925.0
136.079697	5396781.0
137.045395	1600344.0
137.065704	848149.8125
146.853699	420929.8125
244.541702	392223.40625
348.071014	15117820.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113838
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113838
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113838
SCANS=669
69.033401	400480.1875
73.648598	231323.296875
97.028099	5281068.0
97.0355	386982.90625
98.9842	247254.59375
119.035004	564434.8125
136.061493	84372896.0
136.074295	3980280.0
136.079498	2761945.0
137.045502	1095265.0
137.065002	683511.875
137.076599	210634.296875
151.269608	238888.796875
195.611893	262836.1875
198.773895	216257.203125
312.436493	220914.5
348.071014	8124015.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113840
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113840
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113840
SCANS=670
105.315399	25170.070312
105.583801	24122.529297
110.974098	23663.310547
111.7136	21770.830078
112.984596	23466.289062
119.034897	399252.5
119.045303	68476.023438
136.061401	37755260.0
136.074295	2740403.0
136.079895	1319561.0
137.045502	413849.59375
137.057693	115271.101562
137.065002	180450.40625
161.371994	34279.101562
161.662903	28515.519531
171.414902	29090.449219
250.094193	112870.898438
261.04071	32770.410156
268.848785	36845.128906
277.217194	37594.25
304.026489	34905.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113841
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113841
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113841
SCANS=671
91.9263	52002.050781
105.602501	66797.953125
115.644997	73441.359375
116.218597	69718.3125
118.7444	74062.226562
119.034897	922898.5
119.045403	172789.796875
136.061493	97040800.0
136.074402	7244728.0
136.080093	3314668.0
137.045502	983273.3125
137.0569	201823.0
137.064804	490364.5
137.077393	175997.203125
161.101196	82616.023438
192.346802	101804.0
209.376907	96320.539062
214.117493	94830.507812
250.091904	105794.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113843
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113843
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113843
SCANS=672
91.877296	162690.59375
98.906898	185899.40625
99.476097	152914.703125
106.619904	197014.203125
107.429802	210368.09375
112.289597	241410.296875
119.034897	1699748.0
136.061493	154790896.0
136.074402	11472260.0
136.080093	5470394.0
137.045593	1464498.0
137.065994	601194.125
151.665695	253665.0
173.501205	536921.625
215.710098	331742.3125
229.8078	327242.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113844
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113844
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113844
SCANS=673
90.096901	159589.09375
118.521301	230439.703125
119.035599	504740.8125
135.751907	253477.703125
136.061493	58721432.0
136.074402	4414770.0
136.080093	2102540.0
137.046005	366408.90625
137.065994	369705.90625
173.474304	681048.5
194.006393	299113.0
207.677399	295668.6875
213.296097	280576.8125
231.898102	354521.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113846
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113846
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113846
SCANS=674
90.770897	77258.296875
95.734497	91245.453125
96.555901	89527.820312
101.029198	94353.726562
119.035301	251882.796875
121.959	113883.796875
136.061493	17442590.0
136.074402	1234896.0
136.080307	654267.1875
199.135193	138536.40625
275.133606	166483.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113847
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113847
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113847
SCANS=675
53.661701	55196.761719
69.033203	279627.59375
88.421898	55117.089844
96.9049	62884.300781
97.028099	2547357.0
97.155098	72571.078125
98.983803	64848.339844
104.527901	64761.390625
115.361801	63838.03125
119.035103	296917.90625
119.342499	62168.21875
121.665298	55720.878906
124.522697	53017.820312
135.843903	201701.796875
135.857193	802511.125
136.061493	40360820.0
136.255096	57780.441406
136.260101	66771.359375
136.273102	823168.1875
137.045502	511770.3125
137.065002	105806.101562
173.520004	100237.296875
201.572098	54286.199219
286.334595	58588.550781
290.546692	71865.289062
348.072601	105573.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113848
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113848
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113848
SCANS=676
56.814499	57017.519531
59.559399	66479.390625
65.135597	72340.0625
68.531502	66533.34375
69.033302	224996.59375
82.601402	59121.828125
88.150002	70811.179688
97.028297	2653597.0
119.035004	271907.3125
125.718903	71105.546875
132.318604	62388.078125
135.844101	130104.898438
135.853302	344732.90625
135.868103	98878.367188
136.061707	42681540.0
136.264008	242563.40625
136.276794	203648.296875
137.0457	505372.09375
137.064697	102511.601562
147.875595	66053.296875
219.022797	76851.421875
348.072601	177621.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113850
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113850
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113850
SCANS=677
55.434601	63335.308594
59.316898	70117.382812
64.867897	70525.0
65.553101	64643.070312
69.033203	178356.09375
69.169601	70736.976562
70.996902	60599.269531
93.4543	66866.726562
97.021599	136136.90625
97.028198	2066058.0
119.035301	159747.203125
120.137299	68131.953125
135.856598	729015.375
136.0616	35686600.0
136.261002	150897.0
136.274002	584678.8125
137.045593	369488.40625
137.065094	83778.132812
249.540695	65575.023438
348.071411	122156.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113851
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113851
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113851
SCANS=678
56.622799	7405.47998
61.947399	7669.640137
67.0289	9697.259766
69.029602	9102.330078
69.033203	160546.09375
94.039497	42625.359375
96.904404	27759.429688
97.028099	1390745.0
97.1493	15633.030273
97.156197	25507.859375
98.983803	48312.101562
109.051201	14542.620117
119.034897	174737.703125
135.054001	12574.120117
135.6474	12740.919922
135.829498	12533.620117
135.844498	25456.640625
135.856293	409448.59375
135.868301	40136.691406
135.898102	16276.150391
135.931702	12712.410156
136.061493	20423050.0
136.239899	15755.900391
136.260696	116741.898438
136.273895	326412.6875
136.484207	11141.769531
137.045502	190239.203125
137.057404	12201.120117
137.064606	44774.230469
178.072495	16295.5
250.093201	13683.469727
345.979614	8695.360352
348.070587	63985.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113853
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113853
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113853
SCANS=679
65.358498	8709.44043
69.033203	111040.0
78.7938	9259.879883
80.8526	8465.169922
81.626297	8611.459961
94.039497	32294.529297
96.003799	7989.330078
96.904198	23812.810547
97.028	1184286.0
97.1492	10972.669922
97.155998	22085.960938
98.983803	44367.410156
109.0504	16414.880859
119.034897	163685.703125
128.862198	9696.610352
135.620697	19673.449219
135.631699	11147.30957
135.646896	10348.129883
135.841705	40985.160156
135.855896	274930.59375
135.885803	13395.889648
136.061401	17013720.0
136.231293	15843.769531
136.241699	8581.360352
136.261002	69193.046875
136.274399	228274.796875
136.493103	9806.219727
136.504196	15686.709961
137.045395	186426.5
137.064804	54096.578125
161.562393	8332.620117
173.499207	9061.219727
183.278595	9866.179688
348.071411	33165.730469
358.422302	8188.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113854
PEPMASS=348.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113854
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113854
SCANS=680
108.978203	6374.97998
119.035004	184580.203125
135.619202	14281.830078
135.631607	15961.889648
136.0616	16130570.0
136.4935	18458.039062
136.506302	20303.009766
137.045395	160237.5
137.057007	5898.990234
137.064606	32887.878906
143.113998	7757.02002
171.236801	8245.480469
183.257004	11355.879883
226.181793	7803.5
250.093704	53849.449219
313.392792	8613.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113856
PEPMASS=348.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113856
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113856
SCANS=681
106.762802	23688.410156
119.027702	26737.25
119.035004	348978.59375
136.061493	33122540.0
137.036499	27718.789062
137.045502	298981.3125
137.065002	81583.796875
250.093002	67000.0625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113857
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113857
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113857
SCANS=682
100.262299	38314.230469
106.320702	50257.011719
119.035103	307469.5
121.942902	45413.769531
128.463699	48168.511719
136.0616	29225880.0
137.045593	287800.59375
137.065094	59183.550781
140.839996	48989.238281
145.379105	56121.738281
149.679703	53437.261719
190.558899	58182.800781
199.976898	66681.078125
230.696106	64569.410156
280.015106	64675.128906
291.230194	71621.382812
296.36731	69017.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113859
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113859
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113859
SCANS=683
96.2715	35720.050781
98.131699	27867.380859
99.883904	25868.279297
101.182098	30805.75
102.2267	31376.400391
119.034897	192528.09375
136.061401	18134810.0
137.045303	169387.703125
209.451996	46354.070312
214.655807	51778.140625
250.093597	61765.148438
260.482788	44032.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113860
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113860
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113860
SCANS=684
119.027199	8481.820312
119.034897	99052.289062
136.061493	8932545.0
136.495499	6928.580078
136.505997	7756.080078
137.045593	72864.960938
137.065094	17225.230469
140.318695	6587.609863
148.020706	6902.209961
222.3741	7990.200195
250.094894	16076.769531
315.047485	10142.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113861
PEPMASS=110.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminophenol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1N)O
INCHI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
INCHIAUX=PLIKAWJENQZMHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113861
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113861
SCANS=685
51.023102	54960.730469
52.564899	55596.660156
53.001999	172234.90625
53.004501	53122.75
53.038601	100913.601562
54.033901	102190.398438
55.0177	192115.0
55.054001	458503.1875
55.057301	117912.101562
55.2938	50721.949219
63.022999	115719.796875
65.033997	1574510.0
65.0383	43255792.0
65.042603	7821549.0
65.0448	1615075.0
66.046097	372371.8125
67.041397	1227874.0
67.045898	182169.59375
67.053902	471942.3125
75.023102	64805.199219
80.049103	1805118.0
80.055	225117.5
81.056999	587318.875
81.062897	131361.90625
82.064796	3232552.0
82.0709	387608.90625
82.073898	121956.398438
83.048798	266701.6875
92.049103	8321939.0
92.056396	933401.875
92.0597	286260.8125
93.033096	6314586.0
93.040497	675197.8125
93.0438	239755.296875
93.0569	3569576.0
93.0644	386354.40625
94.040901	233183.90625
107.592598	65680.25
108.044296	238011.296875
109.051903	4585895.0
109.061302	406390.6875
110.0597	89954040.0
110.069199	7842109.0
110.073303	2969425.0
111.043701	15726300.0
111.0532	1314756.0
111.057503	546699.5
121.039299	6053419.0
121.050102	429970.5
121.055199	227110.703125
125.060402	110537.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113863
PEPMASS=110.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminophenol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1N)O
INCHI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
INCHIAUX=PLIKAWJENQZMHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113863
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113863
SCANS=686
55.017899	263225.59375
55.054001	719647.125
56.901299	227958.5
65.033997	2594728.0
65.0383	70362816.0
65.042603	12411400.0
65.0448	2702334.0
66.046303	564886.5
66.049599	270511.3125
67.041397	1825475.0
67.053902	705030.8125
67.057503	273967.6875
80.049202	2958048.0
80.054802	287229.90625
81.056801	1010313.0
82.064796	4888294.0
82.070702	529180.8125
83.049202	360128.8125
87.391899	230115.09375
92.049202	13258160.0
92.056396	1418670.0
93.033203	9076921.0
93.040398	859306.875
93.0569	5945119.0
93.064301	616267.875
94.041603	424432.8125
108.044601	506447.6875
109.051903	7503199.0
109.061302	707513.6875
110.059799	145764704.0
110.069099	12568510.0
110.073196	4847003.0
111.043701	25887680.0
111.053299	2206053.0
121.039299	10378840.0
121.050003	824811.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113864
PEPMASS=110.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminophenol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1N)O
INCHI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
INCHIAUX=PLIKAWJENQZMHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113864
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113864
SCANS=687
55.0177	396308.8125
55.054199	642927.375
65.033997	2201249.0
65.0383	58451928.0
65.042603	10044050.0
65.0448	2012211.0
66.046501	476820.90625
67.041298	1894180.0
67.054199	535583.375
67.394897	253728.5
80.049202	2399204.0
80.054802	660123.8125
81.056999	967922.125
81.062302	270491.3125
82.064796	4328535.0
82.070702	441180.3125
83.049301	395401.90625
92.049103	10990150.0
92.056396	1096328.0
93.033096	7157468.0
93.040398	687359.375
93.0569	4794034.0
94.041397	443375.90625
100.565399	280239.8125
109.051903	6329196.0
110.0597	114030600.0
110.069199	9553669.0
110.073196	3969778.0
111.043701	20653230.0
111.0532	1622093.0
111.057503	806763.3125
121.039299	7857898.0
178.599304	299337.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113866
PEPMASS=110.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminophenol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1N)O
INCHI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
INCHIAUX=PLIKAWJENQZMHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113866
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113866
SCANS=688
55.0177	253485.296875
55.054199	405705.6875
58.219398	217576.796875
62.037399	208336.296875
63.103699	237070.0
65.033997	1738797.0
65.0383	47711360.0
65.042603	8266333.0
65.0448	1544390.0
66.046303	519383.09375
67.041397	1182524.0
67.054398	255327.5
67.800102	233216.59375
80.049202	2428342.0
80.054802	324133.3125
81.056999	645407.1875
82.064796	3109300.0
82.070801	273392.5
83.049202	306468.40625
92.049103	7767124.0
92.056396	958794.125
93.033096	5402477.0
93.040398	555604.875
93.0569	3767880.0
94.041397	355028.59375
108.044296	266243.40625
108.654602	236496.40625
109.051804	4981978.0
110.0597	79041000.0
110.069099	6641593.0
110.073196	2677641.0
111.043701	14805730.0
111.0532	1143173.0
117.190201	230663.90625
121.039299	6203713.0
124.344902	216169.40625
173.494904	271344.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113867
PEPMASS=110.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminophenol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1N)O
INCHI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
INCHIAUX=PLIKAWJENQZMHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113867
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113867
SCANS=689
55.054199	328048.6875
65.034103	1174742.0
65.0383	33805780.0
65.042603	6652026.0
65.044899	1242766.0
66.046501	226099.703125
67.041298	1101704.0
67.054298	307135.3125
80.049103	1399003.0
81.057198	555007.875
82.064796	2282188.0
82.070801	379636.3125
83.049301	183630.0
92.049202	6274058.0
92.056503	776778.375
93.033203	4526520.0
93.040497	549873.3125
93.056999	2606004.0
94.041603	346444.5
96.345901	239926.90625
104.294197	205258.40625
109.051903	4128637.0
110.059799	71557288.0
110.069199	6843101.0
110.073402	2582996.0
111.043701	12475490.0
111.053299	1180499.0
121.039398	4486756.0
165.815506	192400.296875
184.549896	222487.296875
204.451096	176858.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113869
PEPMASS=110.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminophenol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1N)O
INCHI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
INCHIAUX=PLIKAWJENQZMHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113869
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113869
SCANS=690
55.0541	43179.261719
65.038399	4585818.0
66.046204	37350.058594
67.041397	119487.703125
67.0541	48197.210938
71.922302	22758.019531
80.049202	200604.203125
81.057198	48775.109375
82.064903	256179.296875
83.049004	27500.990234
92.049202	697338.125
93.033302	390737.6875
93.056999	336327.3125
94.041199	32487.869141
106.065102	29291.880859
109.052002	357762.8125
110.059799	6126259.0
111.0438	1450987.0
121.039398	319068.5
122.147003	26363.429688
125.550598	25045.320312
133.075897	33680.429688
134.059494	81294.4375
151.086899	27299.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113870
PEPMASS=110.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminophenol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1N)O
INCHI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
INCHIAUX=PLIKAWJENQZMHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113870
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113870
SCANS=691
53.002602	21387.150391
55.0541	33508.011719
65.0383	4683221.0
66.045998	43995.128906
67.041298	121549.203125
72.871002	20518.929688
80.049103	214626.09375
81.057297	56306.53125
82.064697	265518.5
83.048798	42519.148438
92.049103	671624.6875
93.033096	366309.40625
93.0569	308997.1875
94.041901	29469.669922
98.556503	28141.140625
106.065201	29055.240234
109.044701	29553.259766
109.051903	421587.09375
110.0597	6121298.0
111.043602	1503560.0
116.979202	21890.490234
121.039299	294580.8125
131.671906	20652.310547
132.268204	25310.789062
133.075806	24154.080078
134.059494	63788.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113871
PEPMASS=110.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminophenol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1N)O
INCHI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
INCHIAUX=PLIKAWJENQZMHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113871
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113871
SCANS=692
55.0541	70910.953125
65.038498	4565670.0
66.046501	46658.71875
67.041603	133636.40625
67.053902	45660.578125
80.049301	234281.5
81.057503	53965.578125
82.064903	258867.203125
88.607101	20567.560547
92.049301	668545.875
93.033401	352369.59375
93.057198	302542.8125
94.0411	24581.679688
102.541298	28791.240234
106.0653	30152.449219
109.0522	388748.8125
110.059998	5580149.0
111.043999	1440168.0
111.0522	23454.429688
121.039703	270021.1875
134.059998	78345.273438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113873
PEPMASS=110.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminophenol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1N)O
INCHI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
INCHIAUX=PLIKAWJENQZMHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113873
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113873
SCANS=693
55.054001	52824.851562
65.0382	4778966.0
66.046097	44134.738281
67.041199	115136.398438
67.053703	27258.410156
68.644897	27464.470703
80.049004	224648.5
81.057198	51515.039062
82.060097	19860.390625
82.064697	245992.703125
84.707802	20966.589844
86.0429	23982.630859
87.249802	23441.650391
89.385803	21404.919922
92.049103	660965.375
93.033096	305066.1875
93.0569	303605.40625
94.040802	32147.349609
106.064102	27134.330078
108.044403	28795.179688
109.051804	337383.40625
109.902702	22737.150391
110.059601	5718726.0
111.043602	1477720.0
111.052399	28179.859375
121.0392	327414.5
134.059402	85560.09375
151.085999	27787.279297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113875
PEPMASS=110.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminophenol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1N)O
INCHI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
INCHIAUX=PLIKAWJENQZMHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113875
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113875
SCANS=694
55.0541	35204.421875
55.066101	26312.890625
61.572498	25417.199219
65.038399	4164077.0
67.041496	107544.203125
68.012604	22294.710938
80.049301	181201.296875
81.057297	47636.789062
82.065002	226236.90625
92.049301	667007.625
93.028198	30528.890625
93.033401	338621.6875
93.052498	23433.179688
93.057098	289107.90625
109.052101	310402.8125
110.059898	5527488.0
111.0439	1352634.0
111.053001	60722.5
121.039497	235235.0
134.059799	71010.65625
144.6418	27154.179688
207.779602	28214.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113876
PEPMASS=110.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminophenol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1N)O
INCHI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
INCHIAUX=PLIKAWJENQZMHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113876
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113876
SCANS=695
53.444	81497.890625
56.925999	107982.601562
58.7719	91230.460938
65.038498	199756.203125
66.144203	78231.609375
66.148201	94935.226562
67.053902	172487.5
72.471199	77991.71875
73.668297	85208.03125
76.861801	87309.25
78.281502	93138.828125
82.060898	84024.3125
82.064796	1059973.0
92.049202	3551917.0
93.033203	1488554.0
110.059601	302959.8125
111.0438	3252517.0
131.557999	94904.179688
133.076096	109201.0
134.060196	219552.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113878
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Niacin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113878
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113878
SCANS=696
50.015099	157879.703125
51.0228	1533128.0
51.025799	303248.90625
52.018002	1403544.0
52.021099	312803.40625
52.030602	567022.3125
53.038399	12457780.0
53.041599	2701691.0
53.043301	476607.40625
58.286098	110572.703125
68.049202	1783372.0
68.053703	255404.40625
78.0336	4707918.0
78.039299	603863.5
79.041397	3147924.0
79.046997	354724.90625
79.050102	123163.296875
80.043404	1967388.0
80.049202	57374608.0
80.055099	7654522.0
80.057899	1911475.0
80.507401	95151.34375
96.044098	59218752.0
96.051804	6127268.0
96.055298	1967708.0
100.791702	110255.703125
108.674896	107520.203125
110.060303	176650.90625
112.039497	244512.5
122.023201	320380.5
124.039001	177899392.0
124.050201	12872720.0
124.055199	5723295.0
136.871994	116911.0
140.033997	1432511.0
169.122498	113207.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113880
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Niacin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113880
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113880
SCANS=697
50.015301	345746.8125
51.0228	3241290.0
51.0257	570346.6875
52.018002	2863942.0
52.030602	1266676.0
53.038399	27549990.0
53.041599	6155967.0
60.089199	410996.3125
62.428699	387270.5
68.049202	3461247.0
68.053703	456515.40625
78.0336	8418526.0
78.039101	881638.125
79.041397	7325678.0
79.046997	944818.8125
80.043297	3591610.0
80.049202	106677000.0
80.055099	14180250.0
80.057899	4015571.0
93.382896	416689.5
93.467201	424374.3125
96.043999	113517296.0
96.051804	11884610.0
96.055397	3965298.0
110.060303	420198.3125
122.0242	804187.625
124.039001	346137792.0
124.050201	25703770.0
124.055199	11504060.0
140.034103	2911980.0
197.059494	397526.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113881
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Niacin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113881
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113881
SCANS=698
51.0228	3411840.0
52.018002	3239565.0
52.020901	1473514.0
52.0308	1470337.0
52.694401	676195.8125
52.697201	702470.3125
53.038399	28952150.0
53.041599	6614776.0
58.0592	808460.875
68.049202	3314133.0
68.927101	876087.125
78.0336	8570797.0
78.039001	1166605.0
79.041298	6252355.0
80.043198	4206640.0
80.049202	118837504.0
80.055099	15794760.0
80.057899	3955012.0
96.044098	126009200.0
96.051804	13109980.0
96.055298	3946367.0
122.023201	897567.875
124.039001	372952896.0
124.050201	27329950.0
124.055099	11247370.0
140.033905	2748647.0
161.999298	794840.625
173.476395	861048.6875
195.688507	701680.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113882
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Niacin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113882
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113882
SCANS=699
51.022701	2280644.0
52.018002	2997554.0
52.030701	726142.875
53.038399	15937850.0
53.041599	3639763.0
68.049202	2540318.0
68.053101	795392.625
78.0336	5046444.0
79.041397	4623493.0
80.049202	71110240.0
80.055099	9834268.0
96.043999	77662568.0
96.051804	8201172.0
96.055496	2425114.0
124.039001	261948608.0
124.050201	19004210.0
124.055099	8117977.0
140.0345	1781353.0
169.922699	888060.125
173.475998	1386766.0
193.398605	719611.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113884
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Niacin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113884
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113884
SCANS=700
51.023102	1021064.0
52.0182	1243737.0
53.038399	9564717.0
53.041599	2382157.0
68.0494	1118374.0
73.610603	625448.625
78.0336	4065075.0
79.041298	1862897.0
80.049103	50299020.0
80.055099	6987922.0
87.981598	510963.5
96.043999	51987860.0
96.051804	5325886.0
96.055397	1693268.0
124.039001	167943808.0
124.050201	12254620.0
124.055099	6017874.0
140.034607	1555920.0
173.496201	1025971.0
184.209198	547049.375
191.024094	572722.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113885
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Niacin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113885
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113885
SCANS=701
51.022701	2091738.0
52.017899	1549781.0
52.030499	907382.1875
53.038399	19076730.0
61.369701	519171.3125
68.049103	2744132.0
78.0336	5551557.0
79.041298	5109585.0
80.049103	84594600.0
96.043999	84670064.0
119.059998	1285800.0
124.039001	197956000.0
140.0336	1436987.0
156.558304	456185.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113887
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Niacin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113887
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113887
SCANS=702
51.0228	2421459.0
52.018002	2434943.0
52.030499	1438209.0
53.038399	22540910.0
54.7328	500381.90625
68.049202	2733048.0
78.0336	5185509.0
79.041397	5275165.0
80.049202	84684144.0
84.589996	594537.625
95.037399	477451.0
96.044098	84700784.0
103.771103	469918.3125
110.4795	539919.6875
115.125603	484763.3125
119.059799	1188562.0
124.039101	200910208.0
140.033798	1409493.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113888
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Niacin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113888
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113888
SCANS=703
51.0228	2789532.0
52.018002	1987449.0
52.030499	642812.125
53.038399	23550030.0
65.034897	517140.3125
66.983902	383559.1875
68.049301	2994272.0
68.074097	411523.59375
78.0336	5234183.0
78.037498	458428.09375
79.041397	4918871.0
80.049202	82249968.0
96.044098	81670592.0
96.825996	513720.5
119.059898	1099801.0
122.208199	482398.40625
124.039101	194663104.0
140.034103	1718745.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113890
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Niacin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113890
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113890
SCANS=704
51.022701	2336381.0
52.018002	2055744.0
52.030701	857129.375
53.038399	20087100.0
65.597801	624230.875
68.049202	3391911.0
78.033501	4853369.0
79.041397	4623389.0
80.049103	81974960.0
85.596802	565806.625
96.043999	79236848.0
119.060303	1275325.0
124.039001	210240608.0
140.033707	879836.1875
158.569199	675426.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113891
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Niacin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113891
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113891
SCANS=705
51.0229	2408190.0
52.018101	2083514.0
53.038502	22989750.0
68.049301	3111362.0
78.033798	5496564.0
79.041496	5066868.0
80.049301	85960224.0
90.802902	619072.375
96.044296	87674232.0
102.366096	569501.125
119.060204	1284530.0
124.039299	184910304.0
140.034195	1492282.0
147.711105	508717.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113893
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113893
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113893
SCANS=706
55.0177	98949.5625
55.054001	244003.703125
56.049599	93421.601562
67.054298	150607.0
69.069504	6306052.0
69.074203	973363.0
69.076599	258415.796875
69.529503	54347.058594
73.064796	69390.0
86.0895	2561880.0
86.096001	78132864.0
86.1026	9585131.0
86.105698	2668633.0
120.717903	66293.859375
124.149902	66534.242188
132.101501	2010031.0
173.475998	72137.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113894
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113894
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113894
SCANS=707
50.7435	161466.296875
54.6745	152988.296875
55.054298	263437.3125
69.069504	8368928.0
69.074303	1348957.0
69.586601	163553.59375
74.150597	158361.59375
86.0896	3841391.0
86.0961	118902000.0
86.1026	14692150.0
86.105797	4105009.0
94.518501	183544.296875
122.324997	189374.203125
132.101593	3092852.0
140.515594	165968.5
146.322403	173692.0
149.263504	193037.296875
173.495895	262638.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113895
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113895
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113895
SCANS=708
55.017799	308373.1875
55.054199	380476.3125
69.069603	9698141.0
69.074303	1524214.0
78.612297	216896.09375
86.0896	4347326.0
86.0961	140486896.0
86.102699	16643750.0
86.105797	4840269.0
86.696404	240154.59375
103.870003	225204.0
119.696899	235816.40625
132.1017	3440905.0
137.2668	239925.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113897
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113897
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113897
SCANS=709
54.5117	238967.296875
67.054398	300684.8125
69.069504	7257681.0
69.074303	1142469.0
86.0896	3180848.0
86.0961	100177104.0
86.1026	12182110.0
86.105797	3574877.0
132.1017	2837650.0
173.495407	319614.59375
173.572006	253767.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113898
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113898
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113898
SCANS=710
69.069504	3304241.0
69.074303	545937.5
80.700401	212719.0
86.0896	1656235.0
86.0961	52034320.0
86.102699	6178541.0
86.105698	1735289.0
132.1017	1408310.0
185.963501	223285.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113900
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113900
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113900
SCANS=711
51.575401	303760.59375
51.821999	300781.6875
69.069801	387903.8125
83.826401	397253.40625
86.0896	9798933.0
86.0961	310889504.0
86.102699	37495280.0
86.105797	10966770.0
92.012901	393422.8125
92.273804	329946.8125
136.442093	375900.8125
176.655197	343953.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113901
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113901
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113901
SCANS=712
67.189903	597285.1875
68.766403	568660.875
85.499199	539553.8125
86.0896	12960650.0
86.0961	424797504.0
86.102699	49954560.0
86.105797	14368520.0
90.178596	574685.1875
94.763603	568201.0
102.839203	585724.875
103.485603	544666.0
122.791901	508885.6875
126.304703	604584.0
136.158905	597916.375
194.943893	550115.125
196.882294	579891.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113903
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113903
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113903
SCANS=713
86.0896	9308985.0
86.0961	293608800.0
86.102699	35212360.0
86.105698	9932046.0
137.675201	598423.625
184.050003	650906.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113904
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113904
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113904
SCANS=714
53.165199	577254.875
61.188999	619121.875
65.109802	550963.8125
65.332703	632672.6875
86.0896	10858880.0
86.0961	345012608.0
86.1026	43070888.0
86.105797	12341130.0
116.367203	682318.8125
125.096901	567401.125
129.251907	603206.5
138.031601	586484.5
188.754395	594707.3125
204.919006	642762.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113906
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113906
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113906
SCANS=715
51.828499	498657.6875
68.331802	453154.40625
86.0896	8661491.0
86.0961	276849600.0
86.102699	32473450.0
86.105797	9372368.0
105.466599	497948.6875
106.704399	631699.1875
116.776299	598939.8125
122.392799	527492.8125
173.499603	585813.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113908
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113908
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113908
SCANS=716
55.017601	147253.296875
55.0541	239023.09375
62.7118	115389.296875
67.053802	239323.703125
69.069504	6625366.0
71.050797	117106.101562
86.0961	74215536.0
132.101501	704558.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113909
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113909
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113909
SCANS=717
51.806099	147132.296875
53.4356	159158.59375
67.053902	205719.09375
69.069603	6695708.0
82.065002	160267.90625
86.096199	84389488.0
95.888603	150807.59375
115.234901	148978.40625
132.1017	809001.625
177.919907	165577.09375
178.685501	154702.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113911
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113911
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113911
SCANS=718
55.0541	208390.0
56.365501	190963.09375
69.069603	7776509.0
86.096199	78590728.0
132.101593	836615.875
171.910095	191272.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113913
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113913
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113913
SCANS=719
62.576599	139082.703125
69.066002	219220.5
69.069603	3634784.0
86.096199	46295528.0
89.687897	144622.40625
92.488197	153484.59375
121.201202	130924.796875
132.101807	559520.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113914
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113914
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113914
SCANS=720
55.053902	146952.0
56.097301	118124.101562
61.448399	112601.101562
64.5588	111211.898438
65.772003	111525.601562
67.696098	106202.0
69.065804	164788.203125
69.069504	2921236.0
70.4953	101629.5
71.6194	112997.5
86.096001	33978860.0
87.413902	106712.5
98.522301	101670.296875
107.177597	110627.703125
120.467102	118005.101562
132.101395	380705.59375
182.354599	107382.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113915
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113915
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113915
SCANS=721
52.919102	28209.630859
69.069603	137290.703125
85.874001	58528.230469
85.879402	40443.550781
85.889999	49540.53125
85.987297	302743.5
85.993797	1805283.0
86.023499	30793.980469
86.0961	60145600.0
86.166	32356.109375
86.1717	47439.441406
86.192596	130194.796875
86.195602	151201.90625
86.202103	1972458.0
86.306801	53898.800781
86.313698	41530.339844
86.319397	58959.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113917
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113917
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113917
SCANS=722
52.911598	86416.710938
58.324001	89040.203125
69.069603	176753.40625
79.617302	91970.796875
85.987503	341335.5
85.993896	3171756.0
86.0961	94519512.0
86.195396	367552.1875
86.202003	3164276.0
86.306297	118299.0
179.405594	103833.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113918
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113918
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113918
SCANS=723
69.069298	193079.09375
85.994003	2672597.0
86.010597	173882.0
86.096199	78853800.0
86.202003	2742309.0
134.370499	175591.59375
138.441101	153189.796875
170.700806	170098.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113920
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113920
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113920
SCANS=724
60.722301	144070.0
80.336197	139784.5
84.938499	138609.40625
85.990997	263157.09375
86.096199	33000630.0
86.198898	157861.5
86.2043	259197.703125
113.703201	148246.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113921
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-norleucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113921
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113921
SCANS=725
51.9277	38620.78125
52.604198	42787.410156
85.987	87675.65625
85.993797	210762.296875
86.096199	7651035.0
86.195801	51054.191406
86.2024	237826.703125
128.951706	36400.421875
159.096802	41877.300781
189.331406	38826.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113923
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminobenzoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113923
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113923
SCANS=726
50.015301	396810.09375
50.890099	164739.0
51.0228	6058222.0
51.025799	1268071.0
53.038502	469717.1875
56.049702	245147.796875
65.034103	1334802.0
65.038399	37425248.0
65.042702	6334054.0
65.044899	1462417.0
66.046204	1638596.0
66.0504	201351.203125
67.054001	1719976.0
75.023102	210216.796875
77.038399	7290732.0
77.0439	906846.3125
78.047302	177124.0
81.070198	170044.09375
92.049301	46826320.0
92.056503	5194092.0
92.059799	1595003.0
93.057098	17381160.0
93.064499	1791281.0
93.067802	518679.90625
94.064903	88617192.0
94.072304	9569430.0
94.075798	3298448.0
95.048897	46130980.0
95.056503	4800538.0
95.059998	1737221.0
96.044502	302327.6875
101.857597	175384.703125
105.044502	42122780.0
105.053398	3717819.0
105.057198	1414475.0
106.042397	317912.90625
109.052299	350161.40625
110.059898	13789240.0
110.069298	1119964.0
120.044197	134043504.0
120.054901	10963190.0
124.076302	299895.6875
138.054901	56114900.0
138.067902	3546169.0
138.0737	1753635.0
139.255005	187588.296875
162.644806	149840.796875
173.496796	335556.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113925
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminobenzoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113925
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113925
SCANS=727
51.022701	8698199.0
65.0383	61145100.0
65.042603	5539658.0
65.044601	2048132.0
66.046204	2538143.0
66.049797	710158.375
67.054001	1815057.0
77.0383	10118820.0
81.930702	664625.625
92.049103	59381340.0
92.056396	3537371.0
93.056999	24929770.0
93.064102	1522012.0
94.064796	107088896.0
94.072197	5753352.0
94.075302	3825431.0
95.048798	56619500.0
95.056297	3230901.0
103.9403	719153.0
105.044403	53069900.0
105.053001	2332653.0
105.0569	1723303.0
110.0597	16615110.0
120.044098	154199904.0
120.054802	7502674.0
138.054794	80405368.0
160.649094	616553.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113926
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminobenzoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113926
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113926
SCANS=728
50.6973	607730.125
51.022701	8281238.0
51.0257	1952787.0
53.0383	1015064.0
53.1408	577113.625
53.487202	596891.625
60.052898	600057.375
63.7724	621311.8125
65.0382	55136968.0
65.042603	9015079.0
65.044701	2605905.0
65.655403	719984.125
66.046097	2190522.0
67.0541	1631194.0
70.499603	598625.3125
73.154999	668691.8125
77.0383	8707902.0
77.043602	1195806.0
90.457497	728344.875
92.049103	59810368.0
92.056297	6599967.0
93.0569	24553730.0
93.064301	2740896.0
94.064697	102331104.0
94.072197	10322480.0
94.0756	3704182.0
94.284302	652034.1875
95.048698	56280800.0
95.056297	6037492.0
105.044296	52934288.0
105.0532	4584824.0
105.057297	1998330.0
109.695702	689714.8125
110.0597	18395970.0
110.068802	1519577.0
120.043999	153304000.0
120.054802	12354340.0
125.119797	681434.375
138.054596	68930840.0
138.067505	4478975.0
138.073502	2212676.0
152.127502	594025.625
159.491302	657722.6875
173.473907	711319.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113928
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminobenzoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113928
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113928
SCANS=729
51.022701	3696751.0
65.0383	25407920.0
65.042603	4303514.0
77.0383	3681842.0
92.049202	21375740.0
92.056198	2027724.0
93.056999	10088750.0
94.064796	42255200.0
94.072197	4472885.0
95.048798	19657960.0
95.056297	2284901.0
105.044403	20150880.0
110.0597	5636205.0
120.044098	58025620.0
120.054802	4123816.0
138.054703	27396120.0
184.909195	701758.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113929
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminobenzoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113929
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113929
SCANS=730
51.0228	1241130.0
54.624298	354059.09375
54.7836	309949.90625
61.825298	326214.3125
65.0383	8037697.0
65.042503	1356616.0
66.046303	688817.625
67.054199	374950.0
68.579697	337214.40625
77.038399	1210926.0
83.383202	385487.5
92.049202	10985320.0
92.056503	1229149.0
93.0569	3792965.0
94.064697	23019200.0
94.072197	2300412.0
95.048798	9569954.0
95.056297	1201153.0
105.044403	11277150.0
105.0532	1011191.0
110.059799	3420494.0
120.044098	33768872.0
120.054802	2755327.0
133.048996	370374.0
138.054703	16054760.0
173.499802	593835.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113931
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminobenzoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113931
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113931
SCANS=731
55.862499	58476.429688
65.038902	125902.0
77.038803	113638.101562
92.049797	108579.5
93.057602	110934.296875
94.057297	2734245.0
94.064796	87467136.0
94.072304	9205823.0
94.0756	3230236.0
95.049301	109584.203125
102.420303	68190.898438
105.044701	156522.0
114.5382	60773.570312
120.044098	78685200.0
120.054802	5677669.0
120.059303	2508498.0
130.030197	57057.738281
138.054794	5440259.0
138.067795	327463.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113932
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminobenzoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113932
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113932
SCANS=732
90.877502	1256076.0
94.064796	392563392.0
94.072304	41478440.0
94.075699	15230130.0
95.797096	1148471.0
96.1875	1473057.0
120.044197	345833408.0
120.054901	25287400.0
120.059402	11207150.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113934
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminobenzoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113934
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113934
SCANS=733
94.064796	206224704.0
94.072304	21541730.0
94.0755	6816661.0
118.605904	2519401.0
120.044098	197917408.0
120.054802	14712460.0
123.8983	2283509.0
141.407501	2557534.0
148.7957	2696851.0
155.829697	2475128.0
168.227005	2297618.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113935
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminobenzoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113935
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113935
SCANS=734
59.721001	1650426.0
94.064796	39647608.0
94.072197	4399162.0
112.655403	1770772.0
120.044098	32871780.0
122.026901	1689394.0
141.223602	1783475.0
144.204193	1886023.0
148.744507	1624544.0
173.496002	3050828.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113936
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminobenzoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113936
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113936
SCANS=735
50.015202	85474.617188
50.734402	8672.099609
51.0229	1702460.0
51.042801	7305.640137
53.002201	19084.550781
53.038502	58156.890625
54.033901	12268.530273
55.017899	28162.419922
63.023102	19769.039062
64.030899	11185.0
65.038498	14521350.0
66.033997	13199.469727
66.046303	428041.5
67.041496	25361.710938
67.0541	607655.3125
68.049698	15443.049805
74.015503	17828.740234
75.022903	1422222.0
75.435799	7442.169922
76.030998	19387.009766
77.038498	4261687.0
78.033699	21463.769531
80.0495	19694.539062
83.049202	9048.700195
92.0494	906908.5
93.033501	282617.5
93.057198	4856517.0
94.065002	6840050.0
95.049004	10601960.0
96.044296	90898.773438
97.053299	19757.150391
103.017899	203950.0
105.044701	3700126.0
106.041702	25711.660156
110.059998	329553.0
111.044098	339605.6875
116.049202	42330.550781
118.065102	212543.203125
120.044502	1082955.0
121.028503	755771.0
121.039597	262696.90625
137.047302	41539.488281
138.054993	20508680.0
138.506897	9754.69043
139.039001	132420.5
149.020706	11839.839844
149.034698	239947.59375
202.079407	355.950012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113938
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminobenzoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113938
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113938
SCANS=736
51.0228	3503897.0
60.516102	262434.0
65.0383	45841520.0
65.044403	1139879.0
66.046204	747636.8125
67.053902	2190543.0
75.022598	3146759.0
77.0383	6574994.0
78.033699	239125.40625
89.0392	262421.5
92.049103	2936584.0
93.033302	843914.8125
93.056999	19067220.0
94.064796	34912192.0
95.048798	46208220.0
96.0438	300600.0
103.0177	408811.09375
105.044403	18435430.0
110.059601	1161404.0
111.043701	1747238.0
116.049103	850269.8125
118.064796	1831225.0
120.0354	409563.5
120.044098	5568254.0
121.028297	2960469.0
121.039299	1637995.0
138.054596	119255600.0
139.038605	560332.875
149.034195	1779502.0
179.081299	1163789.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113939
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminobenzoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113939
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113939
SCANS=737
51.0228	1687913.0
65.038399	22341880.0
74.126404	625622.8125
75.022797	1362157.0
77.0383	2225839.0
92.0495	1559822.0
93.033096	726261.8125
93.051201	810960.3125
93.057098	9642212.0
94.064903	16441160.0
95.048897	20599420.0
105.044601	8682110.0
105.453499	557151.625
110.059502	761997.0
118.065399	1170717.0
120.044098	2526175.0
121.028503	895384.125
124.889801	602278.375
138.054794	57756180.0
149.034302	693628.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113941
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminobenzoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113941
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113941
SCANS=738
54.41	410305.3125
65.0382	1689695.0
82.160599	421331.90625
93.057404	712440.875
94.064903	1158468.0
95.048798	1951077.0
138.054596	3510675.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113942
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminobenzoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113942
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113942
SCANS=739
51.0228	24418.169922
64.597198	7763.720215
65.038399	225050.90625
75.022797	21624.929688
77.038399	58629.238281
82.538696	8593.990234
82.896004	8690.110352
90.3339	8793.139648
92.049301	31493.320312
93.052399	7908.330078
93.057098	88976.59375
94.064903	161359.796875
95.048897	201408.703125
105.044601	83068.382812
107.399902	8018.310059
110.059601	8945.219727
120.044098	88627.929688
121.028503	12259.139648
138.054794	482775.5
151.229401	9068.200195
159.543198	9350.209961
173.516998	11884.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113944
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminobenzoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113944
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113944
SCANS=740
59.780701	7641.970215
67.054001	24826.960938
77.0382	86582.382812
92.048798	11466.320312
93.0569	108001.101562
94.064697	2974635.0
95.048698	251608.90625
105.044296	129001.398438
120.0439	358735.1875
138.054504	112348.101562
139.057495	15987.240234
148.966995	8925.459961
149.034103	10429.80957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113945
PEPMASS=152.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paracetamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113945
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113945
SCANS=741
54.0751	209501.796875
55.054199	471791.5
63.949402	182546.796875
65.033997	1127446.0
65.0383	30793270.0
65.042603	5357356.0
65.0448	1150662.0
67.041397	1114967.0
67.054001	508243.40625
80.049103	1109554.0
81.057503	334081.8125
82.064796	4179500.0
82.070702	404035.09375
83.0494	262338.90625
88.791603	181462.0
92.049202	10871860.0
92.056396	1119834.0
93.033096	7349573.0
93.040398	782467.875
93.0569	2578908.0
109.051903	3029860.0
110.059799	99960384.0
110.069199	8396874.0
110.073196	3780994.0
111.043701	18544440.0
111.053299	1522864.0
111.057503	616517.1875
121.039299	4045231.0
125.059502	800498.5
134.059799	2097106.0
152.070404	94485648.0
152.085403	5079826.0
152.091904	3027818.0
172.654694	201717.203125
204.7966	179065.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113947
PEPMASS=152.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paracetamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113947
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113947
SCANS=742
55.054298	520256.3125
55.0812	404087.1875
65.034103	1594544.0
65.0383	36655820.0
65.042603	7025363.0
67.041603	937019.125
67.045303	442070.90625
67.054398	684849.5
80.049599	1104554.0
81.057198	668810.875
82.064796	4936850.0
82.070702	748724.375
92.049202	14123850.0
92.056503	1752157.0
93.033096	9101608.0
93.040398	936067.0
93.056999	2628014.0
97.6744	406663.59375
109.051804	4222209.0
110.059799	142431904.0
110.069199	13186040.0
110.073303	4213750.0
110.2341	396660.59375
111.043701	23565830.0
111.0532	2050567.0
121.039299	4512985.0
125.059097	1226202.0
133.223495	437326.3125
134.059692	2733122.0
152.070404	131949904.0
152.085403	7935066.0
152.091995	3947694.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113948
PEPMASS=152.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paracetamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113948
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113948
SCANS=743
50.604	488237.90625
54.168201	516419.3125
65.0383	27918960.0
65.042702	5449778.0
67.041801	826692.1875
80.0494	1123142.0
82.064796	4200399.0
82.070702	1107135.0
92.049202	11229730.0
92.056099	1332867.0
93.033203	7784752.0
93.056999	2187027.0
109.051903	3087465.0
110.059799	117486096.0
110.069199	11291040.0
110.073402	3888486.0
111.043701	20678630.0
111.053299	2045844.0
113.512497	471685.6875
121.039299	4364438.0
125.059998	1195992.0
134.059799	2327618.0
135.228302	540762.8125
149.000397	469488.09375
152.070404	100153600.0
152.085495	6264980.0
152.092102	3045256.0
166.958298	515536.8125
167.8255	504037.5
194.515396	506657.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113950
PEPMASS=152.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paracetamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113950
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113950
SCANS=744
52.5373	427599.1875
56.605202	409419.0
63.0998	389046.59375
65.0383	21575180.0
65.042603	3544003.0
65.091797	476238.8125
67.053802	575280.125
67.355598	422172.3125
71.310501	397260.1875
80.0495	784005.8125
81.057602	440369.09375
82.064796	2987656.0
92.049103	7754923.0
92.056	808587.3125
93.033096	5061519.0
93.056999	2042471.0
105.722504	462577.09375
105.9776	410253.3125
109.051903	2055470.0
110.0597	78004448.0
110.069099	6434594.0
110.073196	2810071.0
111.043701	15091970.0
111.053299	1202969.0
121.039299	3397670.0
125.0597	739569.5
132.426697	432599.8125
134.059601	1435643.0
150.395004	518747.90625
152.070404	64418808.0
152.085403	3418047.0
152.092102	2043181.0
164.486206	424390.09375
168.628098	475285.3125
172.926102	406668.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113951
PEPMASS=152.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paracetamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113951
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113951
SCANS=745
65.0383	9527203.0
65.042702	1492699.0
67.054497	356450.6875
76.939102	258744.203125
77.169502	282874.0
80.049797	422166.90625
82.064903	1202310.0
89.668701	234608.0
92.049202	3471485.0
93.033203	2094456.0
93.057198	796548.875
109.0522	666708.375
110.059799	33589160.0
110.069199	2697703.0
110.073303	1225340.0
111.0438	6330894.0
121.039398	1435667.0
134.060196	733950.375
152.070496	29749450.0
152.085495	1512685.0
152.0923	1048058.0
159.761993	318714.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113953
PEPMASS=152.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paracetamol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113953
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113953
SCANS=746
61.758598	847778.875
66.628899	882764.375
73.1912	857961.375
90.552002	762852.625
110.0597	371840096.0
110.069099	31315000.0
110.073196	13516720.0
111.043602	3778984.0
128.946304	860495.625
134.059692	13637350.0
136.458694	926216.8125
152.070297	19536180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113954
PEPMASS=152.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paracetamol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113954
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113954
SCANS=747
54.805801	1517552.0
70.505997	1656488.0
85.312599	1884628.0
92.784103	1613316.0
110.059799	229584096.0
110.069199	18441390.0
110.073196	8635131.0
111.043999	3039417.0
128.068497	2382702.0
134.059998	10158310.0
134.071793	2749001.0
152.070404	10948020.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113956
PEPMASS=152.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paracetamol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113956
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113956
SCANS=748
73.572502	1166752.0
83.042999	1190850.0
110.059799	98134896.0
110.069298	8895081.0
111.043999	1946450.0
126.864403	1304072.0
134.059799	3740848.0
137.384293	1223472.0
152.070496	5104315.0
153.181	1113483.0
179.048798	1290869.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113957
PEPMASS=152.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paracetamol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113957
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113957
SCANS=749
54.497002	489918.0
81.116699	462303.0
110.059799	36306500.0
110.069099	3049175.0
123.944298	621125.1875
134.059906	1464314.0
152.070496	2348916.0
203.282196	478125.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113959
PEPMASS=152.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paracetamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113959
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113959
SCANS=750
55.0541	66486.398438
57.772598	8624.650391
64.966003	7544.080078
65.0383	5057000.0
66.041702	419765.1875
66.045799	15289.389648
67.038101	10744.620117
67.041397	175519.59375
67.054001	84897.046875
68.044899	10077.620117
68.0495	11772.69043
80.049202	123213.601562
81.052399	9378.339844
81.056999	54089.199219
82.064903	608237.625
83.049004	36755.871094
83.068298	25073.029297
92.049202	1506514.0
93.033302	1097280.0
93.057098	270934.8125
94.036598	53763.851562
94.0606	26034.509766
99.868698	9396.900391
106.065804	11149.419922
108.044502	10864.879883
109.052101	402864.3125
109.739799	14571.519531
110.059799	13880390.0
110.233803	10494.320312
110.380997	14765.790039
111.0438	2452479.0
111.063103	1236997.0
112.047203	178246.0
121.039497	249015.5
122.042999	30563.109375
128.597702	9445.320312
133.076401	19012.400391
134.059906	331347.40625
135.117096	15286.929688
152.070602	7511236.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113960
PEPMASS=152.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paracetamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113960
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113960
SCANS=751
55.054001	59409.480469
57.177799	7599.490234
63.022701	11340.599609
65.0383	4710480.0
65.042198	150092.09375
66.041603	216861.09375
67.038101	10028.230469
67.041298	151180.5
67.053902	77492.0625
67.296204	7712.720215
69.033302	13330.370117
70.028099	8623.900391
80.049202	122762.203125
81.056999	60571.070312
82.064796	591889.125
83.048798	43778.390625
83.0681	10735.950195
92.049202	1510664.0
93.033203	1091502.0
93.056999	246299.296875
94.0364	25928.109375
94.060501	13148.759766
106.065498	10268.639648
107.049202	14425.950195
108.045097	9510.929688
109.052002	373719.6875
109.739304	13819.580078
109.746399	10579.070312
110.0597	12867190.0
110.213997	9700.709961
110.222504	9247.080078
110.374199	13213.169922
110.382698	18751.150391
111.043701	2498680.0
111.063004	679242.625
112.046997	113908.5
121.039398	237310.203125
122.042603	14916.030273
133.075897	15688.799805
134.059906	304796.0
135.117096	13414.410156
151.549896	9458.790039
152.070496	6516612.0
202.077606	840.130005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113962
PEPMASS=152.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paracetamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113962
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113962
SCANS=752
55.054001	44189.730469
58.623798	9629.389648
64.9702	82911.09375
65.0383	3246074.0
65.1045	15831.429688
65.108704	69451.96875
65.971802	8618.769531
66.038399	12958.55957
66.041603	196452.90625
67.041298	106977.5
67.053902	62333.929688
80.049103	90479.882812
81.056999	49905.21875
81.9683	10166.780273
82.064796	392446.59375
83.049103	20844.550781
91.9338	17653.970703
92.049202	968762.3125
92.167297	19042.039062
92.916	15176.040039
93.033203	642998.625
93.056999	182296.703125
93.153603	13762.299805
94.0364	22873.730469
94.060699	13718.339844
94.2416	9993.150391
109.052002	250301.796875
109.909897	172211.296875
110.0597	9049352.0
110.200401	12584.379883
110.205299	38873.171875
110.214897	140487.59375
110.891899	33484.078125
110.910896	9386.799805
111.043701	1710315.0
111.063004	614613.8125
111.193298	14031.75
111.200996	27172.480469
111.219398	10038.299805
112.047096	78480.5625
117.219704	9313.620117
120.0439	11953.860352
121.039299	166833.296875
133.075699	15672.160156
134.059799	200090.296875
134.534897	8686.179688
135.116394	15356.870117
137.046906	25925.289062
151.826996	77554.851562
152.070496	5011916.0
152.307602	16284.580078
152.322601	58132.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113963
PEPMASS=152.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paracetamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113963
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113963
SCANS=753
50.497501	7951.660156
55.054199	37848.039062
61.423199	7906.609863
65.038498	2487083.0
66.0383	13274.990234
66.041801	173574.703125
66.045799	6897.589844
67.038902	6824.709961
67.041496	78677.320312
67.054001	39850.460938
77.776604	9603.929688
80.049301	88976.390625
81.057098	29167.699219
82.065002	301627.3125
83.0494	15101.30957
83.068398	12298.830078
84.221199	7503.100098
92.0494	758254.375
93.033401	497245.90625
93.057198	139666.0
94.036499	22998.589844
94.060699	12971.040039
109.052101	192314.09375
110.059898	6875946.0
111.0439	1324821.0
111.063301	513630.8125
112.047096	62824.390625
121.039597	130316.296875
122.043297	14797.219727
124.687798	9451.330078
134.059998	156166.40625
137.046997	38422.96875
152.070602	3726595.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113964
PEPMASS=152.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paracetamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113964
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113964
SCANS=754
51.628101	7589.140137
53.355301	9570.19043
55.053902	29699.990234
57.721298	7747.120117
65.0382	2139291.0
65.044197	56509.289062
66.0382	11161.740234
66.041496	142042.296875
67.041199	77931.78125
67.053802	35339.839844
80.049004	53741.859375
81.0569	24390.919922
81.705902	9156.599609
82.064598	263115.8125
83.048897	9995.969727
84.7948	7789.700195
91.220497	8108.390137
92.049004	663871.3125
93.032997	447642.90625
93.051102	14789.129883
93.0569	110631.703125
94.036102	13593.980469
109.051804	159179.703125
110.059502	6037208.0
111.043602	1161215.0
111.062897	357246.8125
112.046799	63055.03125
121.039101	112882.398438
122.042801	11103.280273
128.917694	7387.149902
132.334793	9632.549805
134.059601	137623.09375
135.116806	12505.889648
152.070206	3377268.0
195.4319	8901.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113966
PEPMASS=152.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paracetamol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113966
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113966
SCANS=755
58.088799	229706.796875
58.285999	234926.0
84.930496	248122.5
109.909599	1330684.0
110.059799	67990408.0
110.206299	500029.40625
110.215302	1216358.0
111.043503	763685.5
116.986504	258422.203125
134.059906	2516467.0
143.244797	244164.0
152.070496	1322481.0
191.2883	281554.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113967
PEPMASS=152.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paracetamol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113967
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113967
SCANS=756
62.921001	9227.049805
63.231998	7600.669922
92.049202	11677.790039
93.033401	12459.370117
95.695198	9432.200195
109.8974	35066.078125
109.909599	136654.203125
110.059799	9104691.0
110.193802	10520.769531
110.201401	14440.589844
110.215698	135917.5
111.035698	10689.870117
111.0438	127629.296875
134.059906	325724.0
134.071594	18474.449219
135.116501	13822.519531
152.070496	198926.203125
165.432297	8902.299805
181.308807	8893.200195
184.949005	8887.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113969
PEPMASS=158.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=tranexamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)C(=O)O)CN
INCHI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
INCHIAUX=GYDJEQRTZSCIOI-LJGSYFOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113969
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113969
SCANS=757
53.038399	1068580.0
55.054001	12218330.0
55.0574	2651419.0
55.132099	268338.59375
57.033401	552781.8125
64.320297	309616.6875
65.038399	1483930.0
67.054001	34379380.0
67.058502	5635588.0
67.060799	1354741.0
79.054001	1300534.0
80.061798	828850.8125
81.069603	2029715.0
91.053902	1700242.0
93.069603	7520626.0
95.085197	144355392.0
95.092903	15030480.0
95.096298	4756042.0
105.0448	707220.125
107.186302	241066.59375
118.434502	294342.09375
123.0802	18224930.0
123.0914	1168350.0
141.090897	4534042.0
141.103806	375943.6875
158.117493	23063170.0
158.133194	1152682.0
158.140305	784941.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113970
PEPMASS=158.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=tranexamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)C(=O)O)CN
INCHI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
INCHIAUX=GYDJEQRTZSCIOI-LJGSYFOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113970
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113970
SCANS=758
53.038399	1114796.0
53.041199	628311.1875
55.054001	11223530.0
55.0574	2278224.0
57.033501	499667.6875
65.0383	1163710.0
67.053902	28616730.0
67.058502	4877518.0
79.053902	1042680.0
80.062202	529457.8125
81.069603	1724958.0
84.688301	294013.6875
91.053802	1595094.0
93.069504	6327492.0
95.049202	547936.0
95.085197	115530704.0
95.092796	12069740.0
95.096199	3825628.0
105.044601	555879.5
123.080101	13035250.0
123.0914	976132.1875
141.090607	2828282.0
158.117401	17075670.0
158.132996	977811.3125
180.700195	273946.5
182.895401	284288.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113972
PEPMASS=158.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=tranexamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)C(=O)O)CN
INCHI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
INCHIAUX=GYDJEQRTZSCIOI-LJGSYFOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113972
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113972
SCANS=759
53.038601	821024.8125
53.040901	389327.5
55.054001	10823590.0
55.0574	2153982.0
57.033501	565689.375
58.667	317581.59375
65.038399	1343898.0
65.041801	555689.8125
65.657898	317328.5
67.053902	29807360.0
67.058502	4883902.0
67.060799	1360764.0
73.028297	376326.5
79.053902	1152674.0
80.061897	872000.125
81.069702	2026199.0
91.054001	1193933.0
93.069504	6804284.0
95.0494	746734.375
95.085197	114680400.0
95.092796	11989540.0
95.096298	3939978.0
105.044899	688861.625
109.5084	310616.8125
113.815697	402728.8125
123.080101	12512790.0
123.0914	837330.8125
123.3311	352234.09375
141.090607	2692403.0
142.1922	329853.5
158.117401	15795490.0
173.478302	465946.09375
180.723694	322257.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113973
PEPMASS=158.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=tranexamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)C(=O)O)CN
INCHI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
INCHIAUX=GYDJEQRTZSCIOI-LJGSYFOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113973
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113973
SCANS=760
53.038399	1291922.0
54.565899	325344.8125
55.054001	10617770.0
55.0574	2249175.0
56.751301	288525.5
57.033401	581267.6875
61.444599	300253.40625
65.0383	1111558.0
65.041801	410892.8125
67.053902	27858800.0
67.058502	4443850.0
75.364098	289970.40625
79.053802	967442.375
79.058601	312732.8125
80.062202	454827.09375
81.069504	1480793.0
86.202797	365743.09375
91.053902	930883.625
93.069504	6446777.0
95.085197	104651696.0
95.092796	11064690.0
95.096298	3706318.0
105.0448	375053.40625
123.080101	11296600.0
123.0914	833834.625
141.090897	2992595.0
150.382904	331821.6875
158.117401	13854080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113975
PEPMASS=158.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=tranexamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)C(=O)O)CN
INCHI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
INCHIAUX=GYDJEQRTZSCIOI-LJGSYFOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113975
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113975
SCANS=761
53.038502	518995.59375
53.041199	462381.90625
53.963699	209779.40625
55.054001	8316963.0
55.0574	1792350.0
57.033699	316319.40625
65.0382	1036839.0
67.053902	25165220.0
67.058502	4202393.0
67.060799	1077981.0
79.053802	1024883.0
80.061996	498880.6875
81.069603	1783866.0
84.976196	252354.796875
91.054001	774903.6875
93.069603	5387565.0
95.085197	106618304.0
95.092796	11407250.0
95.096298	3578759.0
105.045197	411624.90625
113.095703	392580.8125
123.0802	10900250.0
123.0914	704360.875
125.413101	229084.796875
141.090607	2580468.0
158.117401	13340720.0
173.477798	488482.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113976
PEPMASS=158.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=tranexamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)C(=O)O)CN
INCHI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
INCHIAUX=GYDJEQRTZSCIOI-LJGSYFOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113976
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113976
SCANS=762
53.038502	2527124.0
55.0541	29264720.0
57.033401	1201229.0
65.038399	2666691.0
66.981499	1398244.0
67.054001	80045160.0
67.128502	1208376.0
79.054001	2380591.0
80.061897	1480911.0
81.069504	4460790.0
91.054001	2438531.0
93.069603	16925460.0
94.963402	4300770.0
95.049004	1778378.0
95.085197	296968800.0
95.211502	3571595.0
97.834602	683285.6875
105.044197	711344.125
123.0802	5486739.0
123.376999	664401.625
134.270798	653964.375
141.090698	4153453.0
158.117493	14744800.0
203.178696	621954.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113978
PEPMASS=158.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=tranexamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)C(=O)O)CN
INCHI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
INCHIAUX=GYDJEQRTZSCIOI-LJGSYFOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113978
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113978
SCANS=763
50.569901	634984.375
53.038601	2454236.0
55.0541	29591800.0
57.033501	965000.125
58.494701	625835.3125
65.0383	2784343.0
67.054001	81835432.0
79.053902	1866527.0
80.061798	1462032.0
81.069702	5534373.0
91.053902	2435334.0
93.063904	863312.375
93.069702	15434120.0
95.085297	307490688.0
121.7285	656263.5
123.080299	6707028.0
126.049797	609842.125
141.090897	3950708.0
158.117493	16666720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113979
PEPMASS=158.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=tranexamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)C(=O)O)CN
INCHI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
INCHIAUX=GYDJEQRTZSCIOI-LJGSYFOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113979
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113979
SCANS=764
53.038399	3174375.0
55.000801	812960.875
55.0541	35518632.0
61.379501	800769.375
61.753399	857237.625
65.038399	3752420.0
66.982597	2029430.0
67.054001	98668416.0
67.127998	1969179.0
76.368401	677848.375
79.0541	3125133.0
80.061699	2105160.0
81.069702	5521282.0
85.18	709118.1875
91.054001	3609824.0
93.069702	17599110.0
94.964699	5937289.0
95.049103	2750929.0
95.085297	321809792.0
95.202698	1796369.0
95.210197	5293139.0
105.044899	1126212.0
111.035698	724531.375
123.080299	8375521.0
133.844406	668943.625
141.090805	5035590.0
157.903305	849831.625
158.117599	21242570.0
177.463394	852904.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113981
PEPMASS=158.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=tranexamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)C(=O)O)CN
INCHI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
INCHIAUX=GYDJEQRTZSCIOI-LJGSYFOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113981
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113981
SCANS=765
51.834999	661012.8125
53.038399	1969120.0
55.0541	23402730.0
55.108799	697450.125
57.033298	794587.1875
63.421001	674481.375
65.038399	2418986.0
66.982399	1264654.0
67.054001	64193448.0
67.127701	1463766.0
74.505402	559453.3125
79.054001	2208186.0
80.0616	831189.625
81.069603	4134712.0
82.647301	614498.0
91.0541	2157782.0
93.069702	12192690.0
94.964798	5398171.0
95.085197	250171008.0
95.202499	1356134.0
95.210098	3909104.0
121.983002	632430.875
123.080299	5342824.0
141.090897	2967059.0
158.117493	11964910.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113982
PEPMASS=158.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=tranexamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)C(=O)O)CN
INCHI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
INCHIAUX=GYDJEQRTZSCIOI-LJGSYFOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113982
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113982
SCANS=766
53.038399	1298868.0
55.0541	17212060.0
57.033298	915332.875
65.038498	1325063.0
67.054001	59087300.0
79.054199	1881039.0
81.069702	3031923.0
89.788002	597016.5
91.054199	1706913.0
93.069603	12162560.0
94.956703	678018.3125
94.963303	2548763.0
95.085197	246826800.0
95.2118	2221850.0
100.239502	693814.625
123.080299	5218398.0
141.090897	3000989.0
144.969193	694323.875
158.117493	13144080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113984
PEPMASS=158.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=tranexamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)C(=O)O)CN
INCHI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
INCHIAUX=GYDJEQRTZSCIOI-LJGSYFOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113984
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113984
SCANS=767
54.929298	337640.6875
67.054001	852673.625
81.686699	343298.40625
90.715401	332906.3125
94.833199	421201.3125
94.959198	1177926.0
94.966904	7063827.0
95.085297	232998208.0
95.193497	370899.90625
95.2005	892420.125
95.207802	7323516.0
121.060402	340424.6875
122.905602	926619.375
123.080299	36443280.0
123.260201	894009.875
129.397095	370708.3125
140.107193	476060.3125
140.877106	1340741.0
141.090805	59443008.0
141.312195	1594270.0
156.338394	344578.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113985
PEPMASS=158.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=tranexamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)C(=O)O)CN
INCHI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
INCHIAUX=GYDJEQRTZSCIOI-LJGSYFOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113985
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113985
SCANS=768
52.709599	820506.625
56.916698	614590.3125
67.054001	915924.3125
73.776398	644816.375
94.958397	1431979.0
94.966202	9206082.0
95.021797	681587.6875
95.085098	331133792.0
95.208199	10034450.0
95.344101	868561.625
122.903999	1061117.0
123.080101	51795360.0
123.260902	1251309.0
125.350601	786827.125
140.875595	2131137.0
141.090607	80614976.0
141.312897	1929901.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113987
PEPMASS=158.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=tranexamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)C(=O)O)CN
INCHI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
INCHIAUX=GYDJEQRTZSCIOI-LJGSYFOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113987
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113987
SCANS=769
54.736198	976584.375
65.010399	1116241.0
83.534599	1044681.0
93.432404	998315.1875
94.966499	6548651.0
95.085197	217284992.0
95.208199	6431591.0
123.0802	31624940.0
123.260597	987251.375
140.875107	1067696.0
141.090698	51378352.0
156.495895	1081942.0
173.501099	1275795.0
177.4646	981235.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113988
PEPMASS=158.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=tranexamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)C(=O)O)CN
INCHI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
INCHIAUX=GYDJEQRTZSCIOI-LJGSYFOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113988
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113988
SCANS=770
53.837502	576633.3125
72.950302	585413.625
73.533096	628127.3125
94.9664	3160562.0
95.085197	103413800.0
95.208298	3193449.0
123.0802	16561470.0
141.090698	26896150.0
161.015305	640921.375
177.532303	784408.375
206.240601	639377.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113990
PEPMASS=158.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=tranexamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)C(=O)O)CN
INCHI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
INCHIAUX=GYDJEQRTZSCIOI-LJGSYFOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113990
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113990
SCANS=771
57.901001	349142.40625
75.560799	299653.5
75.625999	330610.40625
75.638603	299676.5
94.962799	663253.8125
95.085197	35919208.0
110.936203	328867.90625
123.0802	5627097.0
128.008499	385692.8125
141.090698	9004928.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113991
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113991
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113991
SCANS=772
51.022999	975989.0
52.600899	332613.40625
65.038498	482208.5
77.038399	4128608.0
79.053902	19701150.0
79.0597	2484075.0
80.0494	937100.6875
80.4067	371707.0
85.580704	370054.09375
91.053902	23475370.0
91.061096	2431044.0
93.069603	24362900.0
93.076897	2403891.0
94.065399	865724.125
95.048798	29910030.0
95.056396	3012792.0
102.046097	2341334.0
103.053902	182226800.0
103.0625	16171930.0
103.066299	5789178.0
105.044403	29108340.0
105.053299	2607660.0
105.057297	1310359.0
105.070297	636895.375
107.048897	9627736.0
107.057602	707563.3125
118.064903	3019501.0
119.072701	3370289.0
120.080498	501240896.0
120.091202	37314448.0
120.095802	16291630.0
121.064796	577827.125
131.048904	11312680.0
131.060806	883043.8125
149.059601	5521607.0
149.623398	390489.1875
166.086197	15519580.0
182.151001	388796.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113992
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113992
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113992
SCANS=773
51.023201	1362846.0
54.965599	1060464.0
62.241901	1027467.0
63.388901	1186761.0
63.814701	1006213.0
69.3106	1080471.0
69.813698	1165465.0
77.038597	4051701.0
79.053902	21169930.0
91.054001	26063300.0
91.060997	2765161.0
93.069603	28215350.0
95.048897	34773912.0
95.056396	3582801.0
102.046204	4001187.0
102.053497	1750224.0
103.053902	206346208.0
103.062599	18910550.0
103.066299	6475392.0
105.044502	34553660.0
105.053299	2884872.0
107.048897	10115660.0
113.384003	1189391.0
118.064903	4014798.0
119.072701	3432460.0
120.080498	626122304.0
120.091202	46046248.0
120.095901	22005210.0
131.048996	12386930.0
141.782898	1147977.0
149.059494	6058430.0
166.086197	18891690.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113994
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113994
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113994
SCANS=774
50.7617	1084037.0
51.023102	1424220.0
55.320801	1193411.0
77.038399	3605200.0
79.053802	20271310.0
79.059601	2770267.0
91.053802	26297230.0
91.060799	3079071.0
93.069504	26568060.0
93.077003	3069724.0
95.048698	37304920.0
95.056297	4049768.0
102.046097	4269235.0
103.053802	208843104.0
103.062401	20715130.0
103.066299	6254442.0
105.044296	37000232.0
105.052902	2940583.0
105.057297	1785878.0
106.040802	1275710.0
107.048798	11876420.0
118.065201	2343531.0
119.072601	3484094.0
120.080399	571526272.0
120.091103	46336380.0
120.095901	18916340.0
131.048798	12461820.0
149.059402	5638487.0
166.085999	18098540.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113996
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113996
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113996
SCANS=775
50.701099	1500588.0
54.051102	1089812.0
77.038696	3105038.0
78.041801	1155578.0
79.053902	15324520.0
91.053902	21171540.0
91.060997	2544710.0
92.473999	999066.3125
93.069504	16157680.0
95.048798	27411650.0
102.0466	2490516.0
103.053902	151405296.0
103.0625	13754390.0
103.066299	5207623.0
105.044403	26369710.0
105.052902	2169742.0
107.048698	6974733.0
118.065002	3316665.0
119.073097	2431919.0
120.080498	396645504.0
120.091103	29882430.0
120.095901	14470120.0
131.048798	8325176.0
149.059402	4791664.0
166.086304	14530960.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113997
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113997
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113997
SCANS=776
56.784	570678.1875
59.1441	543987.625
60.198399	613013.125
77.038803	1224309.0
79.053902	5751275.0
85.386902	625450.0
91.054001	6189365.0
93.069504	7842386.0
95.048798	8980680.0
102.0467	1009911.0
103.053902	55916500.0
103.0625	4785079.0
103.066498	1941902.0
105.044403	9440542.0
107.049004	3485841.0
118.065201	1020229.0
120.080498	168715104.0
120.091103	12447280.0
120.095901	5426209.0
131.048706	3086113.0
135.438095	607566.375
149.059601	1781970.0
156.909195	708317.3125
165.170593	605284.875
166.086197	5603546.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113999
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Phenylalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113999
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006113999
SCANS=777
50.194599	774452.625
51.023399	1134722.0
77.038902	1891777.0
91.054604	1733678.0
103.054398	1365359.0
107.049004	1830023.0
119.073799	940067.1875
120.080399	1706039040.0
120.091003	137996192.0
120.095901	58638800.0
129.807495	1047009.0
131.048904	34093560.0
131.060806	2327556.0
148.075394	4160712.0
149.059494	75241720.0
149.073898	4055067.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114000
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Phenylalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114000
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114000
SCANS=778
51.480499	3690132.0
57.139301	2942739.0
57.9338	3028904.0
87.4524	3592976.0
120.080498	1754464000.0
120.091103	139226096.0
120.095901	61064448.0
121.934601	3703157.0
131.048904	32964200.0
148.073502	3773695.0
149.059494	82556304.0
149.074097	5119987.0
172.530594	3858048.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114002
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Phenylalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114002
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114002
SCANS=779
50.621498	2335952.0
51.212799	2488680.0
66.871696	2900796.0
90.315697	2574287.0
91.054298	3058325.0
106.134903	2492732.0
107.0494	2564561.0
116.7677	2640721.0
120.080498	1449298944.0
120.091103	112062000.0
120.095901	50280600.0
131.048996	24363300.0
135.909607	2544252.0
148.075607	3395568.0
149.059494	66933792.0
153.032303	2487770.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114003
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Phenylalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114003
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114003
SCANS=780
50.865398	2130359.0
93.280098	2638737.0
116.022797	2374198.0
120.080498	532848896.0
120.091103	39021712.0
120.095802	17695030.0
122.6576	2124518.0
131.048798	10449230.0
149.059601	20172550.0
155.577103	2560003.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114005
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Phenylalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114005
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114005
SCANS=781
55.364201	726149.6875
82.935699	826164.6875
104.963699	921147.625
120.080498	128258200.0
120.091103	9461557.0
120.096001	4896953.0
122.607002	799555.125
131.049805	1843642.0
149.059402	5802095.0
173.496704	1515957.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114006
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114006
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114006
SCANS=782
51.022701	7227.22998
59.699699	7416.569824
72.638901	8701.339844
77.0383	28992.820312
79.054001	120918.101562
80.0495	8387.230469
91.048103	10655.570312
91.0541	136002.40625
93.063797	9310.790039
93.069702	154968.296875
94.064301	6574.569824
95.042503	11989.650391
95.048897	210338.796875
102.046303	10881.570312
103.0541	1036366.0
105.044502	88513.570312
107.049004	47191.148438
110.271301	6831.930176
118.065102	28300.419922
119.073196	18803.199219
120.080597	2847912.0
124.086403	22180.75
125.070702	7681.060059
131.049103	66732.046875
144.080994	9147.099609
149.059692	19112.109375
166.085907	37474.550781
166.099503	7580.220215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114008
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114008
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114008
SCANS=783
54.231998	5061.689941
77.038399	25041.630859
79.049301	5998.22998
79.054001	75823.96875
80.049103	5938.009766
91.0541	106732.398438
93.063599	8297.94043
93.069702	97392.59375
95.042503	7561.52002
95.048897	153051.0
96.536003	4832.689941
102.046204	7701.560059
103.0541	775188.875
105.044601	69910.1875
107.049004	46288.410156
118.065102	24526.759766
119.0728	12654.610352
120.080597	2176972.0
124.0476	5355.0
124.086899	23254.699219
131.049103	46522.449219
144.080902	7307.029785
145.1297	5039.870117
149.059692	8842.040039
153.799393	4346.490234
166.086105	29313.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114010
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114010
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114010
SCANS=784
54.560299	3762.439941
66.535797	3630.100098
77.038399	27152.279297
79.0495	3690.120117
79.054001	63937.640625
80.049202	5815.839844
91.048103	5842.25
91.054001	86582.203125
93.063698	6521.77002
93.069603	87231.382812
94.064598	5013.529785
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102.046204	8951.030273
103.054001	672348.875
105.044502	56829.0
107.048798	36883.179688
118.065002	14585.75
119.072899	10920.200195
120.080498	1884566.0
124.086502	20871.220703
126.944	4430.740234
131.048904	43546.628906
144.080505	5998.310059
149.059799	11229.799805
166.086197	32507.369141
200.808899	4331.919922
205.438202	4424.319824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114011
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114011
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114011
SCANS=785
67.384804	3408.969971
77.038399	22140.539062
79.0495	4580.990234
79.054001	57379.121094
80.0494	3971.939941
86.276199	4241.569824
91.0541	73310.0
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102.046402	9148.400391
103.0541	566435.3125
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118.065002	8802.209961
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120.080597	1598560.0
120.658897	3558.909912
124.0867	19712.710938
131.048996	38010.929688
144.081497	4252.379883
149.059998	8271.160156
166.086197	18985.089844
197.148193	3668.820068
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114013
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114013
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114013
SCANS=786
51.022701	3561.889893
58.034199	3295.600098
77.0383	16112.230469
78.332001	3406.030029
79.053902	54081.089844
83.318199	3764.669922
91.054001	65933.5
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102.046097	7777.97998
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118.064697	10265.099609
119.072998	8909.639648
120.080498	1350094.0
124.086601	20844.480469
131.048798	30282.970703
136.644608	3404.379883
149.059998	7414.939941
152.692993	4264.600098
166.085907	19690.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114014
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Serotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114014
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114014
SCANS=787
50.015499	18798.820312
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52.0186	9407.25
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62.015598	12759.469727
63.0233	34006.238281
65.038399	218489.90625
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79.0597	83731.960938
80.049103	81146.101562
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89.0383	187568.5
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102.046402	30192.919922
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105.082298	73763.828125
106.042	19309.150391
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131.049103	503203.6875
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131.0849	54711.300781
132.044403	97043.203125
132.080597	5116720.0
132.092804	337848.3125
132.098206	155745.09375
133.052094	1270365.0
133.064697	1248121.0
133.076996	112122.203125
133.082504	34412.109375
134.059906	193694.90625
140.049393	201784.796875
141.057098	266143.8125
142.065002	1532374.0
142.078506	90663.398438
142.084106	43374.121094
143.048492	45367.378906
143.072906	1491795.0
143.0867	84968.671875
143.092407	57232.140625
144.044403	143821.703125
144.056702	133812.203125
145.052094	198663.796875
146.059799	22871.060547
148.075394	119740.0
150.055099	77923.84375
158.060303	141244.703125
159.067993	2208832.0
159.084305	100663.398438
159.090698	72721.9375
160.075607	45173500.0
160.091705	2357207.0
160.098694	1394597.0
161.061905	21700.830078
161.079407	16596.789062
162.054504	40426.671875
170.071396	112016.703125
171.055298	88340.03125
177.102798	55102.980469
202.077698	1064.47998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114016
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Serotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114016
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114016
SCANS=788
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170.071594	131682.90625
171.055695	83923.179688
177.102905	58299.238281
202.078506	969.450012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114017
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Serotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114017
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114017
SCANS=789
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170.071304	95547.03125
171.055099	73311.773438
173.495804	21935.859375
177.102402	43010.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114019
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Serotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114019
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114019
SCANS=790
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91.060799	33243.460938
92.049301	19179.689453
93.034203	9474.730469
94.028801	12045.620117
94.040901	152454.203125
95.048698	203855.0
96.044098	8188.169922
98.986702	11753.669922
102.0466	16743.039062
103.053902	308713.09375
103.062599	29879.949219
104.049202	114555.898438
104.057701	10310.639648
104.061996	8556.120117
105.0336	15238.879883
105.044403	176959.703125
105.057098	72111.84375
105.069504	1195708.0
105.0784	115322.601562
105.082199	41791.460938
106.041702	9743.780273
106.064796	36907.960938
107.048798	128272.796875
114.047501	14870.389648
115.053902	4482447.0
115.064003	382551.3125
115.068398	165758.296875
116.049103	241616.796875
116.061996	47624.851562
117.0569	2617506.0
117.067596	262539.1875
117.076897	72237.851562
118.041901	12898.679688
118.064697	48212.140625
119.049797	16369.129883
120.044098	45602.28125
120.080299	20524.029297
121.039703	19472.310547
130.064804	509245.5
131.048904	238027.0
131.060898	16264.639648
131.072601	384337.90625
132.044296	38845.648438
132.080505	2806128.0
132.092804	191067.5
132.098099	90771.453125
133.052002	638194.3125
133.064606	658322.1875
133.076904	59368.648438
133.082993	15170.570312
134.059799	103677.898438
140.048996	109958.296875
141.057098	134634.90625
142.064896	855743.875
142.078506	55127.191406
142.084702	28373.660156
143.048401	25494.099609
143.072693	773536.8125
143.086502	51304.449219
143.092102	26009.310547
144.044205	91207.71875
144.056396	72589.25
145.052002	99758.226562
146.059906	9592.530273
148.075394	52771.570312
150.054993	30634.759766
158.059998	79162.429688
159.067795	1207934.0
159.083893	59055.941406
159.090805	43643.589844
160.075394	24468030.0
160.091599	1360548.0
160.098602	798499.5
160.669495	10589.259766
161.060501	17337.460938
162.054504	25359.220703
170.071198	53465.0
171.055405	50704.019531
177.102005	31022.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114021
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Serotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114021
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114021
SCANS=791
54.033901	19501.400391
55.017799	25432.330078
56.9646	34832.589844
63.7533	8099.589844
65.038399	47653.039062
67.041397	139944.203125
67.045799	19785.759766
77.038597	22487.630859
78.046402	16606.849609
79.053902	156419.796875
79.0597	22307.029297
80.049202	23147.720703
84.959396	102579.203125
89.0383	41427.328125
90.046097	26352.539062
91.053902	151422.90625
91.060898	18049.589844
91.869797	8655.389648
92.0494	10233.730469
94.041	61164.25
95.048698	100170.296875
103.053902	148953.59375
104.049202	47993.328125
105.044403	100600.203125
105.057098	50097.179688
105.069603	579183.125
105.0784	50318.421875
106.065002	24297.050781
107.048897	73138.203125
111.470299	8255.209961
115.054001	2326429.0
115.064003	188279.203125
115.068398	80341.289062
116.049103	112068.398438
116.061897	25153.810547
116.997101	9210.599609
117.056999	1386786.0
117.067596	125799.398438
117.071701	45453.691406
118.065102	17921.570312
119.047699	8214.610352
120.044998	17184.019531
120.081596	10255.200195
121.039703	10594.129883
130.065002	270780.40625
131.048904	134966.296875
131.072601	225933.09375
132.080597	1470378.0
132.092804	97875.5
132.098099	43541.128906
133.052094	334617.8125
133.064697	345661.90625
133.076508	26934.220703
134.059799	60311.761719
140.049393	50777.921875
141.057098	66985.15625
142.064896	416101.40625
143.0728	436852.8125
143.086105	25286.679688
144.044205	36957.421875
144.056396	40042.398438
145.052002	50590.769531
146.059998	10714.959961
148.075607	30665.75
149.022598	10381.599609
150.056	19069.140625
150.763397	8493.849609
158.060196	42383.941406
159.067902	669484.125
159.083893	31690.609375
160.0755	12911820.0
160.091705	689337.8125
160.098602	399812.09375
162.054398	11282.900391
170.071304	36317.621094
171.055496	28695.189453
177.103195	22106.320312
185.400696	8302.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114022
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Serotonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114022
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114022
SCANS=792
50.015499	30101.380859
51.023701	37960.648438
52.018799	20618.220703
53.0028	16987.169922
60.493698	18482.220703
63.023701	34357.761719
64.225899	16695.859375
65.039299	28736.279297
75.023201	25114.150391
77.038902	51557.070312
115.054604	45432.320312
134.060501	45220.050781
148.072098	23534.060547
159.067505	93830.789062
159.486099	40485.359375
160.075302	128162800.0
160.0914	6454969.0
160.098297	4082771.0
160.669495	41159.980469
177.101898	5105947.0
177.120804	220145.09375
177.128799	150714.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114024
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Serotonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114024
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114024
SCANS=793
51.023399	40023.5
57.326099	25678.009766
61.8088	30479.349609
65.039597	31462.570312
77.039398	68117.367188
115.054901	49659.160156
134.060593	54575.691406
148.077393	36234.238281
159.067795	103077.296875
160.0755	147889504.0
160.091599	7619046.0
160.098602	4731094.0
160.669693	58660.398438
168.082397	54214.699219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114025
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Serotonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114025
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114025
SCANS=794
51.023499	21247.169922
54.552799	22129.460938
62.334999	20097.240234
65.039597	21700.960938
77.039101	19451.25
115.054497	30270.689453
159.068604	49864.25
160.075607	86067664.0
160.091599	4377029.0
160.098602	2663911.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114027
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Serotonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114027
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114027
SCANS=795
107.625999	14206.099609
136.397507	14413.349609
139.663696	18233.070312
159.067001	24898.179688
160.075394	30521040.0
160.091507	1660673.0
160.098404	915646.125
181.867294	19796.779297
204.611298	16461.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114028
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Serotonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114028
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114028
SCANS=796
57.583199	8279.700195
62.139801	7912.439941
62.818802	8308.099609
77.579903	7406.850098
89.0933	8039.02002
97.7314	7812.089844
129.701401	8361.139648
149.012497	13626.379883
149.024597	13530.370117
160.075394	6883576.0
160.091507	362593.5
160.098404	210015.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114030
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Serotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114030
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114030
SCANS=797
50.015202	16376.519531
51.0233	68802.65625
53.0387	29386.650391
54.033901	307252.40625
55.017899	461883.8125
62.015499	20536.029297
63.023399	40667.988281
65.038597	841193.5
66.046501	64996.890625
67.041603	2473554.0
68.013	16730.310547
75.023499	21086.419922
77.038597	706868.375
78.046501	101618.703125
79.054199	2264239.0
80.0494	265258.09375
81.033699	24793.060547
82.028801	83927.726562
89.038696	569956.375
90.046501	377619.3125
91.054298	1679599.0
92.012802	19205.279297
92.0495	114065.601562
93.033401	43567.859375
93.057297	117711.601562
93.070602	22469.009766
94.0298	41678.738281
94.041298	868298.625
95.049202	1479825.0
96.044403	83455.1875
102.0466	44030.691406
103.054298	1645234.0
104.049599	575562.875
104.062302	76094.007812
105.033897	82558.742188
105.0448	477718.40625
105.057198	443659.59375
105.07	7058540.0
106.041603	58847.828125
106.0653	246260.0
107.049301	742985.125
111.043999	89080.59375
113.038101	19226.160156
114.046501	66298.828125
114.710999	24387.080078
114.719902	31479.710938
115.054298	23883520.0
115.390701	39296.609375
116.049599	1193236.0
116.061996	180266.296875
116.705299	20968.519531
117.057404	13987590.0
118.041702	43322.378906
118.065201	246593.0
119.049301	59190.96875
120.044502	214690.296875
120.080803	83505.429688
121.039902	30467.679688
122.059898	35148.828125
124.076202	32285.919922
128.0504	24376.890625
130.065308	2417694.0
131.049393	1168783.0
131.073196	1764448.0
132.044495	246338.203125
132.057297	288489.40625
132.080994	12509820.0
133.052505	2767389.0
133.064896	2852030.0
134.060196	454323.8125
140.049698	482239.90625
141.057495	573892.875
142.065308	3624488.0
143.049194	155182.296875
143.062103	143100.09375
143.073105	3314797.0
144.044601	334812.09375
144.057007	234590.90625
145.052505	447666.40625
146.060898	46824.0
148.076004	229731.09375
150.055206	122871.398438
158.060501	280767.1875
159.068405	3995053.0
159.511597	76766.140625
159.528503	58307.128906
159.7892	22592.119141
160.075897	75592976.0
160.625595	65196.871094
160.643295	78461.296875
161.059906	79959.023438
161.077698	24228.970703
162.055405	75004.046875
170.071396	56761.0
171.055496	60296.808594
177.101898	31595.279297
202.078094	540.630005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114032
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Serotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114032
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114032
SCANS=798
50.0154	27756.400391
51.023201	87745.09375
53.038799	34831.621094
54.033901	293033.1875
55.017899	490673.40625
63.023399	57072.179688
65.038597	906296.8125
66.034103	19443.640625
66.046501	58412.46875
67.041702	2670329.0
71.583603	18599.759766
75.023003	18625.400391
77.038597	728976.8125
78.046501	138718.5
79.054199	2501626.0
80.013199	25939.630859
80.0495	301367.59375
82.0289	81843.65625
88.661903	20399.650391
89.038696	616877.3125
90.046501	342331.59375
91.054298	1881033.0
92.049599	96119.320312
93.033401	33580.429688
93.057297	111787.203125
94.028801	55676.710938
94.041397	940532.375
95.049202	1647065.0
96.044296	103608.601562
102.0467	72052.859375
103.054398	1805731.0
104.049599	635698.375
104.057999	24845.039062
104.062302	61456.578125
105.0336	105350.296875
105.044899	513616.5
105.057297	514301.8125
105.07	7958767.0
106.041702	78590.15625
106.0653	259851.59375
107.049301	849711.625
111.044296	84449.59375
114.046402	87292.117188
115.054298	26910550.0
116.049599	1427183.0
116.062103	246400.59375
117.057404	15654450.0
118.041702	48376.859375
118.065201	271666.09375
119.0494	55464.929688
120.044601	251264.90625
120.080803	106736.796875
121.040001	59482.898438
122.0597	35742.820312
124.076103	36661.109375
128.050293	44261.410156
130.065399	2708979.0
131.049393	1297968.0
131.073196	1932506.0
132.044601	310604.3125
132.057297	374761.40625
132.080994	14311950.0
133.052505	3182579.0
133.065002	3280862.0
134.060303	556624.3125
140.049606	544960.375
141.057495	689917.875
142.065308	4100284.0
143.049103	170616.0
143.061996	178319.296875
143.073196	3663531.0
144.044403	408280.3125
144.0569	268743.40625
145.052505	460936.0
146.059601	43125.5
148.076004	222685.0
150.055298	135450.296875
158.060593	336624.09375
159.068405	4523012.0
160.076004	82996624.0
160.408096	19868.970703
161.060104	112748.898438
161.079407	39531.648438
162.055496	87876.960938
170.071304	76663.867188
171.055695	60627.121094
177.101807	35637.148438
202.078293	511.019989
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114033
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Serotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114033
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114033
SCANS=799
50.015301	23657.599609
51.022999	64842.261719
53.038601	51136.480469
54.0312	20698.349609
54.033699	310884.1875
55.0177	525205.8125
63.023399	84773.859375
65.038399	925227.6875
66.033501	27909.179688
66.046204	48132.390625
67.041496	2854519.0
77.038399	745559.0
78.033997	26687.529297
78.046303	118178.601562
79.054001	2553535.0
80.049301	285126.8125
82.028503	109325.5
89.038399	613871.375
90.046303	450124.3125
90.075401	20531.960938
91.0541	1894075.0
92.0494	101131.898438
93.033203	48162.839844
93.0569	122773.398438
93.070396	22252.710938
94.028503	70483.640625
94.041199	902950.375
95.049004	1709019.0
96.044197	67630.023438
102.046402	61584.050781
103.0541	1962599.0
104.0494	640134.6875
104.061996	89909.21875
105.033699	115432.296875
105.044601	530465.875
105.057198	542678.3125
105.069801	8363682.0
106.041397	77942.023438
106.065002	277585.40625
107.049103	961713.125
111.044098	70116.65625
114.046303	94417.742188
114.718002	32998.550781
115.0541	29069890.0
115.391602	33258.660156
116.0494	1450703.0
116.061897	277254.3125
117.057198	16611680.0
118.041901	43909.710938
118.065002	282520.0
119.049103	86584.992188
120.044502	275387.0
120.080597	125474.601562
121.039703	81295.929688
122.0597	42186.730469
124.075996	27333.529297
130.065201	2713336.0
131.049194	1342287.0
131.073105	2054034.0
132.044403	301033.59375
132.057007	339333.90625
132.080795	15391300.0
133.052307	3317952.0
133.064804	3510518.0
133.073807	50473.460938
134.060104	568651.375
140.0495	544803.625
141.057297	659084.8125
142.065201	4597274.0
143.048996	195755.296875
143.061798	180339.296875
143.072998	3823769.0
144.044296	421530.1875
144.056793	267266.6875
145.052307	499485.8125
146.060394	32581.570312
148.075806	281180.09375
150.054993	154707.90625
158.060394	318269.1875
159.068207	5050321.0
159.509506	63322.769531
159.526505	84959.84375
160.075806	89117984.0
160.628006	91362.742188
160.644104	43339.878906
161.059799	111218.796875
162.055099	75111.476562
170.071304	70730.09375
171.055496	100462.5
177.101898	32928.621094
202.077698	443.149994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114035
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Serotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114035
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114035
SCANS=800
50.015499	38161.71875
51.023102	82258.0
53.053902	26949.029297
54.033699	336006.09375
55.0154	31525.550781
55.0177	493621.59375
62.015301	39565.859375
63.023201	43203.550781
65.038498	910745.0
66.046204	51726.761719
66.971001	22621.310547
67.041496	2652512.0
69.348801	24590.949219
71.894699	22972.570312
73.926102	22016.599609
77.038498	694172.3125
78.046402	107121.898438
79.0541	2447637.0
80.049301	326606.90625
82.028503	82757.3125
84.854401	28222.609375
89.038498	680777.875
90.046402	431371.59375
91.0541	1938537.0
92.049599	111221.296875
93.033501	57638.671875
93.057098	146898.703125
94.028503	54180.960938
94.041199	925072.8125
95.049004	1706190.0
96.044296	79535.132812
102.0467	79774.039062
103.054199	1975478.0
104.0495	621140.375
104.062103	84311.773438
105.033699	96936.226562
105.044701	607021.375
105.057198	541140.875
105.069901	7830795.0
106.041496	69560.476562
106.065102	240457.59375
107.049103	883446.375
110.060402	31438.310547
111.043999	97029.046875
114.0466	75205.09375
115.054199	28674740.0
116.0495	1505758.0
116.061798	224279.296875
117.057297	16586540.0
117.411301	28230.179688
118.042	44776.738281
118.065102	292281.6875
119.0494	83209.226562
120.044502	215646.90625
120.080803	129001.203125
121.040199	67264.742188
122.060097	56575.570312
128.049194	27515.160156
130.065308	2815193.0
131.049393	1420282.0
131.073105	2067590.0
131.082993	38928.269531
132.044495	318420.8125
132.057205	327113.6875
132.080902	14687200.0
133.052399	3172428.0
133.064896	3430168.0
133.075302	45055.019531
134.060196	571727.3125
140.049606	487457.0
141.057404	659828.8125
142.065308	4401139.0
143.048996	136768.296875
143.061996	191453.40625
143.073105	3899236.0
144.044495	406520.6875
144.0569	272760.3125
145.052597	458212.40625
146.059692	60208.539062
148.075897	276252.8125
150.055298	152019.296875
158.060593	354817.5
159.068405	5031634.0
159.514893	55442.851562
160.075897	91060064.0
160.641006	80460.703125
161.060104	121678.5
161.079697	48394.769531
162.055298	92086.921875
170.071701	66914.023438
171.055603	62480.988281
202.078903	535.429993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114036
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Serotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114036
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114036
SCANS=801
50.015202	22298.589844
51.0229	76274.890625
51.6194	18756.589844
53.038399	24637.050781
54.0336	261865.09375
55.017601	335607.90625
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62.621601	18731.580078
63.023102	43714.230469
65.0383	690999.625
66.0336	18426.179688
66.046204	50439.859375
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77.034103	29302.609375
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78.046097	80610.203125
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80.049103	202944.5
81.033501	27307.529297
82.028702	41159.671875
89.038399	462377.8125
90.046204	262116.5
91.054001	1395858.0
92.049202	96396.3125
93.032799	29161.580078
93.057098	86730.046875
94.028603	18571.820312
94.041	751915.8125
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96.043999	66794.03125
102.046402	56763.011719
103.054001	1421035.0
104.049202	456090.6875
104.061897	47132.179688
105.033798	61275.371094
105.044502	449430.40625
105.056999	439596.09375
105.069702	6113691.0
106.040901	65174.390625
106.064903	202754.5
107.048897	655646.0
111.0439	55713.171875
114.046097	87900.71875
114.718002	29151.529297
115.054001	21784880.0
115.390999	32813.960938
115.399696	40236.199219
116.049202	1017234.0
116.0616	217084.59375
117.056999	12634410.0
117.403297	24728.460938
118.041496	32569.640625
118.064903	232148.90625
119.049202	56409.601562
120.044197	180617.40625
120.080597	83903.726562
121.039101	67510.140625
122.059601	29826.5
128.050201	26094.369141
130.065002	2229467.0
131.049103	1037447.0
131.072906	1621831.0
132.044205	221583.59375
132.056793	239164.796875
132.080597	11815880.0
133.052094	2541476.0
133.064606	2659542.0
133.074295	38424.398438
134.059799	408789.1875
140.049301	423461.09375
141.057098	532912.3125
142.065002	3435502.0
143.048996	130747.601562
143.0728	3040382.0
144.044205	319119.0
144.056503	251182.59375
145.0522	406180.90625
146.060196	36009.25
148.075699	209979.0
150.054794	117231.703125
158.060303	230920.5
159.0681	3901003.0
159.509705	72873.320312
159.526901	97645.703125
160.075607	76777888.0
160.627197	106996.898438
160.644394	66949.851562
161.059998	87852.671875
161.078796	36711.449219
162.055206	89978.421875
170.070801	82455.390625
171.054901	51537.730469
177.101807	28835.679688
202.078003	727.26001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114038
PEPMASS=192.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=HIAA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114038
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114038
SCANS=802
51.205799	121852.0
62.355301	112969.796875
63.3377	118395.203125
65.0383	936356.875
81.317596	104940.101562
84.014801	120851.601562
86.517998	107894.5
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103.053902	342248.90625
105.044701	298909.09375
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116.049202	982412.875
117.0569	6864639.0
117.067299	554968.375
118.064796	15098970.0
118.075104	1157587.0
118.079903	509353.0
119.048798	10958860.0
119.059502	940129.875
120.044403	202091.40625
128.049103	3055455.0
129.044296	937849.875
130.040604	211466.59375
132.044998	184576.40625
133.051895	739326.0
144.043793	166172.59375
145.052307	436607.59375
146.059799	171669296.0
146.073807	9986880.0
146.080093	5689263.0
147.065506	115134.601562
189.574097	127940.101562
192.065399	12104810.0
192.086807	449366.40625
193.137894	113431.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114040
PEPMASS=192.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=HIAA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114040
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114040
SCANS=803
65.038399	944065.8125
71.148804	225091.703125
91.053902	13397760.0
91.061096	1605078.0
95.049202	371013.40625
96.234497	185190.09375
103.054703	419784.6875
104.611	215075.59375
104.9188	187642.0
105.044998	339313.5
105.057503	247570.09375
116.049301	1119020.0
117.056999	7298917.0
117.067299	517437.3125
118.064796	16757480.0
118.075203	1320005.0
118.249298	201799.09375
119.048798	12528710.0
119.059402	1064288.0
128.049301	3082590.0
129.044403	1043014.0
130.040207	488217.8125
133.052094	867910.375
144.044907	233328.90625
145.052399	490910.59375
146.059799	182059696.0
146.073898	10567130.0
146.0802	6166790.0
159.024796	219047.296875
159.164703	231770.90625
192.065506	11396260.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114041
PEPMASS=192.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=HIAA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114041
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114041
SCANS=804
57.986099	265069.40625
59.094898	244502.0
62.0471	244844.0
65.0383	723306.8125
76.494698	226310.5
91.053902	9418619.0
91.060898	1027752.0
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103.053802	262338.8125
104.049599	207712.796875
105.044403	233960.296875
116.049599	634288.125
117.056999	5211418.0
118.064796	11853220.0
118.075104	819694.875
119.048798	9348867.0
119.059196	824644.8125
128.049301	2109868.0
129.044403	719352.375
133.052399	473858.09375
139.335098	327464.90625
145.052094	227531.0
146.059799	141373200.0
146.073898	7963135.0
146.080093	4649379.0
164.468903	228454.59375
177.2034	227902.09375
186.1073	232445.90625
192.065399	9371588.0
192.086395	318604.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114043
PEPMASS=192.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=HIAA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114043
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114043
SCANS=805
65.038696	416439.40625
65.042099	193931.0
65.158699	178393.40625
91.053902	6197990.0
91.060898	701433.3125
103.054298	227755.703125
116.0495	488755.40625
117.056999	3286525.0
118.064796	7289376.0
118.075104	520426.3125
119.048798	5742538.0
119.059196	433397.09375
128.049194	1278482.0
129.0448	444787.90625
133.052704	433065.1875
145.051697	211455.5
146.059799	87361056.0
146.073898	4819877.0
146.080002	2956758.0
173.495895	481323.09375
192.065399	5093983.0
192.086304	272022.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114044
PEPMASS=192.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=HIAA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114044
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114044
SCANS=806
65.038696	173307.796875
91.054001	3166284.0
91.060997	359416.8125
103.054398	137743.90625
104.1987	121962.203125
116.049698	235919.59375
117.057098	1735240.0
118.064903	3457792.0
118.080597	144498.5
118.237198	97111.726562
119.048897	2631645.0
119.059196	229485.203125
128.049103	613126.6875
129.045197	211782.796875
133.052704	179419.0
146.059998	37536152.0
146.074097	2132272.0
146.0802	1116518.0
173.496704	226201.0
192.065598	2239211.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114046
PEPMASS=192.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=HIAA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114046
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114046
SCANS=807
53.2598	609760.8125
53.477699	552410.8125
56.8409	524965.625
63.8671	610949.125
146.059799	608658880.0
146.073898	34923952.0
146.080093	20462260.0
162.855103	620282.625
173.477005	1087470.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114047
PEPMASS=192.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=HIAA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114047
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114047
SCANS=808
53.6385	931070.8125
60.096802	826674.5
66.620598	756878.8125
68.687798	817240.1875
96.221298	842175.375
114.4133	884618.375
146.059799	231805504.0
146.073898	13122660.0
146.080093	7786732.0
195.067307	955028.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114049
PEPMASS=192.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=HIAA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114049
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114049
SCANS=809
51.154202	394979.90625
52.791901	524310.125
54.729099	469458.8125
55.949902	391417.3125
65.339996	488791.90625
85.762703	399476.59375
92.285301	431273.6875
123.073303	447722.90625
146.059906	61268032.0
146.074005	3631079.0
146.080093	1706309.0
173.498398	1005264.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114051
PEPMASS=192.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=HIAA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114051
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114051
SCANS=810
51.066601	7083.720215
53.855499	6902.189941
55.074299	8634.120117
65.0383	143211.796875
75.022797	9313.700195
77.0383	27605.429688
77.311897	7060.47998
78.045998	17051.869141
91.053902	1815842.0
92.049301	13733.320312
92.0569	8792.419922
95.048798	63500.820312
96.043999	7768.049805
101.038498	30776.330078
102.033203	7817.899902
103.054001	60297.839844
104.049103	17411.880859
105.0448	18251.599609
105.057198	18619.449219
110.0597	27702.960938
111.043297	8534.099609
116.049103	116053.601562
117.0569	817912.875
118.064697	1938697.0
119.048798	1429154.0
120.043999	33339.808594
128.049194	363637.3125
128.065796	9515.19043
129.044296	69764.273438
129.054703	10579.049805
130.039795	20507.349609
130.064697	7789.609863
132.043106	8185.080078
133.051895	88009.320312
134.059296	14942.599609
144.043793	21941.050781
145.052399	36590.710938
146.059692	15473400.0
146.540298	10537.349609
146.552902	12108.040039
147.063202	113574.398438
156.055603	6929.25
173.515305	11121.089844
192.065308	413154.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114052
PEPMASS=192.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=HIAA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114052
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114052
SCANS=811
55.732101	7281.870117
65.0382	117463.898438
78.045998	14291.759766
89.038002	14882.450195
91.053703	1291227.0
95.048698	42386.78125
101.0382	22539.029297
103.053802	46825.300781
104.048897	15519.509766
105.044403	23490.119141
105.056801	10828.080078
109.064903	8686.969727
110.059402	26007.810547
116.048897	94364.960938
117.056801	623827.625
118.064499	1469952.0
119.048599	1090090.0
120.0438	17024.300781
128.048904	261704.0
129.044403	49677.289062
130.039093	18456.349609
133.051697	76174.78125
134.059204	9535.379883
144.044205	13430.330078
145.051498	30003.980469
146.059402	12209190.0
147.063004	143448.90625
183.488403	9665.839844
192.065002	296435.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114053
PEPMASS=192.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=HIAA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114053
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114053
SCANS=812
58.421299	9117.610352
58.475601	9612.349609
63.8545	9451.480469
65.038399	27123.630859
68.802399	9062.080078
74.098297	8342.860352
87.920303	8095.350098
91.053902	419996.1875
95.048599	15628.75
103.053802	13891.950195
110.0588	10862.05957
116.049103	14793.570312
117.056999	177050.703125
118.064796	433824.6875
119.048798	330790.90625
119.058403	8872.080078
128.049301	76793.976562
129.044098	21330.730469
133.051407	20503.759766
146.059692	3997587.0
147.063004	166846.09375
156.095001	8865.69043
169.511398	8258.530273
172.786301	8946.700195
173.497803	11182.290039
192.065201	134522.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114055
PEPMASS=192.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=HIAA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114055
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114055
SCANS=813
51.1306	7144.120117
52.674	10738.080078
76.578598	8811.709961
83.589203	7903.540039
91.053902	46867.839844
117.056999	24286.580078
117.129799	8032.910156
118.064598	54616.878906
119.048897	40339.25
128.049606	12779.889648
146.059799	546015.0
192.066605	11147.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114056
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114056
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114056
SCANS=814
51.023399	113985.101562
52.693501	73457.78125
53.002201	90302.039062
64.699898	82988.460938
70.926399	100034.203125
85.343498	101946.601562
89.038803	118272.601562
90.0467	155078.5
91.053902	4478445.0
91.060997	462902.0
95.048798	365837.1875
103.054001	1507102.0
103.0858	89443.25
105.044403	283455.0
105.069504	642515.3125
115.054001	9641785.0
115.064102	776922.6875
115.068497	344061.3125
116.049301	297088.59375
116.061699	368754.6875
117.057098	6804726.0
117.069199	1557382.0
117.078499	219815.203125
118.064903	41167320.0
118.075203	3217076.0
118.079903	1432074.0
119.059303	76875.929688
128.049194	373372.40625
128.059097	109780.101562
129.058304	94988.132812
130.064896	46768900.0
130.077103	3086674.0
130.082108	1547847.0
131.072693	3294255.0
131.0849	285343.59375
132.080597	8657805.0
132.092804	534916.375
132.098404	319766.09375
134.061203	126475.296875
140.049606	187198.90625
141.058197	127327.898438
142.065002	5548715.0
143.072906	5670603.0
143.086807	355272.3125
144.045105	171056.90625
144.080597	5040007.0
144.094406	313268.8125
145.065308	200105.703125
146.059906	14803900.0
146.073898	853852.6875
146.080307	504759.8125
155.060394	613998.875
160.075607	22112480.0
160.091797	1151701.0
160.098694	714210.125
170.059998	12775020.0
170.077805	609711.1875
170.085098	376405.1875
188.070694	22077640.0
188.091095	887346.1875
188.099792	682175.1875
206.081406	16057580.0
206.104401	637148.625
206.115295	510846.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114058
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114058
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114058
SCANS=815
75.75	257154.703125
90.027496	293452.59375
91.053902	6972640.0
91.060898	811245.0
92.568398	267594.90625
95.049202	436019.40625
103.053902	2346206.0
105.044701	579615.5
105.069702	818818.5
115.053902	16158940.0
115.064003	1432265.0
116.050003	420140.6875
116.062302	614819.125
117.057098	11584100.0
117.068703	2273486.0
117.078201	440092.6875
118.064796	66712120.0
118.075203	5700229.0
118.080002	2309879.0
128.049194	751931.875
129.521698	278518.59375
130.064896	78323104.0
130.077103	5794549.0
130.082108	2318023.0
131.072693	5465060.0
132.080597	13818870.0
132.098495	550938.6875
140.0495	611399.125
142.064896	9668038.0
143.072906	8323619.0
143.086304	647672.6875
144.080597	7662910.0
146.059799	21253350.0
146.073807	1485557.0
155.060593	743151.3125
160.075607	30838430.0
160.091797	1738184.0
160.098999	909830.5
170.059998	19511100.0
170.086105	792692.375
173.476898	505162.6875
188.070694	28956110.0
188.090607	1259685.0
188.100403	1150843.0
206.081207	22733760.0
206.115295	830792.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114059
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114059
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114059
SCANS=816
50.240501	360969.8125
54.157299	353536.5
54.6208	326439.1875
61.7258	371055.0
89.145897	374880.0
91.053902	5757124.0
95.049301	483228.6875
103.053902	2085800.0
105.045097	407626.1875
105.070099	784054.625
106.430099	458338.8125
115.054001	12638100.0
115.063797	909746.375
117.056999	8623606.0
117.069298	1897167.0
118.064796	53428460.0
118.075203	4123729.0
118.080002	1915973.0
128.050003	707164.125
130.064896	58299768.0
130.077103	3763268.0
130.082001	2075838.0
131.072693	4914538.0
132.080597	11464760.0
133.064896	438353.5
142.064896	8092772.0
143.0728	6696529.0
143.086197	446682.0
144.080597	6371112.0
146.059906	17522450.0
146.073807	1120507.0
155.060593	715053.375
160.075607	25342260.0
160.091797	1300677.0
170.059998	15814040.0
177.985397	372921.3125
188.070694	22074530.0
188.090897	933217.125
206.081299	16224900.0
207.121796	392670.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114061
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114061
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114061
SCANS=817
69.9543	356875.6875
70.2099	340830.3125
73.081299	327672.59375
77.2015	289093.6875
79.117203	289898.09375
85.139702	304749.5
91.053902	3900579.0
96.070602	325540.3125
103.053802	1459737.0
105.044403	371579.5
115.054001	10522810.0
115.063904	898914.3125
116.049698	502052.3125
117.056999	7089354.0
117.069702	1262965.0
118.064796	43635672.0
118.075203	3318179.0
118.080002	1538039.0
128.049301	514492.6875
128.662094	344098.59375
130.064896	46871700.0
130.077103	3094303.0
130.082001	1386857.0
131.072693	2885986.0
132.080597	8558632.0
142.064896	6111184.0
143.0728	5747025.0
144.080505	4832748.0
146.059906	15727930.0
146.073807	934254.875
155.060898	580181.625
160.075607	20224410.0
160.091599	1046111.0
170.059998	12299590.0
170.086105	379187.6875
188.070694	18481140.0
188.090607	726771.125
206.081207	14416270.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114062
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114062
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114062
SCANS=818
88.446503	283844.6875
91.053902	2164267.0
91.061096	541709.375
103.054398	542433.625
105.069801	316328.3125
115.054001	4877358.0
115.063797	476839.09375
117.056999	3912752.0
117.068901	776876.125
118.064796	20062010.0
118.075104	1550467.0
130.064896	23521080.0
130.076996	1527773.0
130.082504	785386.875
131.072693	1642293.0
132.080505	4422817.0
142.064896	2707678.0
143.072693	2494144.0
144.080399	2469864.0
146.059799	7866466.0
160.075607	11198340.0
160.091507	638668.3125
170.059906	5823841.0
187.853195	268461.59375
188.070602	10975460.0
188.090393	490818.59375
194.448395	238622.40625
198.229004	241830.09375
200.677994	246790.203125
206.081207	8426609.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114064
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114064
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114064
SCANS=819
51.023399	19721.439453
63.023499	16358.349609
72.9189	8955.549805
77.039101	21680.109375
89.039398	29708.560547
91.054497	17295.599609
115.055099	47150.628906
116.097099	9645.540039
117.057899	108244.0
118.064598	2488582.0
118.075104	192299.0
118.079597	85298.03125
130.064697	2610953.0
130.076706	164603.203125
130.081802	87458.179688
131.070908	29696.849609
132.080307	202532.5
132.558304	11371.320312
140.051605	10649.419922
142.065903	21122.259766
143.0737	74193.40625
144.044006	26819.130859
144.080307	370388.5
144.094101	21220.289062
146.059601	2324465.0
146.073807	125321.296875
146.079895	84588.617188
160.075195	30232140.0
160.091293	1593974.0
160.098404	998720.875
170.059601	1927365.0
170.077194	87714.421875
170.085205	65730.976562
187.128601	10572.410156
188.070206	41991580.0
188.090805	1716563.0
188.099396	1278294.0
206.080902	17280090.0
206.104004	676726.3125
206.114395	530981.8125
207.084	69960.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114065
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114065
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114065
SCANS=820
53.2341	768378.0
54.748798	729971.375
117.057602	1057906.0
118.064796	24191610.0
118.075104	1630891.0
124.054298	877183.3125
129.198593	731676.5
130.064804	30638480.0
132.080902	1885263.0
144.080704	3273472.0
146.059906	19279870.0
160.0755	332979296.0
160.091599	16565520.0
160.098602	10773300.0
170.059906	22677370.0
188.070602	440310400.0
188.090805	17162560.0
188.099792	12813890.0
203.895905	763736.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114067
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114067
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114067
SCANS=821
93.860001	1380151.0
118.064903	15764820.0
118.080399	1296168.0
130.064896	17853780.0
144.081497	2294197.0
146.059799	14094970.0
160.075607	234045504.0
160.091705	11737630.0
160.098602	7797778.0
170.059998	15063040.0
188.070602	314042816.0
188.090897	13003230.0
188.099792	10012370.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114068
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114068
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114068
SCANS=822
63.270699	826315.8125
72.0709	816246.8125
76.211098	921643.375
114.478302	812633.0
118.064697	8082095.0
130.064896	9433364.0
144.081207	1196550.0
145.250702	951576.125
146.059906	7434834.0
160.0755	124272704.0
160.091705	6686969.0
160.098297	4054530.0
170.059906	8379747.0
173.477203	1888921.0
182.584702	1138512.0
188.070496	167151808.0
188.090897	7572839.0
188.099701	4960797.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114070
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114070
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114070
SCANS=823
63.557701	408613.3125
83.028801	490779.5
98.000999	501145.3125
118.064796	2395773.0
124.425301	460926.1875
130.064896	3530149.0
146.059998	2259178.0
160.075607	36918360.0
160.091797	2033148.0
170.059799	2052302.0
188.070694	47599820.0
188.091202	1894972.0
188.099792	1447963.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114072
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114072
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114072
SCANS=824
67.9217	7499.830078
75.6903	7851.899902
91.054298	194661.90625
95.0495	17895.730469
103.054298	72341.867188
105.069901	16174.679688
106.057602	9541.580078
115.054298	324723.59375
116.049301	11582.5
116.062302	16387.580078
117.057404	223970.90625
117.069801	37047.199219
118.065201	1397799.0
119.663101	7975.810059
128.049805	12982.830078
130.065308	1466400.0
131.072601	95586.601562
132.043793	12475.610352
132.080902	251010.59375
142.065308	150162.203125
143.072998	150069.203125
144.080795	135920.40625
146.060104	431289.0
160.075806	439175.6875
165.396606	8496.129883
170.060104	237857.09375
173.500793	15111.580078
188.070694	324191.3125
206.081604	152083.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114073
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114073
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114073
SCANS=825
50.730499	9048.759766
65.845596	7854.589844
65.922096	8241.410156
80.727699	7795.140137
91.054001	155695.5
95.049103	11181.610352
100.061501	7446.640137
103.054001	42474.070312
105.069504	17166.119141
115.044899	13508.929688
115.053902	280722.09375
116.062103	13760.759766
117.056999	235600.203125
117.069298	37468.429688
118.064796	1471971.0
128.049393	12659.379883
130.064804	1460683.0
131.072205	104778.703125
132.080505	292068.1875
142.064804	173939.203125
143.072601	170004.90625
144.080307	161032.90625
145.064301	12502.530273
146.059692	499450.8125
155.060303	11465.339844
160.075302	554900.625
170.059601	311534.5
188.070099	383175.1875
206.080795	182071.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114075
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114075
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114075
SCANS=826
91.054199	123237.398438
91.969902	7298.100098
103.0541	33607.730469
105.069901	18421.589844
110.202301	8139.359863
115.0541	222068.5
116.0495	9398.30957
116.061897	13549.129883
117.057198	189562.90625
117.069702	32617.019531
118.065002	1392696.0
128.049194	9765.75
130.065094	1330641.0
131.072403	93009.382812
132.044403	9833.370117
132.080704	269878.6875
137.659103	7345.379883
139.686905	7431.509766
142.053604	8277.839844
142.065002	165318.5
143.0728	135385.0
144.080704	186095.59375
146.059906	508586.5
155.060394	9815.860352
160.075607	575027.125
170.059998	302265.40625
186.143097	7825.549805
188.070496	389379.0
206.0811	194162.0
206.189804	8665.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114076
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114076
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114076
SCANS=827
76.7453	9184.480469
90.046204	9301.540039
91.0541	129396.296875
93.057999	10115.230469
95.049004	7673.930176
103.054199	34972.160156
105.069603	16059.320312
115.0541	226623.296875
116.062302	10619.650391
117.057198	171296.59375
117.069702	39004.660156
118.065002	1380252.0
130.065002	1300851.0
131.072403	95717.726562
132.044296	10466.240234
132.080704	279474.6875
142.065002	147606.203125
143.0728	111404.601562
144.080597	165270.09375
146.059906	510959.3125
155.060303	13594.910156
160.075607	539390.125
170.059998	302096.90625
188.070496	432955.1875
206.081207	196615.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114078
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114078
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114078
SCANS=828
68.502197	7519.939941
91.049202	10999.650391
91.0541	138345.0
103.054199	32751.470703
105.069901	18289.869141
115.0541	261852.90625
117.057198	180098.09375
117.069603	23928.400391
118.065002	1237827.0
130.065094	1236829.0
131.072205	69837.898438
132.044601	11072.320312
132.080704	222267.59375
142.065002	124290.703125
143.0728	135668.5
144.080704	130208.203125
146.059906	422834.1875
146.878296	8494.099609
160.075607	494456.8125
170.059906	222826.203125
188.070496	323339.59375
206.0811	165234.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114080
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114080
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114080
SCANS=829
117.058098	9061.69043
118.065102	208886.0
120.064102	7265.509766
130.065201	212598.296875
131.068893	18283.449219
132.080399	11201.25
144.080704	26071.039062
146.059998	136691.0
159.811401	28002.480469
160.075806	2378639.0
160.348495	19663.669922
170.060196	131717.0
187.733795	25258.019531
188.070694	2628968.0
188.402603	10443.709961
188.419296	24094.689453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114081
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114081
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114081
SCANS=830
69.384102	11266.980469
70.804001	8028.819824
118.065102	159640.296875
130.065308	197414.40625
131.068207	9504.55957
132.0811	12399.259766
132.254303	8149.279785
144.081207	22708.050781
146.059998	115781.203125
147.164398	8004.459961
159.811401	34460.859375
160.075806	2135617.0
160.349503	30308.039062
170.060196	117463.101562
173.498596	10153.94043
187.716293	11170.490234
187.734299	30841.410156
188.070602	2317585.0
188.419205	28430.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114083
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114083
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114083
SCANS=831
89.935699	7238.810059
94.185204	7189.0
99.487	6922.790039
118.065002	124683.0
130.065094	156165.0
130.075394	14972.44043
131.068497	9327.669922
144.080795	10901.040039
146.059906	73321.390625
156.857895	6840.330078
159.8134	22535.480469
160.075607	1479674.0
160.333405	9015.410156
160.346207	19004.080078
163.756195	7009.790039
170.059906	81466.882812
187.737198	24518.400391
188.070496	1699155.0
188.397598	13465.040039
188.416595	19758.539062
206.188904	14499.969727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114084
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114084
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114084
SCANS=832
61.8335	9050.900391
118.064903	81193.65625
123.2052	8146.279785
130.065094	98498.953125
142.506805	7919.27002
146.059998	50683.359375
160.075699	902592.625
170.060104	48725.089844
173.517303	8770.900391
188.070496	1059347.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114086
PEPMASS=206.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dl-3-Indolelactic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114086
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114086
SCANS=833
90.685799	5474.410156
107.305099	5701.819824
118.065102	47287.679688
130.065201	45860.230469
131.068405	6413.910156
144.080597	7068.950195
146.060104	30211.470703
160.075806	513455.59375
160.347	6121.790039
170.060104	33878.910156
187.735306	7259.279785
188.070694	593819.375
206.190201	6989.779785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114087
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114087
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114087
SCANS=834
56.049198	3074063.0
56.0527	625053.875
57.766102	49334.050781
58.3671	45340.601562
61.010399	407605.6875
62.0061	111961.898438
74.023697	108190.898438
74.059998	72484.96875
80.2528	47951.429688
87.647797	58366.71875
88.014503	1470501.0
88.021202	43891568.0
88.028	5388258.0
88.031197	1378462.0
88.039001	689741.375
89.005798	62098.039062
90.037498	123887.203125
102.054604	188039.203125
122.962898	54815.878906
134.026794	36613360.0
134.0392	2415375.0
134.0448	1207400.0
136.042404	182889.0
160.042496	154988.296875
177.069	290256.40625
205.065903	67333.898438
206.049103	68617.03125
223.074707	4752085.0
223.113205	136614.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114092
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114092
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114092
SCANS=835
56.049301	5326154.0
56.0527	1054801.0
56.0546	231045.40625
61.010399	550188.125
61.014099	242821.703125
62.0061	156829.296875
70.712303	96864.171875
73.3069	118731.796875
74.023804	216809.90625
74.059898	105980.796875
86.0476	111541.5
88.014603	2165971.0
88.021301	66126048.0
88.028099	7859879.0
88.031197	2103902.0
88.039001	1219759.0
90.037201	284374.8125
102.054802	404715.5
120.057297	124131.5
134.026901	66707960.0
134.039307	4337233.0
134.0448	2113084.0
136.042603	453838.90625
160.042801	463349.40625
173.498001	241339.0
177.069107	659607.1875
206.050003	176716.703125
218.590393	122091.5
223.074905	8657187.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114094
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114094
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114094
SCANS=836
54.554901	191819.796875
56.049198	5353542.0
56.0527	1068743.0
61.010502	655445.3125
61.013802	355573.3125
61.150002	208585.703125
72.233498	195616.09375
88.014397	2352150.0
88.021202	74381216.0
88.028	8569036.0
88.031097	2378560.0
88.038902	1114635.0
90.037399	272163.90625
94.920097	237361.203125
102.055099	418783.40625
134.026794	59449360.0
134.0392	3745828.0
134.044693	1896901.0
136.043793	223675.5
160.042496	528346.375
167.252502	233649.796875
173.497696	591369.875
177.069702	522579.59375
223.074707	7880928.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114096
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114096
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114096
SCANS=837
56.049198	3979932.0
56.0527	795905.625
59.637402	191096.0
61.010601	390570.8125
66.153198	191922.0
74.023598	198477.796875
74.6306	188466.703125
79.426697	216410.09375
88.014397	1625722.0
88.021202	51147648.0
88.028	5799093.0
88.031097	1758489.0
109.446404	208131.703125
134.026794	43897260.0
134.0392	2757221.0
134.044693	1438002.0
136.042603	285672.09375
144.128098	227748.90625
160.042999	344194.5
192.392105	196794.796875
223.074799	5953303.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114098
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114098
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114098
SCANS=838
56.049301	1327144.0
61.010502	241201.296875
88.021202	20714890.0
88.028	2338742.0
88.031097	773560.375
90.037697	258520.296875
103.148697	150203.40625
103.415604	160972.90625
104.513802	145591.40625
111.5215	168253.703125
129.811707	142582.203125
130.577301	148079.0
134.026794	17544830.0
134.039307	1096558.0
134.044998	651119.125
177.0681	181937.09375
183.930298	154979.09375
193.0354	149623.5
223.074905	2204661.0
227.433197	133561.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114101
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114101
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114101
SCANS=839
56.049301	2295785.0
56.0527	485604.3125
57.908401	117346.703125
74.0243	138747.09375
84.270103	135149.703125
88.021301	15010060.0
88.028099	1667171.0
88.031403	470345.8125
88.039299	399252.5
90.037003	509355.8125
118.031898	620408.875
118.040497	158318.40625
134.026794	304509184.0
134.0392	19621150.0
134.0448	10203460.0
135.031693	170245.796875
136.042496	4027820.0
160.042603	11218540.0
177.069199	11502550.0
188.037399	568199.125
205.064301	4049712.0
206.048294	3019371.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114102
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114102
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114102
SCANS=840
56.0495	1904554.0
60.8181	793471.125
68.892097	978206.5
74.335197	804050.6875
75.829201	1060883.0
88.021301	6921803.0
134.026794	195968000.0
134.0392	12492530.0
134.0448	6215650.0
136.042999	2451445.0
155.628098	948782.125
160.042603	8235704.0
177.069199	8630500.0
205.065094	2028223.0
206.048798	1236057.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114104
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114104
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114104
SCANS=841
72.231598	498081.09375
75.281998	403487.3125
88.021301	1691946.0
88.026703	523089.5
93.458298	462254.0
133.023193	501233.59375
134.026703	44319480.0
134.039093	2709215.0
134.044601	1518471.0
136.042694	675911.5
160.042496	1368472.0
177.069	2321155.0
193.0952	498294.59375
198.612793	467278.5
212.265594	439672.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114106
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114106
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114106
SCANS=842
55.363201	29040.25
56.0494	1283307.0
61.010399	145472.09375
62.005901	51568.378906
74.023697	38568.648438
80.3172	33545.628906
82.240501	32524.669922
85.707298	30222.769531
87.909103	102588.5
87.914398	278152.6875
87.920898	155504.59375
87.929703	36238.160156
88.0214	15764480.0
88.117798	47156.449219
88.125603	240755.703125
88.1315	175579.40625
88.135498	50003.398438
90.037201	61252.308594
93.425301	33208.308594
102.054497	97482.09375
108.2342	40275.121094
133.8172	51189.511719
133.825806	114229.101562
133.836395	56592.5
134.026901	8581751.0
134.222794	94501.273438
134.234207	80714.789062
136.042099	34437.390625
221.946106	31202.539062
223.074799	259948.59375
228.620804	29920.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114108
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114108
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114108
SCANS=843
51.5383	28402.289062
56.049301	1454442.0
61.010502	127118.0
62.005699	55286.101562
64.457397	39601.359375
66.4758	33043.789062
72.059799	29143.359375
73.3106	34525.949219
74.023499	62838.28125
77.158997	30927.179688
87.909798	55469.300781
88.021301	16233360.0
88.135399	67444.132812
90.036797	55527.660156
102.054703	80964.460938
134.026794	9766477.0
134.242798	32743.279297
151.139404	34487.039062
153.395004	31873.179688
160.042496	60806.71875
223.075104	316548.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114110
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114110
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114110
SCANS=844
56.049301	1379443.0
61.010502	155363.703125
62.006001	56277.980469
68.984299	37162.328125
70.056999	44424.320312
87.912903	263751.90625
88.021301	17754410.0
88.126503	90061.273438
88.1334	186857.59375
88.140503	39537.28125
90.037102	70077.023438
102.054604	63969.230469
103.430199	40366.660156
133.823502	109914.5
134.026794	9906940.0
134.226105	41036.78125
134.235901	70203.171875
160.042801	58092.28125
173.498703	51416.660156
203.670807	37831.179688
223.074905	319199.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114115
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114115
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114115
SCANS=845
55.059299	47946.609375
56.049301	1269883.0
61.010399	165205.5
62.776798	43988.289062
87.9086	54298.128906
87.913803	329243.90625
88.021301	15555690.0
88.125603	126242.898438
88.132401	201426.40625
90.037498	65330.140625
102.054901	71064.203125
103.831802	57568.949219
133.813797	53848.648438
133.824799	163916.796875
134.026794	9150046.0
134.234497	108747.296875
140.441498	51695.050781
152.690994	60559.761719
160.041794	59109.480469
201.805496	43506.800781
202.059204	234.300003
223.074799	303182.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114118
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114118
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114118
SCANS=846
56.0494	945137.375
61.010502	136821.703125
62.613098	28599.759766
66.651497	27606.769531
87.913399	192791.796875
87.9188	43678.488281
88.0214	11587430.0
88.126404	69244.789062
88.133102	147119.203125
90.037399	43016.191406
97.211502	30239.490234
102.054802	69092.726562
133.823898	91195.078125
134.026993	6602916.0
134.225906	40240.910156
134.235794	67629.046875
173.499298	37309.019531
223.075302	221492.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114120
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114120
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114120
SCANS=847
56.049301	220336.40625
63.613499	19513.669922
65.754601	21874.509766
67.580101	19439.890625
74.776199	18138.019531
88.021301	910453.625
88.039001	31291.820312
90.036903	19319.970703
111.289703	19344.810547
118.031799	35889.578125
127.908699	17647.550781
133.820404	69681.8125
134.026794	16064970.0
134.241592	75077.640625
136.042404	188781.59375
160.042603	601836.875
173.517899	25622.519531
177.069199	605647.5
188.036697	21569.460938
205.064301	196095.09375
206.048203	150280.796875
219.179092	21777.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114122
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114122
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114122
SCANS=848
56.0494	263459.09375
88.021301	1164024.0
118.031303	60233.949219
133.813995	61260.421875
133.8255	311552.3125
133.839203	46336.929688
134.026794	19979720.0
134.182999	32896.25
134.197495	26631.609375
134.221603	117526.398438
134.235107	250755.796875
134.243393	82616.5
136.042496	228689.703125
160.042496	717462.125
177.069199	735126.125
188.280396	32608.630859
205.064301	308823.59375
206.048004	176984.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114124
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114124
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114124
SCANS=849
56.049301	250128.09375
60.7122	46103.691406
76.248299	39660.769531
77.756104	42020.660156
88.021301	939466.0
100.289703	38174.050781
134.026703	19057960.0
136.042297	225860.203125
160.042496	712336.3125
161.637802	40073.710938
173.499405	62162.699219
175.7724	47270.71875
177.069107	696311.8125
202.058105	373.630005
204.714706	40906.171875
205.064102	236474.5
206.047699	188228.90625
209.138306	43378.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114126
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114126
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114126
SCANS=850
56.0494	143342.0
62.870899	35415.210938
69.293297	37632.660156
88.021301	512568.40625
130.046906	42271.121094
133.823105	98391.992188
134.026794	9744671.0
134.226303	53148.660156
134.236603	55625.871094
136.042206	99678.132812
160.042694	321967.0
177.069107	355516.90625
205.064407	104304.296875
206.047501	92175.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114128
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cystathionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114128
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114128
SCANS=851
56.049301	64819.949219
66.1968	19997.130859
67.414803	20651.539062
88.021301	314429.3125
91.037003	19582.720703
133.824799	107143.5
133.834396	27290.230469
134.026794	6412393.0
134.223495	54729.988281
134.235306	59812.570312
136.042496	74421.609375
154.680298	19664.859375
160.042404	247295.703125
173.496704	21910.089844
177.069107	267913.1875
205.064301	80153.890625
206.047699	43957.871094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114130
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114130
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114130
SCANS=852
53.038399	30640.949219
55.018002	4407.950195
57.346298	3975.350098
65.038399	18452.130859
67.054001	137367.0
67.058502	21950.339844
70.187302	3466.050049
79.054001	11895.959961
81.033302	8718.080078
82.028702	4265.439941
84.959702	8147.600098
93.057098	15631.910156
93.881798	4036.030029
94.064796	278860.40625
94.072304	28381.5
95.048798	22879.560547
96.0448	7883.450195
100.268501	4170.839844
105.044502	18737.150391
106.064796	58487.78125
110.0606	4641.830078
122.059799	249017.703125
122.0709	17509.269531
126.292603	4163.609863
127.7285	4305.25
140.070694	15431.990234
148.040298	4207.600098
150.054794	888699.375
150.069504	46251.761719
150.075699	29884.029297
151.059006	4715.890137
162.319901	3829.969971
168.065598	78477.046875
220.035995	11548.900391
220.053299	4276.330078
230.022598	7423.759766
238.060104	6930.669922
248.032104	362001.90625
248.078094	11503.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114132
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114132
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114132
SCANS=853
51.026402	4576.990234
53.038399	26088.900391
53.041401	10550.19043
65.0383	14354.070312
67.053902	145598.703125
67.058502	27774.810547
77.0438	4889.350098
79.054001	12795.44043
79.0588	5523.240234
84.9599	7269.02002
93.057404	10753.849609
94.064796	275545.1875
94.072197	29504.539062
95.048698	25647.880859
96.044296	9274.660156
104.049698	4870.930176
105.0448	13583.290039
106.064796	61634.789062
120.142502	4870.560059
122.0597	245213.796875
122.070396	20170.070312
124.684402	5470.759766
140.070999	8878.469727
146.206299	8380.480469
147.972305	5501.629883
148.039398	8042.049805
150.054703	886524.6875
150.069397	51349.648438
150.075806	27892.880859
164.862701	6392.330078
168.065308	70415.65625
173.497498	9357.5
220.037003	8603.610352
220.051804	5677.950195
230.022705	11805.450195
238.062103	7168.72998
248.031906	350862.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114134
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114134
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114134
SCANS=854
53.038399	27194.589844
53.0415	8226.410156
54.598999	4236.620117
56.5093	5025.569824
65.0382	18199.029297
65.498802	4288.27002
66.136398	4441.75
67.053902	148096.796875
67.058403	26255.289062
79.053802	13482.55957
79.058601	5570.259766
84.583801	4484.459961
84.959801	6191.5
93.057297	10854.639648
94.064796	309531.3125
94.072197	36948.089844
95.048698	30393.640625
97.744003	4215.259766
104.261703	4753.919922
105.044403	15571.75
106.064796	57771.980469
122.0597	259988.40625
122.070702	23422.169922
140.070297	16271.589844
146.202805	6130.399902
148.040207	9834.150391
150.054703	929428.6875
150.069595	55882.949219
150.075806	30691.429688
168.065399	80069.96875
168.528	4599.629883
176.938599	5847.970215
206.270493	4390.459961
220.037094	10760.69043
230.022095	10806.230469
238.059692	8116.220215
248.031906	389254.1875
253.917801	4616.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114136
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114136
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114136
SCANS=855
53.038399	31006.720703
56.754799	4840.819824
56.9646	5606.109863
65.0383	18487.929688
67.053902	148730.203125
67.058502	27185.980469
67.214104	4794.100098
77.038597	7741.350098
79.0541	12864.639648
81.033501	6717.450195
84.959801	5687.899902
93.057198	13025.230469
94.064796	304990.1875
94.072304	32737.330078
95.048798	30176.5
96.044403	4696.009766
104.049797	5333.959961
105.044502	15231.849609
106.064796	56864.359375
106.0737	9777.419922
110.059998	4715.890137
122.059799	268866.5
122.070801	22650.289062
140.070801	12879.769531
146.206604	10664.599609
150.054703	938298.3125
150.069504	50029.039062
150.075607	29867.160156
168.065399	83791.203125
213.872192	4706.25
220.048492	8582.75
230.023697	9522.389648
238.529907	4976.620117
248.031998	356601.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114138
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114138
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114138
SCANS=856
53.038399	27005.429688
63.508598	3817.620117
65.0383	17143.880859
67.053902	119329.898438
67.058502	19530.869141
67.253197	4476.75
70.116203	4251.810059
79.053902	15310.900391
79.058998	6865.330078
81.0336	5717.669922
85.488701	4289.419922
93.057602	9834.679688
94.064796	265927.59375
94.072197	28816.810547
95.048897	21134.289062
105.044502	18380.640625
106.064796	54936.839844
122.059799	228072.703125
122.070503	18082.330078
140.071198	9722.740234
146.217896	7439.859863
148.039398	5929.77002
150.054794	799527.8125
150.069504	44017.898438
150.075699	24616.339844
168.065399	67303.429688
220.036606	10652.730469
222.044998	7129.439941
230.020996	13303.879883
240.056198	4442.259766
248.031998	317546.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114140
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114140
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114140
SCANS=857
70.526703	5460.589844
85.634697	6189.799805
86.170998	4421.370117
91.578201	4735.490234
94.065102	9847.139648
101.434601	5389.509766
122.059799	63871.339844
136.354797	5157.549805
150.054794	3034790.0
150.069595	171498.09375
150.075806	94201.421875
151.059601	5193.160156
168.065506	168860.5
177.853897	5263.75
220.037201	41914.359375
230.0215	74407.5
238.060104	6492.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114142
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114142
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114142
SCANS=858
74.754601	5365.879883
89.173302	6004.060059
94.065102	8640.490234
110.971001	5394.72998
122.0597	57455.03125
150.054703	2965056.0
150.069397	164955.90625
150.075607	94215.203125
151.058304	15526.30957
168.065308	160790.796875
173.475494	8177.359863
209.043198	5816.149902
220.037003	38542.839844
230.021103	70004.992188
236.924805	5745.120117
256.016205	5507.910156
256.139709	5826.890137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114143
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114143
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114143
SCANS=859
67.923401	3478.969971
69.612602	3615.790039
78.553101	3813.050049
94.065399	5445.700195
101.042297	4025.129883
101.846298	3484.159912
103.622597	3606.610107
122.059601	36986.578125
150.054703	1959206.0
150.069397	105913.898438
150.075699	64611.371094
151.059204	7723.419922
168.065308	100900.796875
176.6754	4059.01001
220.036896	26023.199219
230.021103	42746.140625
248.067093	10242.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114145
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114145
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114145
SCANS=860
53.036098	3437.780029
53.038601	14277.910156
53.555099	3720.51001
65.038498	5329.609863
67.054001	60981.601562
68.014397	3931.070068
94.064903	127424.703125
95.048897	12429.200195
106.064903	28649.560547
122.059799	102295.898438
140.070007	6009.700195
146.656998	3473.02002
150.054794	337229.3125
154.521301	3427.51001
168.065598	34266.03125
179.050293	3964.040039
248.031601	28942.029297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114147
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114147
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114147
SCANS=861
53.0383	23198.570312
58.775101	3635.310059
63.927502	3226.370117
65.038399	10390.05957
67.053902	109458.601562
72.7761	3845.459961
77.038498	3849.399902
79.054001	7631.77002
93.056999	5711.350098
94.064697	231312.09375
95.048698	19929.359375
98.415703	3222.310059
101.120796	4026.100098
105.044701	5634.919922
106.064903	37532.210938
122.0597	163832.90625
140.069901	7644.689941
150.054703	462097.5
160.3246	3569.629883
168.065308	49717.800781
198.588303	3405.080078
216.991104	4089.679932
248.032394	33360.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114149
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114149
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114149
SCANS=862
53.0383	11022.0
60.2108	3588.540039
65.0382	6275.580078
67.053802	66992.460938
79.053703	4414.959961
87.503197	3730.22998
92.220802	3654.030029
93.0569	4417.129883
94.064697	134929.5
95.048798	8069.549805
105.044296	4714.620117
106.064697	27156.259766
122.059601	106401.296875
148.038696	3907.550049
150.054703	324639.1875
150.075607	9803.290039
164.149094	3452.790039
168.065094	31201.689453
226.4142	3989.189941
248.032394	24938.779297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114151
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114151
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114151
SCANS=863
53.0383	23497.279297
54.116501	3758.320068
56.2309	4307.089844
65.038101	19883.390625
67.053902	107526.703125
67.235802	3528.800049
77.0382	4107.419922
79.053902	6335.390137
81.032997	5616.490234
82.123703	3402.169922
93.057098	7317.759766
94.064697	215120.296875
95.048698	19672.130859
105.044502	4769.129883
106.064697	42436.960938
109.211899	3806.169922
122.0597	158748.0
139.331207	4447.609863
140.070206	6484.740234
150.054703	390972.6875
168.065308	39810.851562
248.032196	27751.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114153
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114153
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114153
SCANS=864
53.0383	18475.429688
53.040699	3812.459961
65.0382	10609.0
67.0504	4665.109863
67.053902	75326.4375
79.054001	6599.459961
94.058403	7211.169922
94.064697	132413.796875
95.048798	10934.139648
105.044601	3377.209961
106.064697	22433.949219
122.0597	88110.851562
137.145294	4239.819824
150.054794	312319.09375
158.956207	3470.889893
168.065308	22312.240234
184.787292	3902.709961
248.032593	26460.279297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114155
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114155
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114155
SCANS=865
69.7174	3373.5
77.425499	3750.030029
122.059601	16341.160156
150.054596	961550.875
158.053696	3826.320068
168.065308	50438.929688
220.037003	16802.480469
230.021194	21084.810547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114157
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114157
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114157
SCANS=866
64.569099	3331.689941
79.220497	3095.73999
87.766602	3289.080078
100.707001	3585.51001
107.387001	3593.98999
122.060097	15948.660156
123.817902	3729.860107
131.163605	3519.199951
149.819305	20526.769531
150.054901	1032837.0
150.299103	23547.730469
168.065399	64819.789062
170.876007	3794.52002
202.4384	4332.279785
220.036301	16306.44043
230.021393	24260.460938
240.629501	3788.830078
248.238205	4235.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114159
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114159
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114159
SCANS=867
73.568199	3436.659912
89.227798	3611.72998
112.191498	4069.830078
122.059998	22967.039062
150.054794	1343200.0
168.065399	75290.351562
218.213196	3595.540039
220.036804	19854.830078
225.905701	3258.080078
230.020996	25062.720703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114161
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114161
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114161
SCANS=868
93.162102	3450.620117
106.063797	3524.610107
122.0597	21256.169922
123.850601	4260.830078
150.054596	993504.375
165.252701	3726.949951
168.065094	47316.820312
168.640701	3551.669922
220.036301	12841.900391
230.021698	19256.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114164
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal 5'-phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114164
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114164
SCANS=869
73.660004	3376.830078
75.145302	3432.949951
75.206902	3431.850098
88.731201	3893.23999
90.2444	3029.600098
96.6791	3538.47998
111.301201	3867.120117
122.060097	16976.560547
129.693893	3982.77002
149.816498	15202.480469
150.054901	893070.125
150.287506	7626.080078
150.301804	13324.599609
151.058899	4811.75
168.065399	43418.929688
168.081207	5797.490234
218.951599	4076.23999
220.037094	11420.790039
230.021393	16097.5
231.024704	4126.790039
236.316498	3763.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114166
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114166
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114166
SCANS=870
55.029202	331623.5
57.033199	1666034.0
75.043999	376261.40625
80.024399	306993.90625
82.0401	337538.40625
87.0438	1712254.0
107.035004	681125.6875
109.050499	1574178.0
110.034599	8696534.0
110.0439	755037.5
128.045197	5378967.0
128.056595	319149.3125
130.0448	235011.59375
134.0457	1434850.0
135.029907	15117450.0
135.042496	971732.3125
136.014099	579877.375
140.046295	273544.59375
152.056595	161444400.0
152.071594	8455017.0
152.077896	5350780.0
153.040497	35478020.0
153.056	2113222.0
153.061905	966809.125
153.071396	359834.3125
154.024399	875167.875
164.057007	298996.1875
165.854294	316575.1875
173.478195	508450.6875
236.902206	240212.703125
240.287598	234155.40625
256.104309	953505.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114168
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114168
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114168
SCANS=871
55.029099	504133.6875
57.033199	1617467.0
64.231499	325657.59375
75.044197	465801.1875
80.0243	434909.6875
82.039902	462381.3125
87.043701	1969953.0
87.050003	600597.8125
87.548302	288551.0
105.054802	320270.5
105.565399	244727.203125
107.035301	721812.3125
107.459602	257937.09375
108.072098	254360.203125
109.050499	1667213.0
110.034599	8919216.0
110.043701	695158.1875
117.9888	278940.09375
128.045105	5117526.0
128.056595	353710.59375
134.045807	1396605.0
135.029907	15074500.0
135.042404	1045063.0
136.014801	532688.8125
138.939102	289177.40625
152.056503	157849408.0
152.071503	8186763.0
152.077896	5104695.0
153.040497	36162020.0
153.055801	2075948.0
153.061905	1053411.0
154.024704	932569.3125
173.495102	575043.3125
256.104004	780148.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114170
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114170
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114170
SCANS=872
57.033199	1436211.0
75.0439	418084.3125
78.4617	224658.09375
82.039803	564397.875
87.043602	1479420.0
93.216202	242726.703125
105.054802	413993.1875
107.035599	351675.5
109.0504	1114739.0
110.0345	7040580.0
110.043701	612050.6875
112.505898	298301.1875
128.045105	4246774.0
128.056702	326916.8125
134.046005	867544.875
135.0298	12252600.0
135.042297	850575.625
136.013901	738357.3125
145.831696	226659.796875
150.330994	221643.90625
150.752396	282619.5
152.056503	118596200.0
152.071594	6258422.0
152.077896	3796573.0
153.040405	29215090.0
153.055695	1620044.0
153.061905	880122.125
154.0242	778709.5
256.104401	760411.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114172
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114172
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114172
SCANS=873
57.033298	987536.8125
75.044098	439855.5
84.243301	207111.703125
87.043503	952925.6875
87.0495	389103.90625
89.9188	192232.90625
104.621399	206872.796875
107.0354	354221.1875
109.050499	872816.5
110.034599	5971202.0
110.0438	524558.875
114.415604	215957.796875
115.707001	215272.703125
128.045197	2800700.0
134.045898	689024.6875
135.029907	9598711.0
135.042404	663658.6875
136.014099	555543.875
152.056503	110672800.0
152.071594	5812958.0
152.077896	3610796.0
153.040497	20646860.0
153.055893	1249892.0
154.025604	351056.6875
164.056396	239835.203125
256.105408	557096.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114174
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114174
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114174
SCANS=874
57.033298	404827.6875
57.036301	232408.09375
66.072701	152633.59375
74.479301	179010.40625
79.964897	133818.296875
81.143799	132812.90625
87.043701	519058.09375
87.049599	257815.5
107.0355	248437.5
109.050499	547195.875
110.034599	2946601.0
128.045197	1576284.0
128.056305	231549.203125
133.448502	124948.898438
134.046204	339455.1875
135.029907	4232523.0
136.014206	227381.296875
144.180695	205261.203125
152.056595	54845448.0
152.071594	2719381.0
152.077896	1960539.0
153.040497	10462030.0
153.062393	247328.5
154.025604	259544.203125
155.298599	161460.59375
195.600006	139785.5
196.926804	163350.796875
235.765503	154677.90625
256.1073	314041.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114176
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114176
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114176
SCANS=875
135.030701	441354.6875
152.056503	330860096.0
152.071503	17295520.0
152.077896	10623260.0
153.040207	315936.1875
153.060898	500636.09375
191.999893	325559.59375
197.989304	345916.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114178
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114178
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114178
SCANS=876
74.8256	404715.1875
78.550598	378674.3125
133.429993	393912.6875
135.030807	424617.3125
145.272095	464600.90625
152.056503	373644992.0
152.071594	19530650.0
152.077896	11749760.0
153.061005	726298.8125
264.467712	505510.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114179
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114179
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114179
SCANS=877
73.506798	425554.40625
117.235603	490455.8125
128.143906	492979.90625
135.030396	890602.875
152.056595	416463616.0
152.071594	21805630.0
152.078003	13297370.0
153.059692	776640.1875
162.858597	487911.8125
173.498596	608659.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114181
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114181
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114181
SCANS=878
152.056595	279821504.0
152.071594	14412540.0
152.078003	9641434.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114183
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114183
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114183
SCANS=879
67.746101	363600.59375
73.190002	368880.40625
98.202797	357431.90625
98.7957	409247.1875
152.056503	84191056.0
152.071594	4431374.0
152.077896	2739142.0
170.661804	396698.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114185
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114185
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114185
SCANS=880
55.029099	189746.203125
57.033401	1019338.0
59.049099	23515.419922
60.0205	41209.929688
68.0131	24401.439453
71.549202	9241.830078
73.028297	54329.910156
75.043999	271392.5
80.0242	112145.898438
82.039902	209829.703125
83.024101	16748.130859
83.527702	11134.94043
86.937798	10465.740234
87.043999	755759.5
90.496201	10891.990234
93.0084	55011.230469
94.039497	15922.450195
98.060303	14065.790039
105.054703	79912.789062
107.035301	222964.59375
109.050903	623212.8125
109.873802	12591.69043
109.884499	47017.648438
109.891998	14476.980469
110.034897	3752919.0
110.190498	49895.289062
122.035103	47991.179688
127.8564	19363.039062
128.045593	1612610.0
128.239395	13515.799805
134.046295	418022.40625
134.811295	21397.220703
134.826004	82487.882812
134.836304	22501.25
135.030304	6618766.0
135.221497	17836.509766
135.242004	78114.4375
135.264893	9495.280273
136.014404	218389.40625
139.274094	13427.610352
140.0457	113325.601562
151.047699	19019.089844
151.533707	27678.460938
151.548706	55281.941406
151.749405	15901.80957
151.759796	15723.0
151.770706	40391.960938
151.793793	107160.398438
151.812897	518296.09375
151.824203	149640.703125
151.844894	58784.960938
151.867599	41873.5
151.889099	20212.609375
152.057007	45655800.0
152.231094	17353.859375
152.254105	52278.820312
152.278198	87994.023438
152.284897	132991.203125
152.309998	484984.09375
152.336395	58790.878906
152.359695	40175.609375
152.567703	52752.261719
152.583694	30200.369141
152.778	22056.439453
152.794495	91273.460938
152.806396	17975.150391
153.040894	8254421.0
153.265198	12343.610352
153.271301	18538.710938
153.296494	92660.609375
154.024902	147540.59375
154.040298	13441.139648
154.044693	12102.94043
155.045197	20921.210938
164.057007	100638.101562
171.052795	13331.570312
202.079102	800.669983
256.10611	43562.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114187
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114187
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114187
SCANS=881
55.028999	245185.203125
56.978001	51236.980469
57.033401	1202459.0
57.090599	30012.630859
60.020401	57052.179688
67.028999	16240.69043
68.013199	28891.269531
73.028297	48655.601562
75.0439	340881.40625
80.0242	137931.0
82.027298	16368.860352
82.039902	234291.0
83.023903	31491.910156
86.939301	23319.589844
87.043999	877788.6875
87.151802	22521.580078
93.008202	54002.960938
94.039597	14631.049805
99.064499	17119.109375
105.054703	86942.039062
107.035301	232517.0
108.904297	15454.780273
109.050903	732970.125
109.202499	15679.410156
109.886398	96930.890625
110.034897	4645951.0
110.189003	95227.296875
122.035202	52893.421875
127.858299	26434.550781
128.045593	1710401.0
128.237701	29164.369141
134.046295	442710.1875
134.828293	167585.59375
134.844894	20078.410156
135.030304	7796244.0
135.226807	35375.609375
135.239594	141644.796875
136.014404	239098.703125
140.0457	126141.898438
151.5336	39942.390625
151.548798	54251.53125
151.571198	24668.839844
151.799896	88484.453125
151.815506	1010127.0
151.836304	47123.640625
151.870895	18245.150391
151.884201	16867.820312
152.057007	52785528.0
152.236603	17250.789062
152.258804	17124.099609
152.274597	37401.109375
152.282394	99364.109375
152.291306	211474.703125
152.307098	882925.875
152.552704	24263.400391
152.567795	60758.351562
152.583405	28136.660156
152.797302	193183.90625
152.817398	18372.169922
153.040894	9865010.0
153.271301	13626.410156
153.278198	33636.171875
153.293396	160864.5
154.024994	139220.90625
155.046097	16353.389648
164.0569	110866.796875
199.085602	14188.080078
202.078201	584.309998
256.104797	30841.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114188
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114188
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114188
SCANS=882
55.028999	201489.90625
56.977798	29746.089844
57.033298	885479.625
57.090401	33387.519531
60.020401	39753.609375
68.0131	16601.380859
73.028099	39779.761719
75.0438	254497.90625
80.024101	90578.726562
82.035103	17727.660156
82.039703	179213.796875
83.023804	34363.058594
86.939201	14138.719727
87.0438	718786.625
88.695396	11906.730469
93.008301	46455.28125
105.054398	107625.296875
107.035004	185600.59375
108.044701	14765.349609
109.050697	553077.125
109.886497	67938.632812
110.034698	3592445.0
110.188301	73843.023438
122.034897	39186.539062
127.847099	18294.689453
127.857803	27080.369141
128.045303	1411137.0
128.237793	30282.810547
134.046005	399660.6875
134.815598	31564.189453
134.828506	110975.5
135.029999	6511747.0
135.2388	132355.09375
136.014008	181289.5
136.032898	17846.550781
140.045303	118823.898438
151.048599	19600.689453
151.533707	40935.589844
151.548904	57224.269531
151.558807	21988.689453
151.570694	20135.779297
151.786804	40697.269531
151.799896	239525.5
151.815903	740010.875
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151.878799	14582.849609
152.056702	46421520.0
152.229095	13422.990234
152.283203	120488.703125
152.306107	897812.8125
152.552902	27819.099609
152.567093	54578.050781
152.582199	40692.289062
152.781693	36093.359375
152.797394	135568.90625
152.817398	14381.179688
153.040604	8174810.0
153.292404	157096.796875
154.024399	153040.59375
154.037903	16844.380859
154.0457	17906.230469
164.056793	96707.359375
202.077698	714.380005
256.104004	26032.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114190
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114190
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114190
SCANS=883
55.0289	131793.796875
57.033298	715734.375
57.0905	24361.630859
60.020401	41315.179688
68.0131	15318.160156
73.028198	23172.720703
75.0438	198815.5
76.083298	11200.009766
80.024101	64477.300781
82.039597	119910.703125
83.023697	24248.359375
86.939301	15381.900391
87.0438	541748.3125
93.008202	30711.339844
105.054398	55552.789062
107.035103	157569.0
108.904701	12257.69043
109.050598	507039.3125
109.202301	12425.110352
109.886703	59410.398438
110.034698	2874133.0
110.179497	19607.679688
110.188301	53599.320312
113.481697	12014.780273
122.035004	19638.029297
127.858597	13624.650391
128.045303	1198126.0
128.237	26225.480469
134.046005	317791.59375
134.828796	93422.367188
135.029999	4765593.0
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135.238907	88533.84375
136.014099	157528.0
140.045395	75979.851562
151.535507	34101.03125
151.775604	19479.359375
151.790207	88375.359375
151.800598	117412.398438
151.816101	637085.3125
151.832504	69535.4375
151.848495	32819.441406
151.862793	13435.160156
151.889999	15481.089844
151.904007	20269.210938
152.056595	35908400.0
152.216995	18928.769531
152.258698	20570.960938
152.274399	72742.921875
152.288406	157326.203125
152.306	642176.625
152.318497	79354.84375
152.333099	27666.5
152.345398	14617.030273
152.537506	11813.69043
152.551697	20742.470703
152.565399	37548.121094
152.580902	54108.871094
152.782104	21250.230469
152.797699	123050.898438
152.815308	15337.089844
153.040604	6645296.0
153.276001	27210.589844
153.292603	109026.101562
154.024399	107040.796875
164.056702	73458.109375
173.516205	15812.620117
202.077698	827.97998
228.062897	13443.480469
256.104401	45183.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114192
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114192
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114192
SCANS=884
66.596298	8688.94043
68.583801	13830.610352
68.588097	30448.75
84.760902	8504.790039
96.563698	9828.700195
110.035004	21660.759766
135.029999	90345.671875
150.016098	14418.549805
151.532806	64501.949219
151.548798	67983.03125
151.815796	12653.339844
151.831207	15509.330078
152.056107	61069248.0
152.328995	13747.790039
152.566193	64327.699219
152.582108	67540.421875
153.039993	28791.509766
153.060104	18670.630859
153.085693	11195.360352
154.138107	17840.960938
159.001297	17008.939453
164.056	45377.550781
205.020294	20667.199219
256.103607	2458810.0
257.106201	124244.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114194
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114194
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114194
SCANS=885
66.615402	14204.339844
68.5644	19036.810547
68.568604	39739.789062
110.035103	28398.25
135.030304	103603.0
150.016907	26581.199219
151.047699	24549.660156
151.535202	85309.203125
151.550705	30517.269531
151.718796	19113.890625
151.734299	17005.599609
151.757202	41837.878906
151.776306	55835.828125
151.789398	29174.150391
151.810501	626842.625
151.823105	78700.421875
151.834198	67162.398438
151.855301	66743.15625
151.868393	19273.650391
151.8936	54074.601562
152.056396	79331320.0
152.211395	35832.78125
152.226395	23963.839844
152.250793	57998.140625
152.272095	48361.78125
152.282394	29244.039062
152.295303	248690.90625
152.310593	341443.90625
152.320801	99370.4375
152.328995	87160.953125
152.348694	39187.070312
152.388	17833.449219
152.564499	33452.488281
152.580307	88047.953125
153.040207	37956.820312
153.060303	28923.230469
153.086304	13155.009766
154.137894	21375.130859
158.863693	22943.650391
164.056503	56903.570312
204.893799	39554.890625
255.564499	22630.089844
256.104004	3313687.0
257.106506	143834.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114196
PEPMASS=256.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ganciclovir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114196
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114196
SCANS=886
66.555603	11197.469727
68.626404	19821.439453
88.991501	11842.290039
110.035301	18977.009766
135.030197	84168.273438
150.017197	15970.719727
151.029999	18814.380859
151.047195	16287.889648
151.534195	42764.53125
151.548996	17772.480469
151.568497	23362.039062
151.719696	22738.5
151.737	23729.359375
151.757706	47199.699219
151.770996	53841.839844
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151.798599	255933.703125
151.814499	925511.5
151.826599	84892.257812
151.847595	43501.359375
151.856903	35711.980469
151.867294	36209.589844
151.881897	49132.421875
151.896393	63359.800781
152.056396	63385120.0
152.207596	70766.203125
152.224197	22685.550781
152.239395	61453.46875
152.259598	32406.189453
152.272705	113920.0
152.283997	77577.0625
152.290695	187760.59375
152.307007	985123.1875
152.335999	66840.078125
152.348602	35525.539062
152.370407	16160.0
152.386795	15710.400391
152.401306	15628.280273
152.554596	24852.550781
152.565399	38354.390625
152.580902	30211.099609
153.039902	32234.25
154.137604	19972.099609
159.301697	21545.580078
164.056503	47070.261719
205.2957	28882.359375
256.104309	810498.375
257.107086	167551.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114197
PEPMASS=269.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4687 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114197
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114197
SCANS=887
55.017601	143345.59375
55.021	28488.279297
55.0289	180560.09375
55.032299	32396.859375
57.033298	237836.296875
57.0369	45402.800781
59.049	27045.289062
59.0518	8751.19043
61.028198	49438.378906
65.013496	13917.5
67.0289	49097.101562
69.033203	121986.0
69.037903	20869.169922
70.315201	10134.290039
71.012398	96302.976562
73.028099	111319.898438
73.033203	22178.460938
82.039597	178269.203125
82.0457	26629.710938
83.024101	21820.019531
85.028099	117404.601562
85.034302	14355.709961
87.044098	22739.089844
92.024002	30732.5
92.030197	9975.799805
94.039597	703768.3125
94.047203	79874.0
97.027901	36065.910156
103.039001	13895.480469
110.034599	1652986.0
110.043999	146209.0
110.048203	53896.0
112.050003	84567.203125
115.038696	55544.128906
119.035004	1164050.0
119.045502	90338.796875
119.050102	35706.78125
120.019402	23730.0
128.045197	60319.929688
133.049393	118509.101562
136.038498	14663.030273
136.578903	17194.720703
137.045502	43303920.0
137.058502	2703683.0
137.063995	1432194.0
138.029404	81262.882812
138.042297	35655.160156
138.048798	114714.5
241.989395	11944.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114199
PEPMASS=269.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4687 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114199
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114199
SCANS=888
54.021599	12571.629883
55.017601	124858.898438
55.020901	27955.710938
55.0289	133986.5
55.032101	15202.240234
57.033298	190112.203125
57.0368	39758.75
59.049198	14280.830078
61.028198	41107.039062
67.028999	58496.089844
69.033203	103707.398438
71.012398	69100.046875
73.028099	82547.203125
80.0009	8539.080078
82.039597	166038.09375
82.0457	21053.109375
83.024101	23124.359375
85.028099	111845.101562
85.034401	12516.799805
87.044197	17940.650391
89.568199	8281.700195
92.024002	41354.109375
94.039703	639635.375
94.047096	63496.53125
97.027802	31921.019531
99.0186	9532.419922
103.039398	14701.379883
110.034599	1326662.0
110.0439	107061.898438
110.048203	48285.699219
112.050102	68468.8125
115.038902	36945.820312
119.035004	1008937.0
119.045502	69580.039062
119.050102	34087.058594
120.019302	21716.769531
128.045303	47930.859375
133.049301	118295.0
136.039001	11782.780273
136.578903	11254.009766
137.045593	39754300.0
137.058502	2315680.0
137.063995	1367109.0
138.029602	71264.132812
138.048798	114936.398438
146.219498	16451.019531
146.228897	13322.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114201
PEPMASS=269.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4687 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114201
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114201
SCANS=889
55.017601	90664.96875
55.020901	23052.699219
55.0289	94208.53125
55.032101	17678.220703
57.033199	111545.796875
57.0368	21083.539062
59.049099	15733.30957
61.028099	29186.119141
67.014397	7017.830078
67.0289	22271.919922
67.0326	8331.290039
68.086098	7612.339844
69.033096	61184.738281
71.012398	66452.273438
71.017197	19746.060547
72.338303	8030.410156
73.028	56164.449219
78.818199	7899.490234
82.039703	103413.203125
85.028099	65877.90625
87.044296	13652.509766
92.024101	22278.470703
94.039597	428689.0
94.047096	44340.859375
97.028	27140.300781
109.470497	10582.549805
110.034599	890397.3125
110.0439	74459.796875
110.048203	32876.980469
112.050102	40898.980469
115.038498	29886.310547
119.034897	649714.6875
119.045303	48029.210938
120.019203	16035.459961
128.045197	35187.75
133.049301	76001.546875
136.038696	12852.769531
137.045593	26270380.0
137.058502	1603509.0
137.063995	879440.3125
138.029602	47472.320312
138.040497	12365.44043
138.048904	80197.953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114202
PEPMASS=269.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4687 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114202
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114202
SCANS=890
55.017601	34836.71875
55.028999	37482.109375
57.033199	56119.980469
58.078098	7310.02002
60.5299	7432.740234
61.0285	8434.669922
64.1604	8075.370117
67.028999	16403.400391
68.358597	8697.389648
69.033401	24894.660156
69.037598	11992.419922
71.012497	24112.400391
73.028099	29040.269531
78.9636	8443.419922
82.039703	46327.300781
85.028	25262.5
85.033203	8841.209961
88.703903	8784.719727
94.039703	184438.90625
94.046898	18592.339844
95.685699	7743.350098
96.976898	9152.280273
110.034599	416758.90625
110.0438	38399.179688
112.050598	17995.769531
115.0392	16275.589844
119.035004	271562.6875
119.045197	21099.179688
120.966599	9145.490234
128.046204	14188.299805
133.049194	27063.699219
136.036697	10630.509766
137.045593	11326930.0
137.058502	709450.625
137.064102	384764.3125
138.029495	21606.070312
138.048904	35410.261719
166.883698	7370.470215
173.477005	18787.220703
241.034195	8072.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114204
PEPMASS=269.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4687 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114204
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114204
SCANS=891
52.906898	7265.359863
53.4305	7607.540039
54.283699	7433.310059
57.0336	13547.320312
70.863297	7335.149902
82.039803	8767.009766
94.039597	32692.980469
94.0457	8726.330078
110.0345	77038.59375
112.2005	9211.30957
119.035004	57966.601562
120.965897	23779.240234
133.050201	9748.879883
137.045593	2426710.0
137.058502	147436.296875
137.063995	83099.179688
173.4953	12439.580078
219.517502	8813.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114206
PEPMASS=269.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4687 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114206
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114206
SCANS=892
55.0177	416740.0
55.028999	441837.8125
57.033401	589083.125
59.049	61713.75
61.028301	113521.898438
61.752201	15461.740234
65.013298	31904.490234
67.025803	8119.899902
67.028999	127459.101562
69.033302	268709.1875
70.495399	8794.330078
71.012604	210820.0
73.028198	227000.5
82.039803	359868.59375
83.023697	50002.851562
85.028198	239865.59375
87.0438	36326.039062
92.0242	92787.640625
93.008003	20895.140625
94.039803	1469092.0
94.163399	9386.290039
97.028198	94161.03125
103.039597	17176.480469
109.880798	15643.179688
110.034698	3039169.0
110.193001	30270.289062
112.050301	149795.296875
115.038803	101410.101562
119.035103	1985776.0
119.211304	15622.30957
120.0196	28583.179688
128.045502	92720.460938
133.049606	107391.0
136.0383	22472.580078
136.610504	18346.060547
136.794693	15940.030273
136.815399	121500.601562
136.833496	322938.8125
136.842697	151657.203125
136.865799	31503.550781
136.889297	18725.039062
137.045593	58168752.0
137.206497	19358.830078
137.222107	12778.240234
137.238495	26607.300781
137.244293	48382.910156
137.265198	436068.3125
137.286804	43255.058594
137.309799	10665.120117
137.482803	32136.130859
138.029495	93355.046875
138.049103	86188.976562
184.366592	21623.660156
202.077393	503.410004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114207
PEPMASS=269.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4687 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114207
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114207
SCANS=893
55.017799	410279.1875
55.029099	466542.1875
57.033401	616541.8125
59.049099	52378.539062
61.028301	136479.90625
61.729301	15146.879883
64.144302	8339.570312
65.013397	35488.519531
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69.029602	15073.530273
69.033401	293811.90625
69.037804	10677.469727
71.012703	211850.5
73.028297	242164.5
82.039902	347742.40625
83.024002	34867.949219
85.028297	235525.59375
87.0439	27684.529297
92.0243	79284.601562
93.919403	12817.629883
94.039902	1426782.0
97.028297	100421.5
103.039001	30865.349609
109.881401	17261.779297
110.034897	2957108.0
110.184097	14912.509766
110.192596	14408.929688
112.050499	132677.09375
115.038902	104893.601562
118.863998	16129.889648
119.035301	1945904.0
120.019699	28996.460938
128.045593	99198.960938
133.049606	112791.101562
136.038498	22910.810547
136.610992	21427.380859
136.772293	14576.5
136.794205	17594.929688
136.804504	42244.039062
136.832993	410407.6875
136.844803	143448.296875
136.856094	58388.839844
136.866104	43644.800781
136.877701	21918.509766
136.888199	18965.480469
137.045807	59607528.0
137.189896	18125.859375
137.209702	21277.070312
137.2202	25410.630859
137.2314	37633.679688
137.241501	96010.28125
137.252701	190800.703125
137.265594	198140.203125
137.274094	137307.09375
137.283905	26881.320312
137.483093	20831.169922
138.029602	103186.0
138.049194	100877.898438
184.219193	15766.870117
202.077896	327.730011
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114209
PEPMASS=269.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4687 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114209
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114209
SCANS=894
55.0177	371868.5
55.0289	457287.8125
57.033298	578144.375
59.048901	52890.199219
61.028198	115115.101562
61.748001	10587.480469
65.013298	19734.240234
67.0289	123772.101562
69.033203	281730.5
71.012497	200692.0
73.028099	213914.09375
82.039703	355176.0
83.023697	49687.0
85.028198	237667.703125
87.043701	37116.980469
92.0242	84111.132812
94.039703	1457661.0
97.028099	86334.546875
103.039497	22803.419922
110.034599	2999448.0
112.050201	160790.59375
115.038696	113683.0
119.035004	2041960.0
120.019699	24583.380859
128.045303	106438.703125
133.049393	98010.703125
136.038498	20321.310547
136.610794	30313.5
137.045502	56675952.0
137.294006	13781.540039
137.482605	29574.470703
137.495697	23941.400391
138.029297	88255.5
138.049103	104635.703125
173.499802	11822.919922
202.079498	353.140015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114211
PEPMASS=269.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4687 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114211
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114211
SCANS=895
55.017502	358951.3125
55.028702	384511.09375
57.0331	517418.3125
59.048698	42759.429688
61.028	107643.101562
61.740799	9750.200195
61.744202	14897.709961
65.0131	24273.939453
67.028702	100153.296875
69.032997	266114.0
71.012199	184371.796875
72.100304	8439.549805
73.027901	206104.90625
75.043602	10523.830078
82.039398	295041.3125
83.023499	43665.730469
85.027802	217473.203125
87.043297	31799.839844
92.023804	61759.660156
93.007401	14090.429688
93.9188	16397.650391
94.039299	1221851.0
94.1633	10212.799805
97.027702	77660.007812
103.038803	28010.519531
109.881104	18546.050781
110.034203	2646719.0
110.191597	16192.910156
112.049698	137133.203125
115.0383	82233.820312
118.863998	14045.410156
119.0345	1764260.0
119.210503	14206.169922
120.018799	25393.039062
128.044907	95204.210938
133.048904	87362.453125
136.037704	23284.660156
136.610107	29861.890625
136.756897	13137.530273
136.782501	29123.769531
136.797501	25432.539062
136.809402	20300.630859
136.833405	427572.09375
136.850998	21914.480469
136.860596	59129.460938
136.874893	49902.730469
136.887894	38449.050781
136.900497	26761.279297
137.044998	55630900.0
137.1828	26512.050781
137.195999	22054.480469
137.208893	45362.179688
137.222794	57098.550781
137.236694	40856.089844
137.250595	107949.601562
137.264297	336562.40625
137.275803	32518.199219
137.287704	20563.609375
137.300797	11380.209961
137.482193	31229.449219
137.494995	20839.529297
138.028793	97417.609375
138.048401	99551.46875
173.498505	14484.910156
184.312302	18232.5
202.078598	443.910004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114213
PEPMASS=269.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4687 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114213
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114213
SCANS=896
55.017601	331854.3125
55.0289	358768.6875
57.033298	481160.1875
59.048801	47792.75
61.028198	101655.398438
61.755501	18924.300781
65.013397	19763.849609
67.0289	96269.09375
69.033203	241632.09375
71.012497	181435.203125
73.024399	10351.290039
73.028099	174183.90625
82.039703	296615.3125
83.023697	36535.589844
85.028099	207422.59375
87.043701	27646.460938
92.024101	71042.078125
94.039597	1246562.0
97.028099	69646.203125
103.039398	21713.150391
109.050102	10855.570312
110.034599	2625796.0
112.050102	128109.398438
115.038498	75930.273438
119.034897	1772122.0
120.019302	29890.970703
128.045303	95019.226562
133.049301	83019.523438
136.038101	26242.560547
136.609894	16811.660156
137.045502	52057360.0
137.483002	18637.759766
138.029297	102539.703125
138.048706	82248.4375
184.387695	14622.070312
202.077606	484.369995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114214
PEPMASS=269.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4687 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114214
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114214
SCANS=897
80.390999	10783.879883
85.021301	8774.30957
96.749001	10955.889648
98.598099	10130.580078
110.034401	14162.990234
113.733101	11649.75
136.038406	17202.560547
136.598099	19725.900391
136.610992	27740.359375
136.631805	34926.179688
136.820908	86471.71875
136.8396	1012408.0
136.892395	15093.730469
136.911301	18122.480469
137.045395	39036880.0
137.203796	19167.679688
137.2453	239508.703125
137.258606	865683.375
137.269104	74208.078125
137.457504	15137.490234
137.468704	14585.969727
137.482101	29726.119141
137.495193	19978.720703
138.048599	51465.730469
178.072098	11056.110352
184.225006	23436.060547
270.091705	11804.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114216
PEPMASS=269.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4687 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114216
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114216
SCANS=898
73.013702	9693.450195
136.038193	21341.259766
136.167603	13636.860352
136.597794	18897.470703
136.610596	34517.171875
136.619202	17328.070312
136.629196	20527.199219
136.788895	12702.799805
136.799393	34476.488281
136.819794	69954.210938
136.826096	148696.09375
136.838898	984223.3125
136.881607	22248.619141
136.893906	21631.609375
137.045395	42637320.0
137.191605	14317.759766
137.203293	23144.240234
137.216797	21733.189453
137.231506	33773.261719
137.239105	42228.339844
137.245895	169473.09375
137.259201	932233.0
137.270996	62987.191406
137.283798	28192.140625
137.470901	27832.890625
137.482193	43161.480469
137.495407	25193.449219
138.048798	58058.199219
142.756607	9664.389648
178.071198	14115.769531
184.279694	18741.470703
200.171402	10460.780273
270.089386	17965.220703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114218
PEPMASS=269.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4687 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114218
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114218
SCANS=899
135.298599	12032.110352
136.165695	9998.679688
136.632202	30410.900391
136.820297	42563.109375
136.826508	152832.796875
136.839996	958893.875
136.852005	40213.371094
136.859406	25064.179688
136.888107	20337.759766
136.900406	19651.070312
136.929794	24819.169922
137.045502	39331420.0
137.183899	19666.800781
137.196701	15489.360352
137.210602	24508.730469
137.224594	34914.121094
137.238007	62267.480469
137.2453	150235.796875
137.258499	978855.625
137.270493	34151.660156
137.314102	10174.19043
137.457306	18870.550781
137.470093	30573.699219
138.048996	52701.378906
142.735596	13769.419922
184.260193	13959.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114220
PEPMASS=269.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4687 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114220
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114220
SCANS=900
70.2948	8169.549805
135.303696	8352.490234
136.597397	26739.390625
136.610703	42380.421875
136.632294	22827.289062
136.777603	10406.179688
136.826401	113882.398438
136.839996	684138.8125
136.852905	32522.169922
136.877197	17002.519531
136.889496	13241.969727
137.045502	27325040.0
137.192093	9681.730469
137.206299	13809.709961
137.221497	23567.980469
137.2388	41414.390625
137.245407	89697.132812
137.258194	707170.6875
137.469406	27891.769531
137.482498	38548.828125
137.496307	28679.970703
138.049194	37285.871094
184.515106	15117.719727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114222
PEPMASS=269.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4687 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114222
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114222
SCANS=901
104.925499	8530.209961
109.871696	9055.5
136.598907	17733.839844
136.610794	16972.359375
136.631805	16897.25
136.826508	65043.171875
136.840195	409545.40625
137.045593	16181560.0
137.2453	73806.546875
137.258408	405820.6875
137.468307	14555.910156
137.483002	15044.769531
137.494995	17991.449219
138.049896	17237.089844
150.027405	10341.370117
204.384399	8306.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114224
PEPMASS=376.961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=idoxuridine - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114224
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114224
SCANS=902
52.477402	15949.469727
54.712299	17096.169922
56.4478	17869.070312
85.943001	21447.910156
139.036301	493736.5
148.458206	20011.769531
149.896103	21545.710938
260.9133	12114570.0
261.915985	88660.671875
271.938202	19537.939453
278.924103	318333.09375
315.322388	18004.179688
376.961395	699214.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114226
PEPMASS=376.961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=idoxuridine - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114226
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114226
SCANS=903
71.4216	55789.628906
99.272003	59359.800781
114.657898	61248.539062
139.036407	531631.875
260.913391	13654260.0
260.962891	345066.40625
261.917114	157938.703125
278.923798	390094.1875
376.9617	780098.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114228
PEPMASS=376.961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=idoxuridine - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114228
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114228
SCANS=904
50.660801	8947.450195
64.1567	8736.259766
75.089401	8282.360352
85.191803	8022.620117
139.036301	500595.0
139.049698	30895.029297
140.0383	8835.709961
149.895798	25525.759766
212.711304	8391.709961
260.913391	12337000.0
261.915985	100310.0
278.924408	331593.8125
376.961609	763181.1875
377.019806	10751.139648
377.965698	13576.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114230
PEPMASS=376.961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=idoxuridine - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114230
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114230
SCANS=905
65.485901	79701.359375
78.582199	71648.570312
103.484299	79301.953125
139.036606	452913.0
147.196701	74702.070312
155.6091	72573.976562
160.728806	83507.773438
173.477905	224210.296875
183.657806	102895.898438
190.677094	77831.679688
194.582993	77878.351562
260.913513	11981340.0
261.917114	79772.171875
278.924591	384647.90625
280.909302	87049.21875
325.688995	95690.140625
376.961609	660364.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114233
PEPMASS=376.961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=idoxuridine - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114233
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114233
SCANS=906
51.4842	48094.589844
55.765999	45711.011719
61.135899	50824.699219
77.169502	43465.769531
97.226196	45605.0
124.518097	50114.269531
125.811203	52853.128906
139.036301	228184.59375
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253.355392	49279.960938
260.913513	4724682.0
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278.923401	142085.90625
285.978302	44997.988281
362.144104	53912.769531
376.962189	289921.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114234
PEPMASS=376.961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=idoxuridine - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114234
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114234
SCANS=907
134.159805	7317.549805
139.036407	216400.09375
139.050003	21430.310547
144.058304	8190.339844
149.895905	25568.5
260.913696	15506710.0
260.947113	584253.8125
260.961487	414711.1875
261.91571	125630.601562
278.9245	410581.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114236
PEPMASS=376.961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=idoxuridine - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114236
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114236
SCANS=908
98.885399	5050.040039
98.939903	4137.660156
104.957901	7049.47998
105.918503	4547.009766
108.7752	4518.040039
123.166	5449.740234
139.036499	37622.140625
139.903107	7231.819824
139.916199	7017.310059
144.165298	6370.580078
152.846298	7558.339844
260.913605	2690938.0
260.946991	95426.75
260.961792	68209.859375
261.918213	19877.150391
272.127197	8100.870117
278.924194	79733.132812
308.59491	10060.110352
313.978394	12133.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114238
PEPMASS=293.65
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amikacin Sulphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O
INCHI=InChI=1S/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22?;;/m0../s1
INCHIAUX=FXKSEJFHKVNEFI-QQUUIRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114238
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114238
SCANS=909
52.680099	29106.439453
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60.044102	592790.375
60.047798	111278.398438
67.054298	42530.359375
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70.028702	56552.769531
70.064796	107937.601562
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73.033203	161453.703125
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85.028	503023.90625
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174.0952	86788.929688
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212.091705	90924.632812
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214.453201	33464.671875
215.103806	60029.101562
222.763107	34042.929688
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230.102798	86785.820312
241.118393	109554.601562
246.144897	659584.5
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248.132095	629314.3125
259.127991	40568.140625
261.126404	97024.953125
263.122894	31880.089844
264.155609	6767974.0
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287.337097	34775.070312
288.157013	80141.5625
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306.16629	1273457.0
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324.177094	339529.0
342.167389	40653.800781
407.21521	71336.429688
408.196014	52332.46875
425.225189	1701345.0
426.228912	273301.5
520.760681	34207.53125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114240
PEPMASS=294.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amikacin Sulphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O
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INCHIAUX=FXKSEJFHKVNEFI-QQUUIRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114240
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114240
SCANS=910
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456.145386	8976.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114243
PEPMASS=293.65
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amikacin Sulphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
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BEGIN IONS
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COLLISION_ENERGY=N/A
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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SPECTRUMID=CCMSLIB00006114245
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114245
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END IONS

BEGIN IONS
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PI=PI
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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PI=PI
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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449.2258	64135.679688
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486.248413	51855.109375
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521.257202	31018.039062
522.246094	21988.279297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114266
PEPMASS=293.65
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amikacin Sulphate - 30.0 eV [Unknown]+
PI=PI
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SPECTRUMID=CCMSLIB00006114266
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458.767303	1955476.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114267
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amikacin Sulphate - 30.0 eV [Unknown]+
PI=PI
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SPECTRUMID=CCMSLIB00006114267
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486.251312	147875.796875
503.236786	189061.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114269
PEPMASS=293.651
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amikacin Sulphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114269
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114269
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006114271
PEPMASS=294.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amikacin Sulphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=FXKSEJFHKVNEFI-QQUUIRGBSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114271
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114271
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006114273
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amikacin Sulphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=FXKSEJFHKVNEFI-QQUUIRGBSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006114273
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114273
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006114274
PEPMASS=294.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amikacin Sulphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=FXKSEJFHKVNEFI-QQUUIRGBSA-N
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006114274
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114274
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006114276
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
INCHIAUX=ISAKRJDGNUQOIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114276
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114276
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147.561401	106058.703125
188.238297	95267.0625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114277
PEPMASS=113.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uracil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
INCHIAUX=ISAKRJDGNUQOIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114277
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114277
SCANS=929
52.018299	136882.203125
53.001999	880636.875
53.0051	210472.796875
67.029099	216556.203125
67.0326	129497.296875
68.012802	1833135.0
68.017403	352909.40625
69.992302	159553.796875
70.028397	17319760.0
70.033302	2773330.0
70.035698	745504.375
76.097801	124762.101562
95.023697	2008065.0
96.007698	15062220.0
96.015404	1523823.0
96.018898	578673.625
113.034302	44472912.0
113.043999	3693245.0
113.048302	1500637.0
116.461502	117762.796875
140.632401	121516.796875
173.474594	234734.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114279
PEPMASS=113.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uracil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
INCHIAUX=ISAKRJDGNUQOIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114279
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114279
SCANS=930
50.555099	103917.101562
52.0182	163340.40625
53.001999	927579.875
53.0051	227813.0
54.733898	106347.203125
67.028999	199105.5
68.012802	1714464.0
68.017303	248251.703125
69.992699	124532.398438
70.023697	643312.125
70.028397	17303870.0
70.033302	2677718.0
70.035698	701984.875
95.023598	1829442.0
96.007698	15280870.0
96.015404	1510165.0
96.018898	487798.90625
103.7379	104068.796875
113.034302	42010500.0
113.043999	3351635.0
113.048203	1340183.0
176.412903	111343.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114281
PEPMASS=113.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uracil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
INCHIAUX=ISAKRJDGNUQOIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114281
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114281
SCANS=931
52.0182	170170.0
52.3451	106054.101562
53.001999	936980.0
53.005001	202487.203125
62.492599	93204.546875
63.8489	91062.226562
67.029099	178488.90625
67.032501	116470.398438
68.012802	1691033.0
68.017403	304177.09375
69.9925	114067.703125
70.023697	605691.3125
70.028397	17425080.0
70.033302	2839187.0
70.035698	818820.125
72.128899	102351.601562
73.938499	98887.453125
84.040298	110033.0
95.023598	1877666.0
96.007698	15711400.0
96.015404	1738209.0
96.018997	541945.8125
113.034302	46492648.0
113.044098	3986625.0
113.048302	1579667.0
164.267303	118631.703125
173.476593	434715.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114283
PEPMASS=113.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uracil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
INCHIAUX=ISAKRJDGNUQOIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114283
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114283
SCANS=932
53.001999	777567.125
67.029198	192560.90625
68.012703	1561999.0
68.017303	267689.3125
70.028397	15114130.0
70.033302	2316850.0
70.035599	579343.625
85.976898	107714.5
86.280998	132125.296875
95.023598	1578099.0
96.007599	13363880.0
96.015404	1401053.0
96.018997	419260.40625
113.034203	41755000.0
113.043999	3344284.0
113.048203	1334540.0
131.862396	160476.0
131.938004	147091.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114285
PEPMASS=118.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc[nH]2
INCHI=InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
INCHIAUX=SIKJAQJRHWYJAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114285
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114285
SCANS=933
51.022999	503061.5
59.2756	300148.59375
63.0228	1320343.0
65.033997	1232243.0
65.0383	28780840.0
65.042603	4962175.0
65.044899	1177237.0
70.380203	283384.59375
70.8535	275682.8125
75.006302	319093.90625
79.264801	322497.59375
87.946098	292728.0
89.0383	1330511.0
90.046097	3053201.0
91.046799	5796077.0
91.053902	163931696.0
91.060997	19062220.0
91.064301	5555825.0
91.1091	336823.8125
97.365303	294742.59375
109.065002	661080.5
117.056999	23432690.0
117.067398	2035186.0
118.064796	246460704.0
118.075203	19760890.0
118.079903	8206010.0
119.060699	648357.1875
156.101593	351598.5
173.498795	328383.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114287
PEPMASS=118.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc[nH]2
INCHI=InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
INCHIAUX=SIKJAQJRHWYJAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114287
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114287
SCANS=934
63.022701	1026572.0
63.026199	370987.90625
65.0383	29697270.0
65.042702	5098111.0
65.044899	1002502.0
71.694801	346936.3125
89.0383	1673845.0
90.046097	3138988.0
91.046799	5339368.0
91.053902	155122896.0
91.060997	18116800.0
91.064301	5506894.0
94.607697	334147.5
117.056999	21802650.0
117.067398	1705246.0
118.064796	241024496.0
118.075203	19289210.0
118.079903	8189810.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114288
PEPMASS=118.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc[nH]2
INCHI=InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
INCHIAUX=SIKJAQJRHWYJAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114288
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114288
SCANS=935
63.023102	786466.8125
65.0383	19465390.0
65.042702	3423636.0
65.945	437485.40625
82.608101	409691.90625
89.038803	687125.1875
90.046204	1537378.0
91.053902	126079800.0
91.060997	14404900.0
91.064301	4625883.0
117.056999	16023900.0
117.067497	1181677.0
118.064796	196592304.0
118.075203	15214380.0
118.079903	6444609.0
119.060799	453771.90625
207.776794	425201.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114290
PEPMASS=118.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc[nH]2
INCHI=InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
INCHIAUX=SIKJAQJRHWYJAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114290
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114290
SCANS=936
63.023201	940048.625
63.2612	483915.90625
65.0383	25128620.0
65.042702	4359812.0
87.450104	503245.1875
89.0382	1412700.0
90.046097	2940521.0
91.053902	146673104.0
91.060997	17030070.0
91.064301	5022288.0
109.065201	504305.6875
117.056999	19349160.0
117.067497	1740968.0
118.064796	219425696.0
118.075203	17549930.0
118.079903	7220998.0
119.060097	497464.8125
125.370598	427052.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114291
PEPMASS=118.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc[nH]2
INCHI=InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
INCHIAUX=SIKJAQJRHWYJAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114291
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114291
SCANS=937
63.022999	464851.59375
65.0383	12684330.0
65.042702	2033515.0
70.111099	328757.40625
89.038902	748897.0
90.046204	1274639.0
91.053902	81850720.0
91.060997	8777118.0
91.064301	2957484.0
117.056999	10607300.0
118.064903	123889600.0
118.075203	9077935.0
118.079803	3884472.0
166.498199	450784.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114293
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=6-OXOPURINE - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114293
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114293
SCANS=938
55.0289	19673640.0
55.0322	4404256.0
65.0131	1519299.0
65.016701	538998.1875
66.1726	567742.625
67.028801	6056394.0
67.033302	995361.375
70.253799	600522.125
77.013199	484188.1875
82.039703	15168950.0
82.0457	2192982.0
83.023598	1465734.0
88.909401	520011.3125
92.023903	7879810.0
93.008202	978164.875
94.039703	18793560.0
94.047096	1871403.0
95.442902	506029.0
109.051102	569812.875
110.034599	44662000.0
110.0439	3707273.0
110.047997	1661478.0
112.050102	2655959.0
119.034897	40229940.0
119.045303	3168058.0
128.044998	1706475.0
134.299194	529530.0
137.045593	261373792.0
137.058594	16453530.0
137.064102	8990188.0
138.029602	5152404.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114295
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=6-OXOPURINE - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114295
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114295
SCANS=939
55.0289	19531620.0
55.032299	3665014.0
65.013199	1754029.0
65.380096	396926.90625
67.028801	7170847.0
67.033302	1089135.0
82.039703	14690510.0
82.045799	1737041.0
83.023697	2141882.0
92.024002	7274480.0
93.008102	579757.375
94.003197	487514.5
94.039703	24277980.0
94.047203	2063495.0
94.050697	876540.5
110.034599	55819552.0
110.043999	4600720.0
110.048302	1933448.0
112.050301	3268003.0
119.035004	47925112.0
119.045502	3445008.0
128.045197	2002938.0
137.045593	297761088.0
137.058594	17147960.0
137.063995	10042490.0
138.029694	4477126.0
173.137604	541203.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114297
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=6-OXOPURINE - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114297
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114297
SCANS=940
55.0289	21356490.0
55.0322	4376702.0
58.6357	502718.8125
65.013199	2332532.0
67.028801	7063080.0
67.033203	1158029.0
68.013	582425.625
70.162399	517566.1875
80.557198	507616.40625
82.039597	14120590.0
82.0457	1685217.0
83.024101	1236328.0
92.024002	6997267.0
93.008598	1116431.0
94.039597	22166090.0
94.047096	2049749.0
105.236504	551324.0
110.0345	47962208.0
110.0439	3822977.0
110.047997	1612117.0
112.050102	3293961.0
119.034897	42156752.0
119.045502	2994906.0
128.045197	2206465.0
137.045593	314835712.0
137.058594	18249980.0
137.063995	10464080.0
138.029404	3923233.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114299
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=6-OXOPURINE - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114299
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114299
SCANS=941
53.7729	561077.1875
55.028801	17466570.0
55.0322	3380283.0
56.2286	518192.40625
58.904598	443326.40625
65.0131	1554869.0
67.028801	5447525.0
67.033203	886912.875
68.054802	533144.1875
71.0783	488913.40625
79.131599	424136.3125
82.039597	14777250.0
82.0457	1849290.0
83.023598	1454856.0
88.773003	489055.5
92.024002	7062926.0
93.008499	1003474.0
94.039597	19311780.0
94.047096	2106572.0
110.0345	49970180.0
110.0439	4031781.0
110.048203	2057959.0
112.050201	2977943.0
119.034897	45259980.0
119.045403	3282190.0
120.018997	647954.1875
128.044907	1603592.0
133.640396	506509.8125
137.045502	309785984.0
137.058502	18588000.0
137.063995	10854840.0
138.029404	5279353.0
143.3237	479017.8125
145.796997	527748.625
173.498306	582433.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114300
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=6-OXOPURINE - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114300
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114300
SCANS=942
55.0289	19856200.0
55.0322	4305144.0
65.0131	2263623.0
67.028801	6216095.0
67.033302	1325916.0
68.7799	666820.6875
80.662697	551053.8125
82.039597	13464070.0
82.0457	1959486.0
83.024002	1313393.0
90.291702	540545.875
90.958504	525060.3125
92.024002	8039112.0
93.0084	1183572.0
94.039597	17648250.0
94.047096	1801674.0
110.034599	41095272.0
110.043999	3651902.0
112.050102	3187476.0
119.034897	36328640.0
119.045303	2692982.0
128.046005	1300604.0
134.438797	593308.375
137.045593	280607104.0
137.058502	17191080.0
137.063995	9560359.0
138.029602	3707454.0
173.383408	547207.8125
173.477905	1040383.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114302
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=6-OXOPURINE - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114302
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114302
SCANS=943
52.018002	35162.859375
55.028801	10918270.0
56.012901	30154.830078
58.028702	25087.539062
65.0131	1111137.0
67.028801	3204500.0
68.012802	108263.703125
77.0131	183518.203125
82.039597	5840005.0
83.023598	643801.625
92.024002	3154955.0
93.002502	26870.189453
93.007896	476646.59375
94.039597	8850815.0
95.023697	83109.078125
95.035004	35057.730469
109.0504	87603.976562
110.0345	17601960.0
110.351303	25155.109375
112.050102	727670.8125
118.681099	29689.029297
119.034897	15895870.0
119.390701	30420.949219
120.018898	384233.90625
123.066399	44059.699219
128.045105	370528.8125
136.596405	54004.761719
136.608994	108349.703125
136.820999	51806.640625
136.839706	26651.349609
137.045303	74063184.0
137.246902	21601.25
137.274597	22464.560547
137.286697	36005.480469
137.483994	111607.703125
137.496994	47647.769531
138.029404	1041273.0
202.076996	617.169983
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114303
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=6-OXOPURINE - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114303
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114303
SCANS=944
52.0182	33877.210938
55.0289	10627280.0
56.0131	33197.671875
58.028801	31743.140625
65.013199	1061540.0
66.0214	31377.599609
66.739403	20246.970703
67.0289	3346669.0
68.012901	119062.898438
77.013199	175703.90625
79.028702	23676.75
82.039703	5902355.0
83.023804	537324.875
84.707802	22738.730469
92.024101	3107550.0
93.008102	453837.1875
94.039703	8340334.0
95.023804	59781.898438
95.035202	33167.03125
109.050697	66491.757812
110.034698	16821620.0
112.050301	745609.5
119.035103	15476690.0
120.019096	342770.90625
128.045395	401379.3125
136.038696	32147.929688
136.1689	24901.039062
136.601395	48203.550781
136.611694	28767.710938
137.045593	74909904.0
137.482193	26311.650391
137.493195	71504.023438
138.029602	973553.875
155.057404	27155.730469
202.077499	610.76001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114304
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=6-OXOPURINE - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114304
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114304
SCANS=945
52.552101	22533.029297
55.0289	10789930.0
55.033798	293099.0
56.013199	49292.949219
61.721699	22453.509766
65.013199	1121458.0
66.021301	33598.640625
67.0289	3226662.0
68.012901	111228.5
77.013298	233166.296875
82.039703	5584231.0
83.023697	571513.8125
92.024101	3242032.0
93.002602	28019.070312
93.008202	421934.8125
94.039703	8510855.0
95.023697	79143.726562
99.573196	24511.429688
109.050697	68322.34375
109.712997	25250.890625
110.034698	16712850.0
112.050301	685507.6875
118.682701	26156.660156
119.035103	15003020.0
120.019096	297593.09375
123.065598	55009.230469
128.045395	363461.59375
136.038406	41218.21875
136.174805	26020.939453
136.598694	68421.34375
136.611694	55330.691406
137.045593	73880768.0
137.481995	54873.351562
137.495193	80170.75
138.029602	1091634.0
155.056503	40902.320312
194.018005	26064.169922
195.314804	26663.560547
202.078293	677.309998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114306
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=6-OXOPURINE - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114306
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114306
SCANS=946
50.6455	22582.660156
52.017899	28308.439453
55.0289	11020610.0
56.012901	48754.5
65.013199	1186559.0
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67.0289	3378907.0
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77.013199	180609.296875
82.039703	5948054.0
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92.024101	3538347.0
93.002602	30969.230469
93.008102	455508.09375
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95.035301	56371.601562
109.050598	64989.628906
110.034698	17046890.0
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112.050301	742853.1875
119.035004	16016170.0
120.019096	323702.90625
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128.045395	395345.6875
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136.610794	53218.199219
137.045593	75112784.0
137.483002	55159.78125
137.495102	52897.320312
138.029495	1062333.0
155.0578	42443.25
173.735306	23864.710938
202.077698	805.27002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114308
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=6-OXOPURINE - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114308
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114308
SCANS=947
55.0289	9807924.0
56.012901	23511.140625
58.0285	24156.019531
61.338699	20054.560547
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68.016899	17646.189453
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82.039803	5240027.0
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93.008202	403006.5
94.039803	7737935.0
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95.035103	50045.070312
109.050499	50455.71875
110.034698	15922970.0
112.042	41335.621094
112.050301	715397.875
118.680496	23257.5
119.035103	14530670.0
120.019096	294240.1875
123.066498	36229.199219
128.045395	358051.09375
136.608093	85389.976562
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137.045593	67363456.0
137.279602	26237.429688
137.485397	86695.546875
138.029602	992843.625
152.101395	23718.150391
153.040298	24991.550781
202.078003	642.950012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114310
PEPMASS=137.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=6-OXOPURINE - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114310
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114310
SCANS=948
51.727299	18597.990234
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70.991203	15365.599609
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72.251999	16573.220703
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110.034698	204756.296875
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115.054604	19430.660156
119.035004	109999.0
128.045807	30332.890625
137.045593	139492.0
173.499603	32365.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114312
PEPMASS=147.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Coumarin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(=O)o2
INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114312
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114312
SCANS=949
50.015301	2419354.0
51.0228	8125433.0
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63.023102	3935212.0
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105.044296	109204200.0
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147.043793	1323068032.0
147.058197	74282032.0
147.064194	42319560.0
151.517197	2790859.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114313
PEPMASS=147.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Coumarin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(=O)o2
INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114313
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114313
SCANS=950
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147.064194	50197580.0
159.484497	3293347.0
199.9151	3815436.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114315
PEPMASS=147.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Coumarin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(=O)o2
INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114315
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114315
SCANS=951
51.0228	11247150.0
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102.045998	15475780.0
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103.062401	59494320.0
103.066299	19037050.0
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105.044296	130003104.0
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119.049103	6852235.0
120.689598	3279595.0
147.043701	1243145984.0
147.058304	76389048.0
147.064194	42693320.0
186.461105	4234588.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114317
PEPMASS=147.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Coumarin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(=O)o2
INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114317
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114317
SCANS=952
51.023102	8014719.0
57.025002	3157828.0
61.2995	3133018.0
63.0228	5107391.0
65.0383	128384096.0
65.042603	21634650.0
68.915901	3330548.0
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91.053902	671046720.0
91.060997	75375128.0
91.064301	22476060.0
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102.046204	11859400.0
103.053802	377292288.0
103.0625	34924688.0
103.066498	11755620.0
105.044403	103059200.0
105.053299	9568321.0
147.043793	888943104.0
147.058197	51071860.0
147.064194	27042160.0
165.700394	3296245.0
191.199905	3354597.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114318
PEPMASS=147.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Coumarin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(=O)o2
INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114318
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114318
SCANS=953
51.022999	5786090.0
61.332401	2860000.0
62.213902	2788724.0
63.023102	4490553.0
65.0383	106853400.0
65.042702	17939820.0
68.507896	3162977.0
75.023102	3206951.0
77.038597	8127453.0
91.053902	559875392.0
91.060997	61722248.0
91.064301	20368990.0
94.041397	3773485.0
95.048798	81371136.0
95.056198	8110786.0
102.046097	14720670.0
103.053902	338620896.0
103.0625	30024110.0
103.066101	11686960.0
105.044403	77919640.0
144.304794	3062452.0
147.043793	801604288.0
147.058304	45202100.0
147.064194	24446780.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114320
PEPMASS=147.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Coumarin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(=O)o2
INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114320
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114320
SCANS=954
50.0154	29274.359375
51.023201	33506.109375
62.364399	23340.089844
66.020599	30486.349609
77.038902	47981.121094
91.053902	330043.90625
91.060898	63694.050781
98.691902	24866.039062
102.046501	31642.0
103.053902	17660620.0
103.062401	1620571.0
103.0662	566134.125
104.656197	26187.730469
104.696404	26233.509766
117.121002	28122.150391
119.0485	115199.101562
147.043793	1934259.0
147.327896	29408.910156
148.048096	36955.320312
173.496902	131003.796875
178.304703	27439.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114322
PEPMASS=147.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Coumarin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(=O)o2
INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114322
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114322
SCANS=955
50.458698	723890.875
60.365501	681780.375
91.054001	2336655.0
103.053902	136327504.0
103.0625	13873530.0
103.066399	4013533.0
147.043701	12520480.0
187.9366	773495.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114324
PEPMASS=147.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Coumarin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(=O)o2
INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114324
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114324
SCANS=956
56.434799	3064934.0
78.581398	2568570.0
87.1549	2386656.0
89.495598	2578941.0
94.673599	3096731.0
103.053902	167901696.0
103.0625	14757600.0
116.2397	3007839.0
137.279205	2478890.0
147.044006	22172970.0
182.365799	2626505.0
191.402405	2663434.0
195.763596	3324135.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114326
PEPMASS=147.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Coumarin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(=O)o2
INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114326
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114326
SCANS=957
54.3022	3595174.0
92.811302	3677231.0
103.053902	119484000.0
103.0625	11690920.0
113.8022	3250276.0
147.0439	12956590.0
189.952805	3092667.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114327
PEPMASS=147.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Coumarin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(=O)o2
INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114327
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114327
SCANS=958
59.772202	1942589.0
71.970398	2329679.0
74.344597	2117723.0
74.531197	2306230.0
103.053902	58135900.0
103.062302	4579226.0
147.043701	6327002.0
173.478302	4539900.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114329
PEPMASS=174.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114329
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114329
SCANS=959
55.0541	372528.09375
60.044399	609445.375
64.098099	397426.8125
65.897202	375067.3125
66.841797	369641.40625
69.069603	1534535.0
69.073601	676706.5
72.044403	640292.875
86.089699	10005560.0
86.096199	309986496.0
86.102798	38721000.0
86.105904	10548480.0
102.823196	352894.0
128.106796	69187744.0
128.118607	4916245.0
128.123901	1982105.0
132.101807	89731448.0
132.114105	5785250.0
132.119293	2805692.0
156.101807	2151307.0
174.112595	1072761.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114331
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114331
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114331
SCANS=960
55.938099	841471.625
56.3242	831571.125
60.044399	1017763.0
69.069801	1915898.0
69.959297	956685.0
72.044403	1075275.0
86.0896	12151130.0
86.0961	388984000.0
86.102699	46433352.0
86.105797	14116350.0
128.106705	90148384.0
128.1185	5827809.0
128.123596	3077621.0
132.101593	122164400.0
132.113907	8118911.0
132.119003	3837602.0
156.102005	3043168.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114333
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114333
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114333
SCANS=961
52.402802	1005524.0
57.564301	1153593.0
60.0443	1131775.0
67.301201	967230.375
69.069901	2089111.0
86.089798	10773250.0
86.0961	334070304.0
86.102699	41058520.0
86.105904	11333840.0
128.106796	79229024.0
128.118393	5333691.0
129.153793	1108820.0
129.244293	1166863.0
132.101807	104303696.0
132.113998	6494193.0
132.119507	3652521.0
148.957596	964405.625
156.102005	3381558.0
163.513	1515726.0
173.496902	1818577.0
196.937393	1038861.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114334
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114334
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114334
SCANS=962
60.0443	1202707.0
66.059601	824150.1875
69.069603	1202273.0
72.044197	1143932.0
86.0896	7578148.0
86.0961	233345104.0
86.102699	29713190.0
86.105797	7366355.0
128.106705	54129912.0
128.118393	4047021.0
132.101593	66970900.0
132.113907	4909551.0
156.102997	2039650.0
173.496597	2084777.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114336
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114336
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114336
SCANS=963
52.640598	704519.625
57.990601	927745.0
61.7108	784076.375
79.654404	706733.8125
82.7509	758680.5
82.932297	696491.3125
86.0896	5081915.0
86.0961	156117296.0
86.102699	19597660.0
86.105797	5222594.0
116.764297	716208.8125
123.253899	726392.625
128.106796	39990200.0
128.118393	2954666.0
132.1017	46427520.0
132.113998	3185030.0
156.102005	1451979.0
173.476593	1752496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114337
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-leucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114337
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114337
SCANS=964
64.2444	485006.3125
71.076302	444682.5
82.044403	500041.8125
86.0961	32843370.0
86.102699	4219823.0
128.106705	187433696.0
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128.123795	5990984.0
132.1017	77448384.0
132.114105	5327119.0
132.119095	2199448.0
132.503693	479040.09375
136.699707	558705.3125
156.101807	265337904.0
156.117706	13945210.0
156.123993	9174561.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114338
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-leucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114338
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114338
SCANS=965
86.0961	21174770.0
86.1026	2058499.0
88.017097	1169102.0
116.6343	942536.625
123.783699	1164439.0
128.106705	133533200.0
128.1185	9205995.0
128.123703	3837101.0
132.101593	49994780.0
132.113998	3736548.0
156.1017	189290704.0
156.117706	9255974.0
156.1241	6236592.0
158.464996	1148828.0
163.556595	1289655.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114339
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-leucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114339
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114339
SCANS=966
54.186901	528528.375
64.341202	597962.125
86.096199	6302106.0
96.939796	582072.6875
98.311501	676547.125
112.126503	565852.8125
113.008202	653426.875
128.106705	36744848.0
128.118393	2610868.0
132.1017	14325740.0
156.1017	51222820.0
156.117798	2144968.0
171.179794	643878.8125
181.3172	687603.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114340
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114340
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114340
SCANS=967
60.044201	30593.589844
61.3909	8150.089844
69.069702	60683.949219
72.043999	19965.119141
85.873802	8927.5
85.878403	10861.110352
85.987099	14639.969727
86.096199	9329370.0
86.315102	12698.120117
86.319901	11257.009766
101.184402	9668.830078
105.621498	8664.959961
120.088898	7754.740234
120.5933	8462.070312
128.106995	981421.375
132.101898	1775202.0
156.101898	26453.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114342
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114342
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114342
SCANS=968
56.043201	8086.419922
60.044102	28240.730469
69.069603	42716.339844
71.089798	7977.080078
72.0438	10946.719727
73.028503	8349.44043
80.629303	7020.02002
85.985802	9475.269531
86.0961	7738718.0
93.511703	8373.009766
98.766602	7951.709961
107.837601	8298.30957
108.753998	8971.110352
128.106705	721449.8125
132.101593	1268571.0
156.102005	9925.209961
173.514099	10359.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114343
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114343
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114343
SCANS=969
51.2005	8232.910156
55.054199	14527.139648
60.044201	28852.179688
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69.069603	46115.558594
72.0439	22029.029297
86.0961	8807895.0
86.213203	13293.219727
128.106796	947552.125
132.101807	1595043.0
142.343094	9173.839844
156.101196	13367.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114345
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114345
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114345
SCANS=970
55.054001	7772.140137
60.044102	28258.759766
69.069504	34122.070312
85.9888	29070.439453
86.0961	7020534.0
86.2005	18720.359375
86.206299	11827.169922
86.314499	9766.330078
86.32	10520.919922
128.106705	701408.875
132.101593	1201743.0
146.241699	8365.719727
156.101807	23142.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114346
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114346
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114346
SCANS=971
52.5327	8241.419922
60.044201	31693.439453
69.069603	41472.390625
70.4813	8157.22998
72.044098	15244.660156
86.0961	6507098.0
86.314201	10490.200195
106.276802	8177.399902
113.987099	9220.240234
120.584396	7952.669922
122.065201	8315.679688
128.106796	688532.125
132.1017	1144499.0
156.102097	20306.380859
173.518097	9592.129883
174.111496	11710.400391
188.424393	8359.389648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114348
PEPMASS=281.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imipramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114348
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114348
SCANS=972
58.064899	505535104.0
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235.433197	4625363.0
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281.201813	275131296.0
288.177399	5331865.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114349
PEPMASS=281.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imipramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114349
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114349
SCANS=973
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236.143402	27615130.0
281.201813	263567504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114351
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imipramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114351
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114351
SCANS=974
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236.144196	17557430.0
281.201691	290654784.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114353
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imipramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114353
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114353
SCANS=975
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281.201813	300698816.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114354
PEPMASS=281.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imipramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114354
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114354
SCANS=976
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281.201599	273230912.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114356
PEPMASS=281.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imipramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006114356
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114356
SCANS=977
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125.112198	3281027.0
236.1436	29043140.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114357
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imipramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006114357
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114357
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006114359
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imipramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114359
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114359
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236.143906	27209290.0
243.073807	4162911.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114360
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imipramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N
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SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114360
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114360
SCANS=980
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183.499298	3344756.0
236.1436	26637720.0
251.806107	3584389.0
267.170013	3531344.0
284.515289	3603518.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114362
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imipramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114362
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114362
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236.143295	21124680.0
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SPECTRUMID=CCMSLIB00006114365
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BEGIN IONS
TITLE=CCMSLIB00006114367
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MSLEVEL=2
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FILENAME=spectra_from_json.mgf
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PI=PI
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SPECTRUMID=CCMSLIB00006114367
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281.201385	19571620.0
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BEGIN IONS
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FILENAME=spectra_from_json.mgf
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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BEGIN IONS
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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SPECTRUMID=CCMSLIB00006114370
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BEGIN IONS
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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PI=PI
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INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006114372
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241.279907	2955689.0
264.74231	3115764.0
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imipramine - 30.0 eV [M+H]+
PI=PI
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INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006114374
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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SPECTRUMID=CCMSLIB00006114376
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SCANS=989
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284.302002	2546951.0
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BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=PI
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SPECTRUMID=CCMSLIB00006114377
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BEGIN IONS
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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SPECTRUMID=CCMSLIB00006114378
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208.112	2934168.0
223.043594	2901081.0
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285.834991	3364623.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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SPECTRUMID=CCMSLIB00006114379
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SPECTRUMID=CCMSLIB00006114380
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FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00006114382
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338.13089	4460224.0
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END IONS

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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 40.0 eV [M+H]+
PI=PI
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INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00006114384
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114384
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173.472397	8319165.0
191.117798	2010528000.0
191.139496	71047504.0
191.148697	56145680.0
192.120895	19336070.0
315.36969	4018055.0
323.0737	4149391.0
332.821106	4318253.0
337.052185	4379812.0
411.220306	667448576.0
412.223114	20557300.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114385
PEPMASS=411.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114385
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114385
SCANS=996
55.221802	4464287.0
66.684799	4008125.0
67.058098	3881514.0
69.033203	12130920.0
82.065002	14626210.0
103.9049	3977429.0
110.059799	42489280.0
117.982201	5089190.0
131.061096	4045051.0
148.112503	4668889.0
163.087494	7936585.0
163.123398	9912647.0
163.229294	4735978.0
173.501694	10097030.0
191.117798	1515579008.0
191.139404	53272408.0
191.148697	43305880.0
192.121094	13091000.0
404.901703	4516738.0
411.220306	429133312.0
412.223907	5139762.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114387
PEPMASS=411.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114387
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114387
SCANS=997
120.081299	229594.203125
131.0616	137686.296875
132.080505	277113.6875
148.112106	1193284.0
150.079102	247940.203125
163.086594	1643337.0
163.122894	2598781.0
176.094406	293024.09375
189.103897	319734.6875
191.117996	692619776.0
191.139404	36375712.0
191.148102	23740240.0
191.909698	137376.796875
192.122101	301529.59375
215.259598	229437.203125
281.124115	181808.59375
281.193207	600366.8125
411.221008	60422500.0
412.223999	7634652.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114388
PEPMASS=411.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114388
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114388
SCANS=998
163.087006	4424573.0
163.123901	5969328.0
166.775803	2545905.0
173.500198	9837746.0
191.117996	1642322048.0
191.139297	94720960.0
191.148193	53888800.0
192.121002	14330200.0
193.484695	3130027.0
257.928192	2679698.0
270.225311	2738857.0
411.220795	29173820.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114390
PEPMASS=411.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114390
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114390
SCANS=999
138.436096	3907033.0
163.085098	4205975.0
163.120407	4810473.0
167.687897	3625056.0
191.115097	1578876032.0
191.136307	86458768.0
191.145294	56693500.0
192.117798	13107170.0
202.0746	4087.169922
411.214111	12143290.0
420.829102	4489840.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114391
PEPMASS=411.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114391
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114391
SCANS=1000
123.159897	2070205.0
126.479698	2138557.0
146.209198	2503987.0
160.249893	2863636.0
163.085098	3132250.0
163.120499	2971117.0
183.241196	3137241.0
191.115097	1077923968.0
191.136505	59734840.0
191.145294	34125520.0
192.118103	14777190.0
202.074707	3836.02002
205.509598	2959485.0
229.835205	2683875.0
249.052994	3285854.0
291.122803	3753330.0
411.214508	9384132.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114393
PEPMASS=411.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114393
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114393
SCANS=1001
113.0215	1748312.0
121.029099	1807776.0
127.725998	1695035.0
146.202606	1976399.0
163.087494	2666056.0
163.122894	2876400.0
191.117905	919693120.0
191.139206	55590872.0
191.148193	30162260.0
191.998795	2063596.0
192.121002	26582410.0
404.04071	1916983.0
411.22171	11591290.0
412.2258	2902833.0
421.128998	2274642.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114395
PEPMASS=411.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114395
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114395
SCANS=1002
65.213097	1500826.0
67.053802	1986481.0
68.048897	1613058.0
69.032997	10799230.0
82.064697	8497388.0
100.371399	1323602.0
101.344498	1526214.0
110.059502	25039240.0
119.236	1570983.0
127.4198	1603007.0
148.111893	3093264.0
163.086594	3301397.0
163.122406	3830470.0
177.796997	1706570.0
186.927307	1407030.0
191.117493	779616704.0
191.856705	1573278.0
411.219086	7033218.0
413.731506	2719854.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114396
PEPMASS=411.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114396
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114396
SCANS=1003
67.053902	2001367.0
69.033096	14585810.0
82.064598	13164650.0
110.059502	37981728.0
125.150002	1763029.0
148.111496	5128152.0
150.0784	1827821.0
163.086197	3339705.0
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173.516205	4196984.0
191.117493	718291520.0
248.548004	1675280.0
411.218597	4491699.0
413.701691	2607461.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114398
PEPMASS=411.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114398
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114398
SCANS=1004
67.053902	2754004.0
68.0495	2425848.0
69.033302	16056750.0
78.047302	1682940.0
78.922401	1684636.0
82.065002	16553000.0
93.777298	1635360.0
110.059799	36439472.0
125.225899	1655409.0
130.243393	1927218.0
148.112	4872243.0
163.087006	3523679.0
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191.117706	927977088.0
192.121704	2492290.0
301.782593	1775042.0
411.218292	13325400.0
413.720795	2258605.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114399
PEPMASS=411.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114399
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114399
SCANS=1005
54.224098	2117882.0
67.054001	2511850.0
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91.851997	1931926.0
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110.0597	39103940.0
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313.999115	2012401.0
364.060913	2019409.0
389.783905	1972713.0
411.219513	15963870.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114401
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114401
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114401
SCANS=1006
52.102901	1850360.0
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68.049004	2907338.0
69.033096	13928230.0
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163.122803	5944547.0
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270.952209	2171175.0
336.557709	2190025.0
401.095215	1889333.0
411.220001	7724671.0
413.895996	2313753.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114403
PEPMASS=411.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114403
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114403
SCANS=1007
117.3368	1045404.0
148.112701	1189463.0
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168.705307	1189432.0
181.533707	1255178.0
191.117798	733747968.0
193.246597	1302836.0
397.419708	2009117.0
411.2211	18763580.0
420.111115	2072622.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114404
PEPMASS=411.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114404
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114404
SCANS=1008
163.086197	2128043.0
163.123306	4321195.0
173.515396	3450342.0
191.117706	956078272.0
205.925095	1781704.0
215.834305	1790663.0
254.031494	1533725.0
294.244385	1692758.0
411.221497	22059630.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114406
PEPMASS=411.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114406
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114406
SCANS=1009
119.414803	1383554.0
163.123306	2149908.0
189.841904	1752864.0
191.117905	880060288.0
192.121094	1857453.0
411.220398	22708970.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114407
PEPMASS=411.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114407
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114407
SCANS=1010
112.410599	1197258.0
126.401604	1454211.0
139.211807	1467538.0
148.112106	1700402.0
156.212204	1853715.0
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306.761597	1818653.0
315.500397	2028691.0
333.35611	2058575.0
411.221497	35849040.0
411.276306	2280866.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114409
PEPMASS=411.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Risperidone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114409
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114409
SCANS=1011
160.280106	1770337.0
163.085907	2551318.0
163.123093	3709032.0
173.356598	2293409.0
181.633499	1847586.0
191.117798	1154734976.0
220.083694	1813120.0
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240.666504	2236358.0
241.589905	1927885.0
245.229904	2039703.0
257.938599	2329896.0
411.220703	25789040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114410
PEPMASS=245.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Brassylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114410
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114410
SCANS=1012
53.038399	53729.019531
53.041401	17055.970703
55.017601	143998.796875
55.021	28195.869141
55.050701	121168.296875
55.053902	3097240.0
55.057301	713022.375
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57.033199	144205.203125
57.036701	30226.080078
57.069599	822711.875
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59.048801	125637.898438
59.052601	26512.990234
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67.060699	41412.648438
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73.0644	192455.296875
73.069397	31087.060547
77.0383	36754.699219
79.053802	976559.5
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79.062401	35258.480469
81.069397	2037871.0
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81.0783	77986.171875
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83.055	31260.390625
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87.043602	28151.419922
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139.111404	327640.3125
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146.205002	14143.490234
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147.116394	183134.59375
149.095596	33906.878906
149.132095	275285.40625
149.146393	12573.709961
153.090698	26734.630859
157.121994	58678.449219
157.158798	16869.990234
161.133194	19559.900391
163.147797	3744244.0
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164.152802	15888.650391
165.127304	13846.620117
167.106796	18208.279297
171.117905	14474.679688
173.132202	1473499.0
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181.158295	2323721.0
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181.186005	67502.03125
191.1427	371203.59375
199.169006	166536.203125
209.153397	464262.59375
222.083496	9516.650391
227.1642	246351.40625
245.174606	3589840.0
246.179306	15659.719727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114412
PEPMASS=245.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Brassylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114412
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114412
SCANS=1013
53.038399	56607.050781
55.017601	157144.5
55.021	31287.089844
55.0508	121251.398438
55.054001	3153640.0
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55.0592	123032.398438
57.033298	155643.40625
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57.069599	907584.875
57.0732	180548.40625
57.075001	33682.769531
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59.0527	26656.619141
65.038498	27602.210938
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191.143005	388071.0
199.169205	183027.90625
208.011093	9217.5
209.153793	469127.59375
227.164505	294143.3125
245.175003	3835364.0
246.178802	24952.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114413
PEPMASS=245.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Brassylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114413
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114413
SCANS=1014
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131.085403	604574.125
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133.100906	37472.871094
135.080307	50180.140625
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135.1297	21163.259766
137.132294	72925.429688
139.111603	317493.6875
139.125	15820.900391
139.147903	149191.5
141.091599	12119.410156
143.106598	139332.296875
145.100998	104463.101562
146.218506	19084.929688
147.116699	185752.203125
149.096298	24578.720703
149.132294	259861.40625
149.146896	13518.080078
153.090698	25780.970703
153.163605	9846.700195
157.122299	66713.460938
157.159103	16351.360352
161.134201	12935.910156
163.148102	3733002.0
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163.171799	120076.898438
164.152405	16226.669922
165.486603	8769.19043
167.107697	16949.599609
171.117203	10339.469727
173.132507	1477785.0
173.150604	68925.976562
173.158493	46913.019531
174.136505	10715.379883
181.158707	2222419.0
181.177994	102916.898438
181.186203	63179.789062
191.143005	345579.3125
191.164093	16032.820312
199.169205	162466.0
209.153793	431133.5
227.164597	258557.0
245.175003	3396665.0
246.180298	15344.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114415
PEPMASS=245.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Brassylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114415
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114415
SCANS=1015
53.038399	54206.128906
55.017601	150447.40625
55.021	29856.599609
55.0508	117709.898438
55.054001	3045982.0
55.0574	612396.125
55.059101	120544.601562
57.033199	135275.59375
57.036701	22992.849609
57.069599	783345.875
57.0732	151430.90625
57.075001	34517.449219
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65.0383	25472.949219
65.041801	10609.480469
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67.058502	159799.203125
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71.048897	180855.203125
71.053596	23215.720703
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71.090103	44595.128906
73.0644	153693.203125
73.069504	21367.359375
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79.053902	897035.125
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80.061798	9321.490234
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81.0783	71888.757812
83.048798	256410.5
83.055099	27928.369141
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83.0914	251487.09375
83.094299	74766.078125
85.0644	228491.5
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113.060303	19560.609375
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115.054802	10811.55957
115.075104	199374.0
115.084999	14586.240234
115.111504	57041.808594
116.0625	17342.990234
117.069603	86741.8125
119.060204	28835.019531
119.085197	77264.773438
121.1008	994849.125
121.111603	72023.726562
121.116402	31188.359375
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123.116501	234191.5
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125.095802	630626.625
125.107002	41327.109375
127.075104	66765.40625
127.111504	12256.389648
129.070801	10238.759766
129.090698	165734.796875
131.085297	526305.375
131.097504	33828.320312
133.100693	51764.160156
135.0802	29297.140625
135.116592	244571.09375
135.129196	15231.830078
137.132095	71597.367188
139.111496	299431.90625
139.147797	127857.101562
141.0914	9507.870117
143.106506	120232.796875
145.1008	96255.953125
146.195908	12308.349609
146.206207	14641.759766
146.226196	16580.369141
147.116592	156371.296875
149.095596	25208.560547
149.132294	222186.703125
149.1465	10397.419922
151.649307	8150.740234
153.090897	29618.849609
157.121994	43855.820312
157.1586	33387.46875
161.132996	9835.700195
163.147995	3130893.0
163.164597	146083.296875
163.171707	97896.0625
167.107895	10741.370117
171.116394	12735.219727
173.132401	1262534.0
173.150299	53010.800781
173.158493	46754.519531
181.1586	1903958.0
181.177902	81413.15625
181.186005	58219.820312
182.162201	14255.330078
191.142899	298390.90625
191.164093	12847.549805
199.169205	160295.59375
209.153595	382894.3125
227.164398	194166.0
245.174805	2973638.0
245.219894	73816.226562
246.179504	15695.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114416
PEPMASS=245.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Brassylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114416
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114416
SCANS=1016
53.038399	32004.560547
55.0177	124842.398438
55.021099	23478.429688
55.0508	90112.703125
55.054001	2381865.0
55.057499	501851.40625
55.0592	91005.882812
57.033298	103286.898438
57.0368	22830.740234
57.069698	600415.125
57.073299	119844.601562
59.048901	95456.632812
59.0527	22226.380859
65.038696	19614.539062
67.054001	785287.3125
67.058502	123013.101562
67.060799	35932.570312
69.033203	48230.488281
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71.048897	153762.59375
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73.064598	137621.90625
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83.049004	198670.40625
83.055	19142.160156
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191.143204	288872.3125
199.169403	136438.90625
209.1539	342258.40625
210.774597	9391.730469
227.164993	173938.703125
245.175201	2816055.0
245.220001	71733.773438
246.178101	9748.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114418
PEPMASS=127.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)cco1)O
INCHI=InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
INCHIAUX=XPCTZQVDEJYUGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114418
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114418
SCANS=1017
51.0228	6352966.0
53.038399	117730496.0
53.0415	24474490.0
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55.017601	33086720.0
55.020901	5762472.0
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81.033096	23965370.0
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97.028397	3933575.0
109.028099	91515376.0
109.0373	7257711.0
112.453102	2046047.0
126.031303	4841258.0
127.038597	1978656000.0
127.050301	128405296.0
127.055099	64766368.0
148.175507	2063853.0
158.061905	2704505.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114420
PEPMASS=127.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)cco1)O
INCHI=InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
INCHIAUX=XPCTZQVDEJYUGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114420
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114420
SCANS=1018
51.0229	8004084.0
51.025299	2993335.0
53.0383	129306704.0
53.0415	28210550.0
55.017601	35363500.0
55.021	6256144.0
55.022202	2702514.0
67.017601	10714430.0
68.996696	18612270.0
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109.028099	93045344.0
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125.022903	4121148.0
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127.050301	139334704.0
127.055099	74243104.0
170.689896	3131062.0
192.500595	3140882.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114421
PEPMASS=127.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)cco1)O
INCHI=InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
INCHIAUX=XPCTZQVDEJYUGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114421
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114421
SCANS=1019
51.022999	5755109.0
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127.0504	120106496.0
127.055298	56575952.0
167.785095	3099014.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114423
PEPMASS=127.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)cco1)O
INCHI=InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
INCHIAUX=XPCTZQVDEJYUGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114423
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114423
SCANS=1020
51.022999	5212538.0
53.038399	100526400.0
53.041599	22682880.0
55.017601	28798990.0
67.017601	10667270.0
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70.054901	2833784.0
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81.033203	21786410.0
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97.028198	3655421.0
109.028099	75415768.0
109.037201	6593734.0
127.038696	1633400064.0
127.0504	106986096.0
127.055199	54246340.0
191.180496	3318618.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114424
PEPMASS=127.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)cco1)O
INCHI=InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
INCHIAUX=XPCTZQVDEJYUGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114424
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114424
SCANS=1021
51.0229	4388351.0
53.038399	72159696.0
53.041599	15993260.0
55.017601	20771710.0
67.017601	6475805.0
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71.012398	7070797.0
71.016502	2812256.0
81.033096	16454120.0
83.012802	2815961.0
97.028099	2974153.0
109.028	63626300.0
109.037003	5315891.0
110.456703	2145930.0
125.022102	2772002.0
126.030998	3946075.0
127.038597	1134123008.0
127.050301	71449936.0
127.055099	38832520.0
161.295303	2589802.0
173.218201	2892679.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114426
PEPMASS=127.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)cco1)O
INCHI=InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
INCHIAUX=XPCTZQVDEJYUGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114426
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114426
SCANS=1022
51.0229	96974.953125
53.038399	2485924.0
54.9981	48278.320312
55.017601	734830.8125
59.242599	52604.679688
67.017601	220299.796875
68.996803	228895.0
71.012398	265199.09375
81.033203	360710.09375
83.012802	54823.820312
97.027603	83072.617188
109.028099	1382883.0
126.031097	72421.5
127.038696	26478330.0
128.861801	55277.269531
162.475601	55635.558594
173.5168	129244.601562
174.7314	50784.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114427
PEPMASS=127.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)cco1)O
INCHI=InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
INCHIAUX=XPCTZQVDEJYUGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114427
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114427
SCANS=1023
51.0229	104707.398438
53.038399	2751334.0
55.0177	715360.8125
62.6973	47340.890625
67.017601	250636.5
68.996902	243326.0
71.012497	286238.0
81.029297	47565.859375
81.033203	457723.3125
83.012497	65587.210938
97.028	124319.101562
109.020203	100800.0
109.028198	1660715.0
115.229202	50083.300781
126.031197	64116.550781
126.648102	51818.929688
127.038803	28804550.0
168.064407	54469.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114429
PEPMASS=127.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)cco1)O
INCHI=InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
INCHIAUX=XPCTZQVDEJYUGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114429
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114429
SCANS=1024
51.0228	78776.171875
53.038399	2493440.0
55.0177	790371.0
57.211201	51784.039062
60.2868	53813.371094
63.732201	57501.660156
67.017502	172264.703125
67.344803	57318.25
68.996803	265699.90625
71.012497	269750.59375
72.785698	74336.59375
73.302597	68218.5625
81.033203	375995.09375
81.381302	63064.089844
83.012299	71443.570312
109.028099	1558158.0
126.0317	78478.15625
127.038696	29340020.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114430
PEPMASS=127.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)cco1)O
INCHI=InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
INCHIAUX=XPCTZQVDEJYUGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114430
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114430
SCANS=1025
50.386002	47148.230469
51.0228	84016.65625
53.0383	2333853.0
55.017601	670592.5
60.044102	48586.359375
67.017502	200651.703125
68.996696	229135.703125
71.012299	206424.203125
78.938202	56433.898438
81.032997	396044.3125
83.012604	60041.808594
84.420403	52626.710938
97.028099	74272.40625
109.028099	1442630.0
116.231697	58160.519531
125.022202	58874.050781
126.030296	87101.632812
127.038597	27462420.0
136.285904	51656.800781
173.497299	118498.101562
190.609406	56956.199219
192.993607	54452.621094
193.590607	62733.351562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114432
PEPMASS=127.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(=O)cco1)O
INCHI=InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
INCHIAUX=XPCTZQVDEJYUGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114432
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114432
SCANS=1026
51.022598	72980.8125
52.670399	46857.980469
53.001801	48845.011719
53.038399	2323745.0
55.0177	712748.125
67.017601	229864.703125
68.996696	247655.09375
71.012299	212479.40625
76.633202	53199.488281
77.93	53298.210938
81.033096	400117.6875
83.011902	108823.796875
97.028503	76464.453125
109.014297	51772.679688
109.028099	1398481.0
127.038597	25464540.0
199.365799	54177.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114433
PEPMASS=145.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1723581 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C=C/CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114433
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114433
SCANS=1027
51.0228	12074.990234
51.378201	8312.69043
53.0131	28449.589844
53.0383	465233.3125
53.0415	101519.203125
55.017601	21972.410156
55.053902	186123.203125
55.057301	39357.480469
56.972801	11779.25
57.0298	703187.875
57.033199	18378610.0
57.0368	3733783.0
57.038601	691120.6875
57.061199	27466.710938
71.048798	782304.625
71.053703	120638.101562
71.056099	26258.949219
75.025703	53040.808594
76.025497	18286.369141
81.033096	581327.6875
81.0392	76595.226562
85.028	604615.0
85.0345	71368.421875
92.052399	24498.800781
93.036301	47639.839844
93.052002	24464.259766
94.035599	16564.939453
98.757103	12133.700195
99.043602	21988960.0
99.051697	2203198.0
99.055298	726147.625
109.028503	21740.339844
124.263199	11927.519531
127.038597	105260.703125
145.049194	145962.09375
145.067993	24230.339844
145.085205	79840.578125
148.039093	16458.390625
170.096603	11091.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114435
PEPMASS=145.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1723581 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C=C/CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114435
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114435
SCANS=1028
53.013302	29603.900391
53.038502	404820.40625
53.041698	95600.226562
53.043499	13711.780273
55.018002	17152.789062
55.0541	154295.5
55.057499	36707.410156
57.029999	574620.5
57.033298	15453730.0
57.0369	3503358.0
57.038799	639470.125
71.048897	666917.375
71.053902	111673.898438
71.056198	33268.789062
75.025902	67415.0625
76.025497	22234.029297
81.033302	496222.90625
81.039398	70070.84375
85.028198	517951.59375
85.034698	70635.601562
92.052399	32487.519531
93.036499	71918.59375
93.052101	34478.910156
94.035896	19224.800781
99.035698	567150.8125
99.0439	18306700.0
99.052002	2052894.0
99.055702	635424.3125
109.029198	18574.789062
127.038902	79131.3125
145.049606	127272.398438
145.070801	17608.990234
145.085403	80945.273438
146.205994	17121.839844
148.039307	18520.939453
170.096893	14637.740234
173.480606	16780.470703
197.517303	10012.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114436
PEPMASS=145.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1723581 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C=C/CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114436
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114436
SCANS=1029
53.013199	26252.939453
53.0383	337660.5
53.0415	71410.226562
55.0177	9952.400391
55.053902	148935.0
55.057301	27657.109375
57.0298	498574.3125
57.033199	13090900.0
57.0368	2549654.0
57.038601	497076.5
71.048798	560972.875
71.053802	83474.398438
75.025703	62108.25
76.025299	23515.900391
76.0298	10539.330078
78.283699	9200.080078
81.033096	408781.8125
81.039101	45470.398438
84.959396	10605.320312
85.028	442848.0
85.0345	50678.070312
92.052399	24013.609375
93.036301	85376.296875
93.051697	35656.808594
94.035698	30966.970703
99.043701	14877320.0
99.051697	1430770.0
99.055298	495220.8125
109.028099	24210.359375
127.038696	73933.242188
127.076897	10127.410156
145.049301	107248.898438
145.064102	17845.380859
145.069305	19638.349609
145.085098	121706.203125
148.039093	15890.259766
170.095505	9622.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114438
PEPMASS=145.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1723581 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C=C/CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114438
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114438
SCANS=1030
53.0135	14934.990234
53.038399	183581.0
53.041599	34725.839844
55.017799	9214.719727
55.054001	62305.929688
56.964901	16559.75
57.0298	269482.1875
57.033199	6879420.0
57.0368	1388443.0
57.0387	254348.796875
70.017097	7700.22998
71.048798	313437.90625
71.053802	50011.851562
75.025703	93750.9375
76.025299	30488.689453
76.029701	13068.5
81.033203	214814.59375
81.039101	25016.990234
84.959297	35487.671875
85.028	219890.90625
85.0345	25531.740234
92.052299	51645.109375
93.036301	129277.296875
93.043404	10577.959961
93.051598	49953.628906
94.035896	51400.289062
99.043701	8109583.0
99.051804	823604.125
99.055397	260770.90625
107.0522	13840.959961
116.997398	8428.490234
117.054901	11844.709961
127.038902	53631.960938
127.0755	8855.549805
145.049393	80087.453125
145.068298	32121.970703
145.085297	197106.59375
146.221603	11207.769531
173.477493	17578.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114439
PEPMASS=152.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114439
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114439
SCANS=1031
54.680901	51783.511719
55.0289	1469240.0
55.032299	325325.0
58.492298	51598.171875
61.470501	48826.441406
62.714298	42805.578125
65.0131	169357.796875
65.038696	57559.261719
66.778603	45563.671875
68.012901	66774.796875
80.024002	492268.6875
82.039703	785911.125
82.045799	105859.101562
83.0242	119168.398438
86.5979	51415.160156
93.008102	418818.40625
95.960098	53495.011719
107.035004	618427.0
109.050598	748440.0
110.034599	5334880.0
110.043999	428245.59375
110.048302	205632.5
110.059601	168159.203125
128.045303	3590349.0
128.057098	249482.703125
134.046005	683415.0
135.029907	2391023.0
136.013794	149937.5
152.056595	26092210.0
152.071594	1569155.0
152.078094	775922.8125
153.040604	12956780.0
153.055893	689883.1875
153.062393	392680.3125
154.024597	392487.3125
167.056396	89407.523438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114441
PEPMASS=152.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114441
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114441
SCANS=1032
55.028801	1797139.0
55.0322	393380.5
65.0131	253791.90625
67.029099	65931.101562
68.012901	72009.320312
68.0242	86352.59375
69.722702	63983.371094
80.023903	666535.125
82.039597	1159361.0
82.045601	147354.59375
83.023697	190444.796875
92.024101	60456.269531
93.007896	662067.6875
95.513	56594.078125
107.034798	755268.125
109.050499	947410.3125
110.0345	6829295.0
110.0439	599507.125
110.048203	238610.296875
110.059303	202000.296875
110.839302	72107.5
128.045105	4308453.0
128.057007	294761.6875
134.045807	959990.625
135.0298	3186162.0
135.042404	197920.296875
136.013794	203550.0
152.056503	27897910.0
152.071503	1632501.0
152.078003	863480.0
153.040405	15679340.0
153.055801	850774.375
153.062103	459709.3125
154.024399	328283.1875
155.045593	55875.121094
167.056305	73293.046875
196.407196	54144.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114442
PEPMASS=152.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114442
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114442
SCANS=1033
55.0289	1851397.0
55.0322	396694.3125
57.1017	57298.449219
65.0131	251643.796875
66.750198	47630.039062
67.029099	79324.273438
68.013199	83140.726562
73.9617	58809.070312
80.024002	737456.6875
82.039597	1314703.0
82.0457	189072.703125
83.023598	161997.59375
92.024803	55005.699219
93.008003	693645.625
102.7696	56287.359375
107.034897	742412.1875
109.050598	842052.3125
110.034599	6129513.0
110.0439	497365.0
110.047997	187898.40625
128.045197	3778139.0
128.057007	239298.0
134.045898	755893.3125
135.029907	2616574.0
135.042404	153299.796875
136.014099	169726.40625
152.056503	31955300.0
152.071503	1711199.0
152.077896	997695.3125
153.040497	13133140.0
153.055801	633784.8125
153.062393	408618.1875
154.024506	348059.8125
173.677795	69422.453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114444
PEPMASS=152.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114444
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114444
SCANS=1034
54.2122	71363.78125
55.0289	1086433.0
55.032299	243985.09375
65.013298	162507.203125
80.024002	437709.0
82.039703	635562.6875
92.023903	77929.398438
93.008102	408497.8125
107.035004	510822.90625
109.050499	539953.375
110.034599	4424184.0
110.044098	402225.09375
110.059898	118100.0
125.842499	64695.980469
128.045303	2706970.0
128.057205	208620.5
130.759003	86096.242188
134.045807	458530.8125
135.029907	1983719.0
152.056595	24277230.0
152.071594	1388708.0
152.078094	803669.125
153.040497	9287197.0
153.056	479958.59375
153.062195	292306.09375
154.024597	297124.59375
155.046097	80204.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114445
PEPMASS=152.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114445
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114445
SCANS=1035
55.0289	735732.375
55.032101	139592.0
62.187599	55681.960938
65.013397	130545.296875
80.024002	227607.0
80.028999	112152.898438
82.039597	438402.1875
93.007797	230421.703125
101.1884	53564.359375
107.034897	310688.5
109.050598	370093.5
110.0345	3182571.0
110.0438	249978.90625
110.0597	157545.40625
128.045197	2099597.0
128.056702	127863.796875
134.045807	496499.90625
135.029907	1484285.0
136.014496	116092.296875
141.424606	56085.128906
152.056503	15242200.0
152.071396	879235.0
152.078003	460675.0
153.040405	7501417.0
153.055801	372392.3125
153.062195	231546.796875
154.024399	209118.296875
160.368698	52055.429688
167.055893	67801.953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114447
PEPMASS=152.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114447
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114447
SCANS=1036
54.679401	32155.689453
57.803001	35707.570312
60.119499	35439.011719
109.051003	102348.296875
110.034302	105629.601562
110.059799	100574.296875
128.045197	236348.0
135.0298	330504.0
135.128799	34518.058594
150.198196	38225.238281
152.056702	203455.796875
153.040497	1183174.0
154.025208	39054.039062
173.476501	72363.34375
177.509399	34648.929688
182.423706	39469.621094
191.604401	35591.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114448
PEPMASS=152.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114448
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114448
SCANS=1037
50.0518	47299.160156
106.614998	51675.878906
107.702103	53314.949219
109.050598	180088.703125
110.034698	136558.703125
110.060501	72764.96875
122.663902	48843.050781
128.045197	363432.5
131.885101	47482.429688
135.0298	521797.1875
135.042694	89785.9375
152.056503	381611.8125
153.040604	1882296.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114449
PEPMASS=152.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114449
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114449
SCANS=1038
50.260399	56617.398438
50.722599	64859.941406
53.876598	57577.109375
54.581402	57091.578125
87.5923	57627.339844
109.050903	145150.703125
109.794296	60867.308594
110.035103	124930.101562
110.083504	83360.1875
128.045197	281082.1875
135.0298	392750.8125
152.056396	210076.796875
153.040405	1331291.0
156.346603	63042.199219
173.498703	102175.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114450
PEPMASS=152.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114450
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114450
SCANS=1039
50.411701	25584.839844
53.979198	27395.730469
55.028801	708763.0
65.013199	79330.023438
68.012802	47535.398438
79.049698	25626.330078
80.023903	207567.0
82.039597	334120.3125
83.023697	36396.480469
93.008003	166034.796875
98.034698	30022.919922
107.034897	253338.703125
109.050499	242782.703125
110.034599	1692002.0
128.045197	1043558.0
134.045807	228144.0
135.029907	1034816.0
136.013504	88644.59375
138.924805	25716.900391
151.809601	47177.128906
152.056503	6894111.0
152.310104	35349.75
153.040497	3562823.0
154.024506	144298.796875
158.836502	29123.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114451
PEPMASS=152.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114451
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114451
SCANS=1040
55.026199	44430.289062
55.028801	845020.8125
65.013	91982.539062
68.012299	34182.199219
80.019997	27675.320312
80.023903	306525.09375
82.039497	420148.59375
83.023499	43988.128906
93.008003	204408.5
99.877602	29511.179688
107.034798	237447.203125
109.050499	218134.40625
110.0345	1971016.0
128.045105	1094294.0
134.0457	149738.09375
135.0298	1170440.0
135.041794	58117.300781
136.013794	106037.601562
136.417496	27190.910156
150.339401	29306.630859
152.056396	6768096.0
153.040497	3688515.0
154.024399	121855.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114452
PEPMASS=152.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114452
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114452
SCANS=1041
55.028801	677140.8125
65.013	81978.976562
68.012703	49080.289062
68.443604	32189.589844
79.500801	34438.539062
80.019997	24280.630859
80.023903	258975.296875
81.970299	30519.769531
82.039497	370752.5
82.208199	25665.789062
83.252701	26049.859375
92.024101	33315.328125
93.007797	129475.296875
97.373901	28006.810547
107.034798	244397.796875
109.050301	215852.0
110.0345	1635244.0
121.236504	29830.259766
128.034897	45923.300781
128.045105	888600.625
132.939301	28211.980469
134.045898	178237.296875
135.0298	921394.625
136.013702	42593.988281
151.805206	37816.480469
152.056396	6260979.0
153.040405	3320066.0
154.024307	100645.703125
189.654999	35574.859375
196.730804	30578.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114453
PEPMASS=152.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114453
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114453
SCANS=1042
55.028801	496485.8125
65.013199	63987.5
66.198097	26545.179688
66.833298	23579.380859
74.099602	26222.699219
80.023903	181284.40625
80.279503	28338.330078
81.469299	28328.429688
82.039597	292105.6875
83.023697	33000.960938
93.007896	122832.601562
107.034897	205389.40625
109.050499	157625.203125
110.034599	1401799.0
128.034805	51666.171875
128.045197	762723.875
134.0457	131226.203125
135.029907	803993.0
136.014206	69625.367188
145.468307	24628.810547
152.056503	5156683.0
153.040497	2585610.0
154.024506	104091.601562
161.260895	26420.390625
166.547699	26478.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114454
PEPMASS=152.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114454
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114454
SCANS=1043
51.346298	18831.619141
55.028801	447895.3125
65.013	44817.238281
80.023903	146181.5
82.039703	188712.0
83.023804	38257.339844
93.008102	103551.601562
107.035103	141886.90625
109.050598	146467.703125
110.034698	1098151.0
110.043503	55261.820312
118.777603	22686.320312
122.313103	21195.599609
128.045303	607599.0
129.682205	21555.509766
134.046097	125277.703125
135.029999	616189.6875
136.014008	57911.929688
136.717697	23557.519531
152.056595	4382380.0
153.040604	2095588.0
154.024399	70921.21875
164.8992	22309.839844
173.497299	54214.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114455
PEPMASS=152.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114455
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114455
SCANS=1044
56.446201	18948.070312
106.609802	20310.5
109.050102	41867.679688
110.034599	70835.96875
128.045197	82926.882812
135.0298	213628.703125
136.014404	20004.050781
152.056702	39316.78125
153.026199	28744.580078
153.040497	488930.5
158.068604	20444.400391
173.514801	35186.421875
179.891006	20284.689453
201.522995	17979.320312
202.056	216.320007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114456
PEPMASS=152.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114456
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114456
SCANS=1045
63.7635	22284.070312
82.965797	22789.320312
109.050697	56480.460938
110.034798	54082.101562
118.475899	25801.759766
120.556099	25769.910156
128.0448	77727.476562
134.377808	22212.720703
135.029999	275619.59375
152.056595	45040.679688
153.040695	489868.5
201.069	27464.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114457
PEPMASS=157.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Orotic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114457
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114457
SCANS=1046
61.039398	72923.757812
61.043201	11843.540039
65.0131	41560.058594
65.017197	14518.5
66.448402	9720.349609
68.008202	121027.5
68.012802	3207556.0
68.017403	522739.3125
68.019699	110639.296875
68.996803	17972.410156
69.008003	290252.3125
69.012703	44390.410156
69.991997	386903.40625
69.996803	55306.449219
74.186203	8501.009766
86.0233	166902.0
86.0299	22589.900391
93.008003	27475.599609
94.496002	8800.0
101.034897	10937.320312
111.0186	1252565.0
111.028099	100752.703125
111.032501	42813.78125
118.264	8038.040039
146.197098	10487.669922
146.217407	17857.5
157.0242	3527705.0
157.0401	173476.40625
157.0466	113836.898438
174.314194	11573.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114458
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114458
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114458
SCANS=1047
53.002201	70238.3125
53.005299	21418.960938
53.038502	57451.199219
54.033798	101189.398438
55.017899	93031.523438
55.021099	23904.460938
55.041698	83871.679688
55.0541	57714.070312
56.0495	164586.296875
56.052898	26257.960938
57.033501	284558.09375
57.037102	55879.480469
57.057201	243830.5
57.060799	43299.851562
58.028702	165636.203125
58.032398	29715.949219
60.044701	20908.869141
67.041603	18999.349609
68.0494	1586365.0
68.0541	254660.703125
68.056297	60183.769531
69.033501	507032.59375
69.0383	82990.65625
70.060303	796927.125
70.065002	21576710.0
70.069901	3397680.0
70.072197	813236.5
71.012604	264897.90625
71.073601	19612.070312
80.0495	467467.6875
80.055496	60061.378906
82.065201	38067.871094
83.036499	50698.140625
84.044998	21431.210938
85.022102	79904.8125
85.028397	2390483.0
85.034798	289442.90625
85.037804	84549.242188
88.039398	73658.21875
95.013199	33183.25
97.778297	35459.28125
98.059998	65869352.0
98.068001	6577304.0
98.071602	2306529.0
98.343903	13959.820312
99.067802	205550.796875
99.075699	17687.650391
103.039101	35870.058594
113.023399	87936.84375
116.070702	20318790.0
116.081001	1621773.0
116.085297	673920.875
126.055298	30503.820312
131.034103	396646.40625
144.065704	11627330.0
144.079605	730509.3125
144.085693	373249.6875
162.076401	10328430.0
162.093094	541069.8125
162.100204	319135.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114459
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114459
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114459
SCANS=1048
53.038898	487396.6875
55.041698	472880.6875
56.0495	914996.875
57.0331	1927273.0
57.057301	1184907.0
58.028702	1049383.0
58.063202	462031.90625
68.049103	7992321.0
68.053596	1155993.0
69.033096	2043419.0
70.060097	3904641.0
70.064796	110769600.0
70.069603	17040990.0
70.071999	3911304.0
71.012398	1327660.0
74.697601	437907.0
80.049103	2348888.0
85.028	12808100.0
85.0345	1287154.0
85.037498	589820.125
89.122498	477800.6875
94.1642	460957.8125
98.0597	449899904.0
98.067596	44838368.0
98.071198	14416090.0
99.067596	1180394.0
113.023201	963681.625
116.070297	172755696.0
116.080498	13179370.0
116.084801	5898546.0
131.033493	5655810.0
144.065201	110750400.0
144.079193	6266262.0
144.085007	3604499.0
149.039093	492988.1875
162.075806	102364200.0
162.092697	4764405.0
162.099503	2746114.0
203.805405	464115.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114460
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114460
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114460
SCANS=1049
51.022202	1747303.0
57.033401	2853375.0
57.057201	2124495.0
68.049202	10119870.0
69.033401	2511741.0
70.064796	155181296.0
70.069603	24366820.0
70.071899	5185450.0
75.778099	1744292.0
80.0495	2993299.0
82.078598	2108970.0
85.028	17736260.0
98.0597	639006784.0
98.067596	63576740.0
98.071198	21024560.0
99.067902	2331081.0
116.070297	265897600.0
116.080498	20066940.0
116.084801	9651803.0
131.033707	8162319.0
132.947693	1677938.0
144.065201	169159200.0
144.085495	5237324.0
147.072006	1830385.0
162.075806	164085200.0
162.092697	6818449.0
162.099594	5566781.0
173.4776	4536069.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114461
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114461
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114461
SCANS=1050
56.245499	2054362.0
57.0336	2544732.0
57.057499	2438836.0
68.049103	7603543.0
69.033501	2531439.0
70.064796	124653904.0
70.069702	18644440.0
70.072197	4676212.0
72.120697	1861118.0
82.341698	1834800.0
85.028	13449780.0
98.0597	512079296.0
98.067596	51899472.0
98.071198	16404260.0
103.0382	2526675.0
116.070297	173047504.0
116.080498	12649220.0
116.084503	5837026.0
126.500801	1895771.0
131.033997	5463251.0
144.065201	108756600.0
144.079193	7759730.0
162.075806	104103904.0
162.092499	3888016.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114462
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114462
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114462
SCANS=1051
50.9319	1283047.0
68.0494	3394894.0
68.053001	1197702.0
69.033302	1310819.0
70.064796	56336688.0
70.069702	8763237.0
80.0495	1728910.0
85.028	6759883.0
94.560699	1307981.0
98.0597	235426000.0
98.067703	24462160.0
98.071297	6806064.0
100.900497	1194532.0
116.070297	97665792.0
116.080597	7909226.0
131.033997	3236239.0
144.065201	59573520.0
160.584396	1283401.0
162.075897	53956620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114463
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114463
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114463
SCANS=1052
55.593399	658203.3125
85.028198	1423141.0
85.033699	876751.125
93.736099	647851.375
98.0597	92344920.0
98.067596	9361671.0
98.071098	2808606.0
105.653099	749727.5
116.070297	382933792.0
116.080399	30864760.0
116.0849	12964260.0
116.566902	822029.625
125.545502	825882.8125
131.0336	13436450.0
144.065201	672522368.0
144.0793	39277448.0
144.085007	20957220.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114464
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114464
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114464
SCANS=1053
60.1847	2139130.0
65.443199	1888981.0
82.930801	1995323.0
86.915298	2074676.0
98.0597	48971640.0
98.067398	4776367.0
116.070297	197699504.0
116.080498	15847660.0
128.481293	2029086.0
131.034103	6066286.0
144.065201	347575712.0
144.079407	19141190.0
144.085297	11271300.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114465
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114465
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114465
SCANS=1054
75.615501	1161885.0
98.058296	15400080.0
116.068497	65880648.0
116.078796	5155521.0
128.053101	1018315.0
131.031693	3195497.0
144.063095	121957400.0
144.082901	4293329.0
187.406204	1167859.0
202.0746	3926.27002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114466
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114466
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114466
SCANS=1055
55.017799	280827.8125
56.0494	272514.5
57.033298	773584.1875
57.056999	528318.875
57.7188	279106.8125
58.028599	322302.09375
68.049202	3597877.0
69.033302	1069548.0
70.064796	44729640.0
71.012497	291637.0
80.049103	1148217.0
85.028099	5387766.0
97.938797	551720.1875
98.0597	155689600.0
98.178398	520006.3125
98.183899	413117.3125
99.067596	453924.09375
105.956299	249587.796875
109.756699	246747.0
116.070396	46461660.0
131.033905	1075496.0
144.065399	21403860.0
162.076202	13512100.0
173.515198	350364.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114467
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114467
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114467
SCANS=1056
56.049599	575688.625
57.033298	677991.0
57.0574	871053.3125
59.6269	368274.0
60.044601	359002.8125
68.049301	2988558.0
69.033302	1203494.0
70.064903	45686640.0
80.0494	1161257.0
85.028198	5248344.0
98.059898	175363200.0
99.068604	485592.3125
116.070396	54793272.0
131.033997	746668.625
138.964706	416883.8125
144.065399	28635230.0
162.076202	15914940.0
164.300095	454886.8125
167.837494	404237.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114468
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114468
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114468
SCANS=1057
57.033699	534724.0
57.057201	663601.875
65.9617	379383.1875
68.049202	2628605.0
69.033096	864906.375
70.064796	43283600.0
80.049301	1032038.0
85.028099	4335818.0
90.603798	433780.59375
98.0597	141394208.0
113.022499	529032.125
116.070198	35847260.0
128.744003	538065.125
129.487503	528829.3125
131.033005	589265.0
144.065201	17614250.0
162.075897	9637780.0
181.8069	431291.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114469
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114469
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114469
SCANS=1058
53.169701	371253.40625
57.033401	496786.40625
57.057201	485649.1875
68.049301	2097229.0
69.033501	436926.90625
70.064903	27875560.0
73.543602	366401.5
78.894798	434912.5
85.028099	2393431.0
98.059799	100434096.0
99.067703	455475.5
107.682098	371919.1875
116.070396	28604880.0
131.033798	874565.125
144.065399	13516230.0
144.078598	842044.625
162.076096	8057133.0
171.865494	423181.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114470
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114470
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114470
SCANS=1059
56.778301	291056.8125
68.049202	1304033.0
70.064796	16908210.0
73.607803	261257.703125
74.820702	260104.59375
75.297401	270415.3125
76.874397	277162.3125
80.049004	467095.8125
85.028198	1460066.0
98.0597	54246312.0
116.070297	14188460.0
144.053406	549265.8125
144.065308	7643700.0
144.078094	384979.6875
153.424103	306885.59375
162.075897	4669103.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114471
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114471
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114471
SCANS=1060
55.899399	83898.007812
58.029202	80058.328125
60.6045	70412.070312
85.028198	290588.1875
97.933998	350375.40625
98.059799	18329260.0
98.190002	333542.09375
103.039101	78040.242188
115.887703	90207.421875
115.898201	162676.59375
115.908302	1152020.0
115.922203	124177.398438
116.070297	62927728.0
116.223701	168372.703125
116.226501	160461.59375
116.238098	1124805.0
116.250801	86206.03125
131.0336	1924486.0
143.812698	120916.203125
143.827393	237933.0
143.8414	1533348.0
143.860306	105499.0
144.065201	95592384.0
144.276398	232135.703125
144.282394	137929.796875
144.297302	1448946.0
144.3125	104529.703125
162.076096	132303.5
185.091202	197902.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114472
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114472
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114472
SCANS=1061
64.293404	266865.40625
78.627098	336776.5
85.028099	454365.09375
97.933701	641916.875
98.059799	28712330.0
98.189201	658842.375
115.898399	515584.1875
115.908401	2191942.0
116.070297	102865904.0
116.227798	590652.5
116.237801	1792862.0
131.033707	3762220.0
143.827606	838990.1875
143.841507	3034959.0
143.869904	300937.09375
144.065201	162320704.0
144.254105	290362.8125
144.282593	944063.125
144.297104	2855729.0
146.003403	294236.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114473
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114473
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114473
SCANS=1062
50.842201	463532.5
51.448502	466604.3125
64.075699	436280.40625
77.459396	448827.8125
97.934097	598049.6875
98.059601	19420070.0
98.188301	506871.1875
115.908798	1729892.0
116.070198	72351368.0
116.227501	1058942.0
116.237297	1619611.0
131.033401	2402269.0
143.842407	2676635.0
144.065094	109683104.0
144.282593	833881.3125
144.296005	1896429.0
173.4991	473202.0
187.030807	595176.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114474
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114474
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114474
SCANS=1063
57.163799	332792.5
58.418999	294423.5
98.053299	341459.90625
98.059799	6052643.0
115.909103	521717.59375
116.070396	21608720.0
116.236397	572136.8125
120.898598	358805.1875
131.034698	399427.5
143.842804	759633.875
144.065399	31906030.0
144.294998	566200.6875
186.533401	300598.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114475
PEPMASS=162.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methylglutamate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114475
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114475
SCANS=1064
54.2854	83210.632812
90.635597	82162.9375
98.059799	1197713.0
110.880997	81238.382812
115.907402	100723.0
116.070297	5179568.0
116.237701	97273.773438
131.0336	179104.296875
143.840302	184127.40625
144.065308	7583498.0
144.297104	158876.5
186.492798	87881.921875
206.766296	86055.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114476
PEPMASS=177.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidosuccinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114476
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114476
SCANS=1065
50.0116	8478.650391
51.487701	7611.180176
53.001999	47408.269531
57.033699	7390.589844
57.345299	8764.620117
61.028198	22366.070312
61.031502	9782.639648
61.039398	85405.046875
61.043201	16836.179688
70.028503	668210.1875
70.033302	106345.296875
71.012497	70854.40625
71.017303	13552.990234
71.024101	9392.209961
72.008003	22541.300781
74.018204	349756.40625
74.023399	10304820.0
74.028702	1597619.0
74.031303	366722.90625
84.080498	141674.09375
84.0867	17222.189453
84.959801	14833.400391
85.028198	30712.589844
85.0839	260994.90625
85.090302	26251.429688
86.0317	31660.0
87.055	54127.539062
88.032303	360528.5
88.039101	10816330.0
88.045799	1335040.0
88.049004	370347.6875
97.027496	9106.400391
98.023499	27568.630859
99.007401	148207.90625
113.034599	17824.5
113.079903	8943.870117
116.034103	4547928.0
116.044197	369374.90625
116.048599	164223.0
130.086105	69231.523438
131.044998	450342.0
131.057495	25518.539062
131.062103	11373.549805
131.0896	422736.09375
131.101898	26449.119141
134.044601	6882828.0
134.057205	466089.40625
134.062607	228629.40625
159.0401	297763.40625
159.084503	74828.539062
177.050598	65025.558594
177.095093	292788.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114477
PEPMASS=177.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidosuccinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114477
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114477
SCANS=1066
60.8522	120810.203125
70.028503	756559.375
74.0233	15655820.0
74.028603	2257753.0
74.030998	583969.125
78.871597	139114.40625
85.083702	383950.8125
88.039001	15448240.0
88.0457	1777701.0
88.049103	461540.59375
99.008202	170809.40625
116.033897	6298211.0
116.044098	539351.0
131.0448	547780.625
131.089203	420049.40625
134.044495	10609870.0
134.057098	632142.375
153.988297	153964.59375
159.039795	486352.8125
173.474503	173564.90625
177.050705	161698.59375
177.095505	298623.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114478
PEPMASS=177.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidosuccinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114478
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114478
SCANS=1067
51.477299	89160.90625
70.028503	393601.90625
74.0233	7877274.0
74.028603	1167506.0
74.031197	275672.40625
88.039001	8092213.0
88.045799	903209.3125
88.049103	295419.90625
94.671898	104693.0
99.008003	191517.703125
116.033897	3757204.0
116.0438	322424.6875
125.871101	84860.820312
131.0448	349979.8125
131.089996	213537.203125
134.044495	5721314.0
134.057098	365416.09375
159.039703	319216.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114479
PEPMASS=177.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidosuccinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114479
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114479
SCANS=1068
70.0289	100645.796875
70.530899	52716.929688
74.023399	4360824.0
74.028603	608362.375
74.031303	161852.203125
79.811897	52876.378906
85.3508	46845.359375
88.039001	4382233.0
88.045799	464372.09375
88.755302	58911.75
116.033997	1622598.0
116.0439	139575.203125
131.045898	70683.59375
134.044601	2404648.0
134.146103	51327.171875
136.071304	51059.78125
159.040802	117736.898438
197.687195	52015.578125
199.733002	52695.238281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114480
PEPMASS=177.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidosuccinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114480
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114480
SCANS=1069
62.764	127452.296875
87.918198	123166.398438
88.0392	177005.703125
90.072403	146606.09375
96.259903	107728.796875
106.834801	126916.601562
107.482597	129221.398438
116.034103	521587.3125
131.089996	225744.90625
134.044601	30202120.0
134.057205	1913334.0
134.062393	911381.875
159.039993	1902787.0
159.084595	146967.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114481
PEPMASS=177.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidosuccinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114481
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114481
SCANS=1070
74.0243	61256.621094
101.078201	59903.921875
116.033997	172421.5
134.044601	9420962.0
134.057098	572867.625
134.0625	328776.90625
159.039902	552707.375
159.935303	57286.589844
190.9702	62065.621094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114482
PEPMASS=177.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidosuccinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114482
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114482
SCANS=1071
54.207699	3178.189941
64.970001	3895.399902
65.612	4013.719971
66.353699	4205.47998
70.028397	16171.75
70.558403	3828.909912
71.012199	4593.549805
74.023399	528303.875
76.566101	3206.419922
87.055	4199.569824
88.039001	473101.8125
93.037102	3612.830078
116.033798	98699.398438
116.042503	6298.109863
131.044693	9782.5
134.044495	168583.09375
159.040207	5321.220215
199.356293	3474.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114483
PEPMASS=177.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidosuccinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114483
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114483
SCANS=1072
53.0023	3730.889893
53.580601	4100.259766
68.175499	3384.02002
70.028603	15324.910156
71.012497	6401.720215
73.939301	6248.990234
74.023499	506114.8125
74.1101	3790.25
79.901604	4374.339844
87.929703	4484.0
88.0392	474403.90625
116.033997	102423.0
131.045395	6901.950195
134.044693	162398.296875
197.320206	4434.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114484
PEPMASS=177.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidosuccinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114484
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114484
SCANS=1073
53.873402	3646.709961
54.4048	3496.469971
56.616199	3680.870117
74.023399	226195.40625
88.039001	205751.59375
89.397903	3779.840088
116.033897	46726.539062
116.040901	3786.030029
134.044601	70959.460938
160.221497	3434.969971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114485
PEPMASS=177.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidosuccinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114485
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114485
SCANS=1074
57.3857	3448.389893
64.801201	3540.810059
65.222099	3425.399902
74.019203	4123.759766
74.023399	59368.390625
88.039101	67128.078125
107.051201	3844.449951
116.033699	10385.759766
119.623497	3738.850098
134.044601	22150.410156
135.488693	4284.759766
162.433197	3570.810059
169.640396	3321.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114486
PEPMASS=213.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=n-Propyl GalIate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114486
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114486
SCANS=1075
50.0154	10428.009766
51.0228	90932.046875
51.025799	19222.589844
53.002201	18788.910156
53.0047	7993.930176
53.038399	414652.1875
53.041599	88696.796875
55.017601	229876.203125
55.021	43750.871094
69.033203	227231.703125
69.037903	35021.269531
79.017502	513312.59375
79.0233	64845.808594
81.027397	94205.617188
81.033203	2797656.0
81.0392	366214.5
81.042099	92308.4375
84.018501	7218.879883
84.992401	9059.639648
85.028503	7563.580078
86.798897	7536.080078
97.028099	298329.09375
97.035797	33209.058594
99.044098	13695.209961
107.012497	2767643.0
107.0215	245201.09375
107.025597	88030.226562
109.028198	3038557.0
109.037399	260777.40625
109.041496	100920.5
123.007698	11318.019531
125.023102	1627882.0
125.0345	111262.398438
125.039299	51640.609375
126.0308	24373.800781
127.038696	4850891.0
127.0504	336832.3125
127.055298	147825.40625
130.615997	7719.100098
135.007401	238989.40625
137.034393	175962.5
139.038895	35407.878906
141.054398	8522.509766
143.033707	114422.296875
153.018097	3090820.0
153.0327	159073.09375
153.040604	112574.796875
167.034393	12967.280273
171.028702	5343423.0
171.046402	264686.8125
171.054001	159510.0
182.603607	7831.109863
185.044403	118100.398438
195.066803	16728.429688
213.075104	26416.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114487
PEPMASS=213.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=n-Propyl GalIate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114487
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114487
SCANS=1076
50.014999	42703.789062
50.017799	12695.69043
51.0229	97335.96875
51.025799	16187.030273
52.031101	14299.980469
53.002399	32761.509766
53.038399	412043.40625
53.041599	93446.867188
53.781898	7062.529785
55.017601	261634.59375
55.021	50846.179688
55.0228	10292.259766
59.913101	8425.049805
68.9972	10516.75
69.033203	321232.8125
69.038002	51446.570312
72.058098	8429.089844
79.017502	747144.8125
79.023399	99236.40625
79.026199	32589.929688
81.027199	131365.5
81.033203	4042725.0
81.0392	540950.125
81.042099	146442.5
84.992104	15162.709961
85.028397	8789.099609
95.0494	8806.900391
97.028099	447293.40625
97.035896	43487.308594
99.044403	13513.75
105.069702	8590.900391
107.012497	4043839.0
107.0215	366127.59375
107.025597	136393.0
109.028198	4526531.0
109.037399	392801.0
109.041496	154261.796875
123.007797	12925.769531
125.023102	2345152.0
125.034599	170151.296875
125.039299	81100.5625
126.030998	39432.449219
127.038696	7656307.0
127.050499	535192.125
127.055298	252047.40625
135.007507	371437.8125
137.034393	248324.5
139.038895	41083.960938
141.054901	14892.469727
143.033707	138385.59375
153.018097	4821269.0
153.032806	252346.0
153.040604	191408.5
167.034698	16732.320312
169.087708	8944.860352
171.028702	8648743.0
171.046402	428175.09375
171.054092	281945.1875
172.032593	11618.980469
185.044403	175084.703125
195.066193	19589.210938
213.075699	49510.238281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114488
PEPMASS=213.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=n-Propyl GalIate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114488
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114488
SCANS=1077
50.015099	24266.410156
50.017399	7920.859863
51.0228	64461.269531
53.002201	25811.339844
53.038399	312642.90625
53.041599	68810.046875
55.017601	201803.0
55.021	37366.261719
62.167099	8609.679688
69.033203	250415.203125
69.037903	36459.210938
72.776199	8531.589844
78.0271	7496.279785
79.017502	575223.375
79.0233	77460.203125
81.027199	105888.398438
81.033203	3165174.0
81.0392	399484.8125
81.042099	116050.703125
84.992203	16115.410156
85.028397	14970.330078
97.028099	349809.90625
97.035698	34794.878906
107.012398	3431722.0
107.0215	296720.09375
107.025597	119268.101562
109.028099	3887163.0
109.037399	321538.0
109.041397	142999.796875
123.008499	12618.730469
123.0448	9331.889648
125.023102	2082743.0
125.0345	140048.09375
125.0392	65088.53125
126.031097	27338.019531
127.038696	6885312.0
127.0504	464546.59375
127.055199	231391.40625
128.875107	8925.69043
135.007401	324663.5
137.034302	224525.90625
139.038895	35688.488281
141.054596	16122.330078
143.033707	112758.398438
153.018097	4432002.0
153.032898	213801.90625
153.040497	170077.296875
167.033798	14839.0
167.070496	19213.390625
169.085403	9762.44043
171.028702	7811121.0
171.046295	375837.0
171.054092	251162.796875
173.476501	14981.549805
181.573898	8472.629883
185.044205	135924.5
195.066406	11789.879883
203.056793	11806.820312
213.075699	42011.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114489
PEPMASS=213.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=n-Propyl GalIate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114489
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114489
SCANS=1078
53.002701	14378.419922
53.039001	7245.379883
62.829399	8187.569824
70.057404	9033.44043
79.018501	15332.900391
81.034302	25167.859375
109.028397	27163.740234
127.038696	749920.625
127.0504	50139.378906
139.409805	10796.530273
153.018097	278933.90625
169.0858	81585.476562
171.028595	29970010.0
171.046402	1501804.0
171.053894	930472.8125
172.032196	28961.949219
185.045197	12811.040039
189.039001	54142.78125
195.065704	30193.259766
203.054993	67117.773438
213.075699	65623.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114490
PEPMASS=213.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=n-Propyl GalIate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114490
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114490
SCANS=1079
53.002602	9305.44043
59.440601	7366.049805
65.380501	7834.160156
66.481903	7888.180176
84.525101	9607.450195
97.386002	8477.55957
127.038696	281258.1875
127.0504	22413.619141
153.018295	98600.25
166.444901	9644.540039
169.0858	36063.679688
171.028702	13405810.0
171.046494	644231.3125
171.054199	424790.1875
171.685104	9075.769531
189.041107	16431.429688
198.970398	10649.160156
203.054993	24931.070312
213.075806	24814.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114491
PEPMASS=213.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=n-Propyl GalIate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114491
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114491
SCANS=1080
55.595299	4513.899902
57.414799	3908.350098
69.323799	4537.129883
81.033302	15528.679688
107.012604	21188.460938
109.028297	23814.089844
125.023102	13157.820312
127.038902	29151.779297
153.017807	15812.370117
171.028595	22202.390625
171.046402	6533.600098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114492
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114492
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114492
SCANS=1081
56.049702	1178194.0
61.011002	1949397.0
65.554001	627575.3125
78.953003	544621.3125
98.059799	7603408.0
98.067497	741129.375
101.346603	631232.3125
104.052597	24869390.0
104.061302	2095295.0
123.559196	603676.6875
134.097794	506614.59375
144.065308	106684200.0
144.079407	5695211.0
144.085007	3450724.0
146.063202	94028816.0
146.077301	5053196.0
146.083405	3363174.0
150.058105	19219860.0
164.8013	532187.1875
174.058197	244148000.0
174.076294	10420670.0
174.084396	8270670.0
190.622299	549968.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114493
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114493
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114493
SCANS=1082
54.387901	889904.3125
98.0597	6114965.0
104.052597	13817430.0
104.060799	1269106.0
144.065308	72326152.0
146.063202	57811912.0
150.057999	12570830.0
174.058197	161647808.0
174.076294	7531545.0
174.084503	5335994.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114494
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114494
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114494
SCANS=1083
52.757599	25457.740234
56.0495	152310.796875
61.010899	141774.203125
64.333801	26288.220703
67.929001	25267.910156
70.678299	23298.919922
75.0233	25827.949219
98.0597	842655.875
98.067802	77349.046875
104.052498	2579955.0
104.061203	220220.0
144.065308	10517620.0
144.0793	588117.375
144.085007	327521.5
146.063095	9416079.0
146.077301	513061.90625
146.083298	307224.09375
150.058105	1675583.0
150.079697	43497.300781
174.058197	23983040.0
174.076294	1074680.0
174.084198	750751.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114495
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114495
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114495
SCANS=1084
53.038502	58994.179688
53.041698	11312.370117
54.0341	18541.039062
55.017899	24706.900391
56.046101	790287.375
56.0494	21638750.0
56.052898	4487908.0
56.054699	852337.8125
57.033401	294075.5
57.036999	55368.691406
57.0578	12329.599609
58.9949	143640.09375
58.9986	26690.849609
61.006699	717077.625
61.010601	19049510.0
61.0145	3428874.0
61.016499	712939.0
68.044899	112419.101562
68.0494	3096123.0
68.054001	487813.0
68.056297	117500.398438
70.065102	43116.109375
72.002701	31269.820312
73.028297	51517.421875
74.018501	67486.210938
74.023598	1893014.0
74.0289	266408.40625
74.031403	67000.65625
74.059998	832125.0
74.0653	118660.703125
74.067703	27235.019531
74.989899	74140.34375
75.026299	83377.273438
75.031502	19018.410156
75.186897	11256.580078
77.005501	84899.890625
84.044403	359951.1875
84.050797	39426.808594
85.010696	110593.296875
85.028397	295140.90625
85.034798	33449.738281
87.019501	42062.449219
87.026299	1398989.0
87.032997	156770.09375
87.036003	44613.238281
88.039597	28430.949219
89.042099	32342.320312
91.021202	42457.320312
98.059998	14908620.0
98.0681	1471816.0
98.071701	507619.59375
102.055	2207916.0
102.063499	200313.40625
102.0672	74233.21875
104.052902	14494390.0
104.0616	1316447.0
104.065399	481198.5
105.000504	106966.398438
105.036797	93981.796875
115.021599	19840.580078
116.071198	14875.94043
126.056	18388.199219
133.031998	5981773.0
133.044495	376800.09375
133.049606	196887.90625
144.065704	12984340.0
144.079605	809408.8125
144.085693	410730.09375
146.063599	660093.125
146.077698	31132.949219
150.058502	7473576.0
150.073303	418702.40625
150.079605	242999.5
174.058807	139360.90625
192.069199	78055.703125
202.079102	585.27002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114496
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114496
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114496
SCANS=1085
56.049198	84045528.0
56.0527	16247530.0
56.054501	3596808.0
57.033298	1924817.0
57.036201	951852.5
58.994999	682077.3125
61.010399	89629760.0
61.014301	15320960.0
61.0163	4303321.0
67.267502	542599.8125
68.049202	13937010.0
68.053802	2286546.0
74.023399	9206980.0
74.028397	1371073.0
74.0597	4293568.0
84.043999	1807541.0
84.049698	553263.375
85.028099	1811877.0
85.033501	821618.375
85.402199	590611.1875
87.026001	7704422.0
88.039497	579834.375
88.208	573005.125
98.0597	81088064.0
98.067703	7646431.0
98.071198	3051090.0
102.054703	12492550.0
102.062798	1166527.0
104.052498	102819600.0
104.061203	8738210.0
104.064903	3791126.0
105.036697	1154676.0
133.031601	40119032.0
133.044006	2365294.0
144.065308	98474552.0
144.0793	5464942.0
144.085205	3175148.0
146.063202	25759100.0
150.058105	61519280.0
150.073196	3227087.0
150.079102	1864443.0
150.322098	736631.1875
174.058395	2570787.0
192.069595	1131235.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114497
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114497
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114497
SCANS=1086
56.046001	3410742.0
56.049301	82759560.0
56.052799	16808600.0
56.054501	3684641.0
57.033501	1411666.0
61.010399	87720328.0
61.0144	16447450.0
61.016399	3453622.0
68.049301	14591030.0
68.053802	1844488.0
68.431999	785839.375
74.023399	8283300.0
74.0597	4383555.0
84.044601	2000206.0
85.028297	1917979.0
87.026001	7570372.0
87.0327	1475487.0
98.059799	78610640.0
98.067802	7923250.0
102.054703	11322750.0
102.062897	1312615.0
104.052597	100384304.0
104.061302	8659934.0
104.065102	4403954.0
133.031693	37757632.0
133.044205	2446949.0
144.065399	93578280.0
144.085205	3212099.0
146.063293	23086030.0
150.058197	58555912.0
174.059296	1859012.0
201.965195	1623354.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114498
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114498
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114498
SCANS=1087
55.714699	750656.875
56.049301	64054912.0
56.052799	13340010.0
56.0546	2387814.0
57.033501	1607641.0
57.741299	778248.125
58.995201	936010.8125
61.010399	68898336.0
61.0144	13067050.0
68.049202	10765220.0
68.053802	1727805.0
74.023399	6311708.0
74.028503	1659129.0
74.059799	3675469.0
83.327698	852974.3125
84.044403	1449536.0
87.0261	5159496.0
98.059799	66363232.0
98.067802	6562356.0
102.054802	10290470.0
102.062897	1105715.0
104.052597	79299024.0
104.061302	7246968.0
133.031693	29410260.0
133.044006	1696201.0
144.065399	74311208.0
144.0858	2398721.0
146.063202	20230980.0
150.058197	44394832.0
167.589798	763610.625
174.059204	1607533.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114499
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114499
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114499
SCANS=1088
51.013802	568421.125
56.049301	37727880.0
56.052799	7782224.0
56.934898	591267.5
57.033699	701059.8125
58.391998	634832.0
61.010399	43353488.0
61.0144	8084843.0
67.466904	620585.8125
68.049202	6522952.0
68.053703	1117942.0
74.023399	4150362.0
74.059799	1980155.0
85.011299	631413.1875
85.028297	1006042.0
87.025902	3249436.0
98.059799	37960968.0
98.067703	3741645.0
102.054604	4969314.0
104.052597	51957180.0
104.061203	4818826.0
117.271103	600321.125
133.031601	20353500.0
133.043594	1280842.0
144.065399	50177288.0
146.063293	12759510.0
150.058197	32652730.0
174.058701	1507686.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114500
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114500
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114500
SCANS=1089
50.593102	43320.71875
54.241699	50401.308594
56.049198	8642734.0
57.033001	151516.703125
61.0103	7944209.0
68.049103	1203282.0
74.023201	612368.125
74.059601	368280.40625
75.025703	73440.242188
84.044197	105522.796875
85.010597	53069.390625
85.027901	112670.703125
87.026001	543785.125
98.059601	6061260.0
102.0476	60665.910156
102.054604	797544.0
104.052498	6815825.0
131.083893	53696.859375
133.031403	2592528.0
144.065094	4895124.0
146.063095	671550.375
150.057999	2653054.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114501
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114501
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114501
SCANS=1090
56.049099	12278730.0
57.0331	184059.796875
58.994701	85519.28125
61.010201	11056510.0
68.049004	1789337.0
74.023201	1042326.0
74.059601	586505.6875
75.026299	52272.050781
76.572899	57990.070312
84.043999	184645.90625
85.027901	211790.5
87.025803	862085.3125
88.039001	68456.90625
93.469902	57681.230469
98.059502	8645654.0
98.122498	52326.109375
102.054497	1251124.0
104.052399	9109208.0
107.205704	50846.140625
133.031296	3482602.0
144.065094	6240428.0
146.062897	843176.625
150.057999	3535188.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114502
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114502
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114502
SCANS=1091
56.049198	9193273.0
57.033199	186221.90625
61.0103	8489093.0
68.049103	1365609.0
74.023201	694460.1875
74.059601	445701.6875
75.025803	46911.878906
84.043999	130040.101562
85.028	161450.0
87.025803	550386.875
88.039703	54491.75
96.591301	49817.199219
98.059601	6474087.0
102.054604	874706.3125
104.052498	7206805.0
105.000603	52652.378906
105.609802	55787.738281
133.031403	2815064.0
144.065201	5767772.0
146.063004	758174.5
150.058105	3046415.0
150.069397	51804.960938
162.2547	60400.699219
166.096298	44672.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114503
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114503
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114503
SCANS=1092
56.049198	7919230.0
57.033199	140245.703125
61.0103	7474133.0
62.828602	51292.441406
68.049103	1269507.0
74.023201	682379.875
74.059601	348242.90625
84.043999	93719.5625
85.028	154102.59375
87.025902	457003.90625
90.4739	51557.710938
98.059601	5845841.0
102.054604	883895.625
104.052498	5886687.0
133.031494	2310235.0
144.065201	4067909.0
146.063095	501694.5
150.058105	2307489.0
150.071899	110354.296875
173.091095	63099.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114504
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114504
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114504
SCANS=1093
54.532501	45357.429688
56.049198	7368033.0
56.895199	47806.109375
57.033199	132466.0
57.544201	39181.488281
58.994598	56991.871094
61.0103	6548671.0
68.049103	1035476.0
68.860901	39804.230469
74.0233	603792.6875
74.0597	318521.59375
74.989403	57153.960938
75.025703	54734.128906
84.044197	85347.421875
85.028297	110478.203125
87.025902	446869.0
98.059601	5346404.0
102.054604	786142.625
103.425499	43472.800781
104.052498	5959570.0
133.031494	2444466.0
144.065308	4538703.0
144.294693	53020.359375
146.063202	577440.3125
150.058105	2307564.0
171.764603	45930.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114505
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114505
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114505
SCANS=1094
56.049198	240226.09375
60.095402	39933.589844
61.0107	99126.867188
65.277702	43605.398438
71.785301	41753.621094
88.754402	41650.648438
95.7043	47487.199219
98.053001	63871.488281
98.059601	1145141.0
104.052399	2102010.0
118.639702	44460.339844
139.807098	48140.160156
144.065094	6692171.0
146.063004	6358871.0
150.057907	1243093.0
158.745102	43925.960938
160.378693	47711.03125
174.057999	12162160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114506
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114506
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114506
SCANS=1095
52.002499	49485.070312
56.049301	206269.0
61.010601	96426.710938
66.152496	53053.75
89.658302	40533.710938
98.053299	73120.992188
98.0597	1238934.0
101.759399	51008.859375
104.052597	2405999.0
118.134697	44015.878906
131.2043	55614.101562
143.837494	77765.523438
144.065308	7784350.0
144.299896	65748.78125
145.830704	69467.382812
146.063202	6573791.0
146.302902	62177.050781
150.058197	1197977.0
173.738693	51787.558594
173.756805	136317.90625
174.058304	13265530.0
174.3703	99838.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114507
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114507
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114507
SCANS=1096
51.652199	71071.382812
56.049198	266097.3125
61.0107	88232.546875
68.3386	79398.242188
76.941002	65157.960938
88.080803	65418.011719
98.059601	1293949.0
104.052399	2186921.0
114.932999	78299.96875
123.058502	73415.679688
128.959702	72612.992188
132.711197	81091.976562
139.269104	71927.023438
144.065201	8008744.0
146.063095	7574703.0
150.057999	1467642.0
168.251907	67256.882812
174.058105	13596430.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114508
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114508
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114508
SCANS=1097
53.0867	54287.308594
56.049198	180264.203125
63.483299	56334.5
85.772903	50998.699219
98.059601	900565.375
104.052399	1551909.0
144.065094	5424862.0
146.063004	5083637.0
150.057907	920310.3125
174.057999	9299875.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114510
PEPMASS=192.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetyl-L-methionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114510
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114510
SCANS=1098
56.049198	115717.296875
73.294098	42240.828125
98.059502	635117.1875
101.743202	48131.480469
104.052399	1279303.0
144.065094	4119162.0
146.063004	3726967.0
150.057907	608029.875
174.057999	7235528.0
179.646194	48494.988281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114511
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114511
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114511
SCANS=1099
155.008896	205482.59375
157.602402	174642.0
202.058395	177.0
290.009613	261037.703125
464.285309	171238704.0
465.288696	9360653.0
482.296112	115900600.0
483.298798	3843112.0
492.437103	222737.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114513
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114513
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114513
SCANS=1100
136.460602	233671.796875
137.340195	199441.296875
171.556396	219504.296875
173.360703	235872.90625
173.497604	704060.6875
464.285797	168380608.0
465.289215	9815147.0
482.296814	118742400.0
483.299713	3913227.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114515
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114515
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114515
SCANS=1101
148.996399	368597.59375
150.384506	323968.40625
375.577789	374726.8125
464.285797	154650208.0
465.289093	8296192.0
482.296692	108917296.0
483.299988	3790077.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114516
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114516
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114516
SCANS=1102
261.408508	322515.0
464.284607	147520704.0
465.287811	8754959.0
482.295593	104957104.0
483.298706	3751046.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114518
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114518
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114518
SCANS=1103
139.633804	165020.09375
142.500702	174352.203125
173.475906	760686.8125
195.418396	206931.40625
304.056213	273159.0
344.718811	233451.59375
376.611603	237426.703125
464.28479	109323200.0
465.287994	6850258.0
482.295807	79042928.0
483.299011	2943422.0
502.228485	236216.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114520
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114520
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114520
SCANS=1104
52.566601	256224.203125
55.054199	738105.3125
55.056801	310526.40625
58.7757	263135.5
66.708298	274815.90625
67.053902	1008132.0
69.070198	383159.8125
79.053802	1011818.0
81.069603	2790858.0
83.085701	636230.625
85.064796	604956.0
91.054001	998671.8125
93.069603	2367328.0
95.085297	3474641.0
95.092499	384478.6875
97.101303	324193.40625
104.631104	269448.1875
105.069603	2644833.0
107.085197	4139693.0
108.011101	891130.625
109.065002	347945.3125
109.100899	2722868.0
117.070503	401475.0
119.085297	3503758.0
121.100899	3373680.0
123.080498	285818.0
123.117203	651311.125
126.021698	19315480.0
126.033096	1340855.0
129.069504	339105.59375
131.085297	1414375.0
132.626007	285940.40625
133.100998	3938894.0
135.080597	401249.0
135.116699	4039267.0
137.098007	299913.40625
143.086502	565221.625
145.101105	2440441.0
147.116699	4095171.0
149.096695	692041.125
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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PI=PI
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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PI=PI
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
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465.288391	1215651.0
482.295593	2181920.0
500.302795	342833.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114528
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114528
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114528
SCANS=1109
55.054199	98849.320312
65.805397	31016.939453
67.054001	138306.296875
69.069801	45151.921875
71.588097	32588.710938
74.060303	31083.839844
79.053902	116671.0
81.069603	305755.0
83.085403	78810.84375
84.714798	35078.71875
85.064499	43827.890625
91.054199	61054.269531
92.642502	33715.480469
93.069801	214874.40625
95.085197	313331.5
105.069603	257578.90625
105.860901	40223.488281
107.085197	329671.40625
108.0112	72919.320312
109.100998	254205.5
119.085197	324345.09375
121.100998	248329.09375
123.080498	35489.0
123.116898	59273.960938
125.095703	57326.75
126.021797	1687231.0
131.085297	72915.859375
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135.116699	292304.8125
143.084702	46849.550781
145.100998	178632.296875
147.116699	257258.40625
149.095901	68384.023438
149.132401	233583.5
151.112793	30601.810547
155.256699	37774.320312
157.101303	75634.59375
159.116806	191680.796875
161.132507	261788.59375
163.111206	65487.46875
163.147995	87708.546875
169.100693	44800.820312
173.131897	95678.34375
175.111603	44893.140625
175.148499	124506.898438
177.127304	90902.289062
185.132507	86988.078125
187.147797	99495.40625
189.163605	80420.40625
197.132095	46145.589844
199.149002	60126.648438
201.163895	144253.59375
203.143707	63937.378906
203.180206	36438.289062
208.063904	193845.703125
211.147995	111070.796875
213.163895	59775.171875
215.179794	188374.5
227.179703	64170.449219
229.157593	72162.28125
229.195694	101526.296875
238.010895	31944.910156
239.179794	47612.109375
243.210007	42448.621094
321.258698	88435.273438
331.764893	37993.488281
339.266998	105672.601562
385.251007	40787.03125
413.507996	45493.339844
464.282501	70014.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114529
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114529
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114529
SCANS=1110
55.0541	90327.367188
67.054001	138834.40625
69.069603	61372.820312
79.054001	144034.90625
81.069603	316662.59375
83.085098	106216.703125
85.064499	56755.429688
91.054001	117019.703125
93.069603	270613.6875
95.049004	35497.128906
95.085297	335374.59375
97.100502	34847.390625
105.0634	22357.859375
105.069801	255752.203125
107.085297	382870.1875
108.011299	90456.65625
109.064598	32330.0
109.100998	300670.3125
117.069504	33010.328125
119.085297	319766.90625
121.100899	303962.40625
123.080299	29862.679688
123.116501	69728.226562
125.0961	41597.320312
126.021698	1813609.0
131.085297	133812.09375
133.101105	321711.90625
135.080795	27205.429688
135.116501	348156.6875
137.095993	24445.410156
143.085205	62474.488281
145.100998	171893.09375
147.116699	303959.59375
149.096497	53646.160156
149.132401	247773.09375
151.351196	23084.109375
157.100906	86455.6875
159.116501	228801.5
161.132294	291664.09375
163.111496	39801.96875
163.147903	78627.148438
169.100998	59730.300781
171.117096	55826.230469
173.132507	129800.898438
173.495895	42157.730469
175.112305	38986.390625
175.147797	95809.203125
177.126999	103156.398438
183.117203	41390.871094
185.132095	81639.421875
187.148102	101399.703125
189.127808	48746.550781
189.164001	56796.191406
191.143494	25419.580078
199.147903	60568.410156
199.817902	25399.240234
201.163696	122403.601562
203.143204	63460.308594
203.179596	49665.820312
208.064102	144862.90625
211.148193	124180.203125
213.163895	66609.75
215.142303	25018.099609
215.179504	197799.09375
217.158997	42543.480469
225.164597	46397.089844
227.179001	40704.738281
229.158798	109050.5
229.195007	85486.78125
231.175095	35974.25
239.179703	46366.820312
243.1745	61049.390625
243.212097	44842.390625
263.710693	22299.800781
321.258911	49929.21875
339.26889	105260.796875
464.284302	86401.96875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114530
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114530
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114530
SCANS=1111
55.054199	71901.953125
60.048901	22949.130859
67.0541	101023.703125
69.069397	71164.203125
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79.054199	77980.023438
81.069603	289967.90625
83.085297	82644.359375
85.064598	31273.390625
91.054199	107863.796875
93.069702	179290.796875
95.0494	29835.099609
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105.069801	220491.703125
107.078201	30978.539062
107.085403	338308.90625
108.011101	51169.769531
109.100998	199120.703125
111.080902	25832.689453
119.085503	232132.40625
121.100998	230766.40625
123.0802	26127.910156
123.116997	57925.859375
125.095901	33190.589844
126.021896	1529426.0
131.085602	83588.882812
133.101105	233062.59375
135.080399	32363.429688
135.116699	320494.09375
137.095505	26281.269531
143.085495	45098.21875
145.100998	185994.796875
147.116806	244437.09375
149.095703	45808.601562
149.132599	209198.5
157.1008	61411.050781
159.116898	158928.09375
161.132599	261294.296875
163.111404	47129.371094
163.148407	73286.828125
169.101196	65560.78125
171.116394	45746.0
173.132507	84264.90625
173.495895	44153.410156
175.112305	57387.96875
175.147995	106339.101562
176.130707	22834.109375
177.127396	85396.546875
183.117706	65593.09375
185.132401	63492.160156
187.1483	111292.601562
189.127502	41616.519531
189.163406	74209.898438
191.144394	41470.898438
197.132996	49441.980469
199.148193	57213.789062
201.164307	110876.0
203.143402	56849.179688
203.178497	53417.789062
208.064102	159435.59375
211.148499	124572.101562
213.163101	40223.261719
215.179794	206571.5
217.159103	41406.371094
225.163895	74250.703125
227.179794	36974.839844
229.158203	72051.898438
229.196106	36554.5
237.390198	22682.730469
243.173904	43395.949219
247.832901	23627.669922
257.191498	26516.820312
321.257111	67648.46875
339.268311	104371.796875
389.729614	27544.960938
413.549103	36971.25
425.76651	29237.169922
464.283997	76330.0625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114531
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114531
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114531
SCANS=1112
53.440399	23318.669922
54.052898	19012.070312
55.054001	110732.398438
63.324299	20147.109375
64.760803	18609.279297
67.053902	114667.601562
69.069504	66078.078125
70.927002	21558.480469
79.053802	113053.296875
81.069397	315538.5
83.084999	89186.390625
85.064499	41268.980469
87.187897	20099.240234
91.053802	93727.398438
93.069397	265931.90625
95.085098	289077.3125
105.069397	179049.203125
107.085098	359254.59375
108.010696	53521.761719
109.1007	266933.09375
117.069199	41759.140625
119.084999	303511.1875
121.100601	294883.90625
123.079803	35535.21875
123.116402	51032.070312
126.0215	1654027.0
131.085205	112978.296875
133.100693	258646.296875
135.0802	33908.699219
135.116196	343754.40625
143.085297	51343.070312
145.100601	151785.703125
147.116302	319507.59375
149.095901	80860.273438
149.132095	192929.796875
157.100906	74200.226562
159.116501	187211.796875
161.0979	27375.060547
161.131897	204813.40625
163.111298	40047.46875
163.147293	74093.96875
163.448196	21195.929688
169.101196	55848.078125
171.116501	54297.960938
173.131699	110676.703125
175.111298	63927.761719
175.1474	124245.0
177.126999	113958.703125
177.164703	24952.919922
183.116394	53807.769531
185.131897	43732.199219
187.111801	27418.949219
187.147598	100205.398438
189.126694	40979.960938
189.163193	65296.570312
191.141907	38138.5
199.147903	72771.570312
201.163406	94443.96875
203.142502	71175.992188
203.178802	46838.820312
203.294006	19241.019531
208.063293	182790.09375
211.147705	121858.601562
213.1642	76262.617188
215.141205	25851.349609
215.179199	196226.796875
217.158905	28936.810547
225.161697	44250.398438
227.179001	32280.050781
229.158203	90331.726562
229.194595	67840.53125
231.172501	29119.949219
239.179199	36783.941406
243.174606	50064.269531
243.208099	28617.330078
245.191803	27479.609375
321.258911	65407.699219
339.268311	65694.15625
464.284088	66615.023438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114533
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114533
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114533
SCANS=1113
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85.064697	71915.132812
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91.048401	23351.119141
91.0541	101243.398438
93.069603	249495.90625
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105.069801	241788.09375
107.085297	366830.6875
108.0112	102255.601562
109.0644	38937.019531
109.101097	261616.296875
119.085297	316700.3125
121.100998	306055.09375
123.080101	29076.900391
123.1166	80171.132812
125.095703	41246.480469
126.021797	1810003.0
131.085403	102929.703125
133.100998	298731.90625
133.109894	24600.259766
135.080795	25341.380859
135.116592	391128.1875
135.127197	27275.269531
137.0952	34599.789062
143.085297	86730.4375
145.101105	183142.5
147.116699	293935.0
147.127106	23718.769531
149.096207	73033.867188
149.132507	255648.203125
157.1017	75331.109375
159.116592	227134.5
161.132202	255127.0
163.111404	64064.160156
163.147995	85504.828125
169.101196	76459.140625
171.116592	58231.390625
173.132599	108728.601562
175.111801	64345.398438
175.148193	107051.703125
177.127106	120477.101562
183.116196	43594.179688
185.132294	62447.289062
187.1483	129085.898438
189.128098	37105.800781
189.163803	83267.703125
191.143097	43350.589844
197.132507	28329.179688
199.147995	80719.34375
201.164001	106372.898438
203.143494	75458.523438
203.179306	49349.070312
208.063705	166780.296875
211.148407	168879.09375
213.163895	64182.429688
215.179596	230945.90625
217.159302	30444.910156
225.164001	66071.09375
227.179901	43642.078125
229.159302	109817.398438
229.195999	58808.179688
231.174194	51745.140625
239.179398	42120.140625
243.175293	61733.851562
243.210999	52168.441406
321.257904	86040.851562
339.269104	124023.5
413.440308	34841.699219
437.877289	24164.089844
464.283203	91912.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114535
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114535
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114535
SCANS=1114
136.338898	15479.620117
357.277802	26133.539062
434.777313	23265.009766
464.28421	11679480.0
465.287903	133170.703125
482.294891	8456511.0
483.297302	68681.476562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114537
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114537
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114537
SCANS=1115
143.142105	20295.5
150.936905	18640.730469
152.340607	22113.080078
152.6539	20115.960938
172.148804	22864.179688
196.976196	23746.140625
202.0569	192.440002
309.041809	24836.689453
413.991302	36835.488281
464.284485	13080990.0
465.28891	159594.0
482.295105	9294756.0
483.297485	87951.117188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114539
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114539
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114539
SCANS=1116
173.518997	56474.628906
173.927505	23307.050781
174.464203	22893.189453
180.962402	24875.490234
233.545395	24631.300781
414.027313	44127.070312
462.962097	45333.660156
464.28421	14052430.0
465.287689	182806.59375
465.644714	54649.160156
480.894409	54778.261719
482.294891	10180460.0
483.298492	128806.101562
483.737793	56434.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114541
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114541
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114541
SCANS=1117
152.832596	20547.310547
464.283905	10752980.0
465.286499	162354.90625
482.294586	7958130.0
483.296814	89635.023438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114543
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114543
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114543
SCANS=1118
132.996002	14700.330078
149.084305	19155.25
170.422195	19006.210938
202.059799	243.119995
414.121796	36030.621094
414.183807	24812.380859
464.284607	10564220.0
465.287994	144741.203125
482.295197	7502743.0
483.298004	90580.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114544
PEPMASS=139.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Protocatechuic aldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114544
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114544
SCANS=1119
53.001999	43478.949219
55.017799	20864.130859
55.053902	28933.369141
63.0229	22393.769531
64.030701	21661.880859
65.033997	323029.8125
65.0383	9703632.0
65.042603	1518752.0
65.0448	354323.8125
66.8909	8050.77002
68.290497	10183.0
74.930603	14283.450195
78.008499	12947.110352
83.048897	31822.919922
83.053902	8559.080078
88.952599	18126.330078
93.033203	2224405.0
93.040604	220936.5
93.0438	83007.523438
110.036003	82957.53125
111.043701	10243100.0
111.0532	810932.125
111.057404	354544.0
113.048897	7882.470215
121.039398	52765.398438
125.059402	167371.203125
135.651093	8274.5
139.038803	3181752.0
139.052002	177752.09375
139.057495	99553.859375
169.088699	10785.959961
173.477707	15629.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114546
PEPMASS=139.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Protocatechuic aldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114546
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114546
SCANS=1120
55.054199	83519.9375
56.1409	43472.890625
60.313099	36591.5
64.0308	41458.171875
65.034103	611111.875
65.0383	17163250.0
65.042603	2731855.0
65.0448	600306.3125
83.049103	91886.203125
91.013199	34734.949219
93.033203	3268282.0
93.040604	330225.5
110.036201	158989.703125
111.043701	21317010.0
111.0532	1686850.0
111.057404	739050.3125
121.039299	99662.34375
125.059402	650603.8125
139.038696	6747042.0
139.051895	370710.09375
139.057693	228467.40625
173.477798	125456.5
175.618103	37143.960938
193.354599	37865.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114548
PEPMASS=139.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Protocatechuic aldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114548
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114548
SCANS=1121
55.054401	60402.871094
61.3046	54690.441406
65.034103	418747.09375
65.0383	12208820.0
65.042702	2194080.0
65.044899	466138.59375
81.032402	59190.921875
83.549599	48174.878906
93.033203	2287925.0
93.040497	254935.90625
110.0364	94758.117188
111.0438	15347130.0
111.053299	1322044.0
111.057602	525180.875
113.010399	57336.378906
121.039803	67272.75
125.059402	461183.40625
139.038696	4790352.0
139.052094	285895.1875
139.057602	142126.59375
148.039505	66299.796875
165.480698	54417.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114550
PEPMASS=139.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Protocatechuic aldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114550
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114550
SCANS=1122
53.1399	68927.460938
65.034103	341442.59375
65.0383	9834364.0
65.042603	1592704.0
65.0448	300642.3125
85.681099	71043.179688
93.033203	1799209.0
93.040298	190623.40625
111.043701	11978300.0
111.0532	916583.875
111.057503	437859.90625
123.562897	69281.34375
125.059402	378647.90625
127.308701	68321.0
136.3927	64410.449219
139.038803	3852732.0
139.051697	217180.90625
140.866592	59081.550781
188.065796	63533.011719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114551
PEPMASS=139.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Protocatechuic aldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114551
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114551
SCANS=1123
50.677799	23405.720703
53.0023	40302.398438
56.934898	23650.080078
65.034103	234916.40625
65.0383	6573119.0
65.042603	1064889.0
65.0448	225160.0
68.753601	22725.919922
83.049301	36423.160156
88.9524	38835.191406
93.033203	1153569.0
93.040497	115448.101562
97.689301	26860.109375
110.036201	56365.058594
111.043701	8301782.0
111.0532	685211.625
111.057503	271167.1875
121.040298	47870.300781
125.059402	274473.09375
139.038803	2446768.0
139.051895	151091.0
139.057495	80989.9375
171.670197	31750.449219
182.172394	25002.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114553
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114553
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114553
SCANS=1124
51.880299	50862.128906
52.018002	1933197.0
52.021099	404528.8125
54.033699	258268.5
67.029297	81623.640625
68.013	195120.0
68.024399	64731.859375
69.008102	298378.3125
79.028801	305945.3125
80.012802	1803266.0
80.0187	212566.59375
82.040199	76339.703125
93.992699	99833.890625
107.035301	132135.796875
110.034698	751844.375
128.045197	961273.625
135.029999	1537493.0
136.014008	31534170.0
136.026596	1849983.0
136.032303	1122696.0
153.040604	22953950.0
153.055801	1156732.0
153.062302	757249.1875
154.024597	1560448.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114555
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114555
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114555
SCANS=1125
52.018002	2135756.0
52.021099	412405.5
54.033699	279915.6875
54.0368	103310.796875
57.5355	47115.171875
67.029198	70476.523438
68.0131	111475.203125
68.024399	89308.710938
69.008003	333487.09375
74.8172	53342.988281
79.028801	329555.8125
80.012802	1921752.0
80.0187	228268.5
82.0401	60024.480469
84.814796	48914.738281
84.959503	56409.179688
88.213203	53359.660156
93.008202	68110.109375
93.992302	84431.523438
107.0354	132592.796875
110.034698	551883.5
122.959	55337.660156
122.9692	55466.78125
128.045197	575178.3125
135.029999	1378528.0
136.014008	26291310.0
136.026703	1549677.0
136.032196	855454.625
150.783707	57988.308594
153.040604	19948100.0
153.055801	1012385.0
153.062195	606317.375
154.024506	1327638.0
177.870407	55236.878906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114556
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114556
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114556
SCANS=1126
52.018002	2244621.0
52.021099	461414.5
54.033699	320283.09375
54.555698	59365.949219
55.822399	48908.230469
58.767899	47275.191406
61.876598	52007.921875
63.180901	57552.261719
68.012901	173761.796875
68.016899	69489.820312
68.0243	70186.992188
69.008102	341905.5
79.028801	421615.5
80.012802	1895893.0
80.0187	237972.5
83.048103	55860.71875
107.035301	109788.101562
110.034698	736492.375
128.045197	743184.3125
135.029907	1458042.0
135.637497	57387.351562
136.013901	28619000.0
136.026596	1726830.0
136.032196	952000.875
153.040497	20572440.0
153.055801	1032566.0
153.062195	642960.125
154.024506	1376098.0
173.4767	146145.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114558
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114558
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114558
SCANS=1127
52.018002	2608807.0
52.021099	527164.8125
54.0336	385486.59375
54.0368	125464.101562
56.143299	69198.460938
57.281898	59673.789062
67.029297	83628.039062
68.0131	149496.90625
68.0243	127041.5
69.008102	527592.125
73.5373	62106.421875
79.028801	403664.40625
80.012802	2146917.0
80.0187	261270.09375
82.039902	145474.5
93.992401	103951.203125
104.613602	56198.628906
107.0354	112679.898438
108.016502	60733.878906
110.034599	934828.625
128.045197	1062485.0
135.029907	1858218.0
135.042297	131380.40625
136.013901	36571020.0
136.026596	2241307.0
136.032196	1190663.0
153.040497	22727210.0
153.055801	1202150.0
153.062195	701045.6875
154.024506	1780238.0
168.039902	93200.59375
173.477707	261623.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114560
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114560
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114560
SCANS=1128
51.010799	73021.46875
52.018002	3074702.0
52.021099	608922.1875
52.022701	110160.5
54.033699	554517.125
54.0368	110848.398438
65.013496	58728.269531
67.028702	183177.296875
68.012901	222642.90625
68.0243	119125.5
69.008102	468851.6875
69.012802	112621.203125
71.111603	52322.128906
79.028801	543819.3125
80.012802	2575320.0
80.0187	297629.1875
82.0401	94183.703125
82.044899	63543.679688
84.959702	78201.640625
93.9925	101189.5
107.035202	139754.90625
110.034698	955252.5
110.043999	65616.796875
127.171097	53449.148438
128.045197	1019691.0
132.029999	55321.46875
135.029999	1800908.0
135.042496	106690.0
136.014008	36922300.0
136.026703	2245048.0
136.032303	1235159.0
153.040604	24124600.0
153.055801	1216691.0
153.062393	767823.1875
154.024597	1739620.0
196.857498	52858.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114562
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114562
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114562
SCANS=1129
54.803501	81676.523438
97.496399	68628.828125
99.759201	59840.96875
106.219101	60220.480469
110.035004	118823.203125
115.992996	63515.988281
128.045197	297166.8125
135.030197	305714.1875
136.014008	13872060.0
136.026794	845342.5
136.032303	435330.3125
153.040604	256505.09375
154.024597	713564.375
173.475693	214005.5
206.137604	65252.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114563
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114563
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114563
SCANS=1130
53.197201	64418.269531
54.446098	58992.238281
69.284599	62969.851562
110.035202	129863.796875
128.045197	442946.59375
135.029999	305490.8125
136.013901	17206710.0
136.026703	1027000.0
136.032196	626061.3125
153.040604	472187.59375
154.024597	880234.875
173.500702	165167.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114565
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114565
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114565
SCANS=1131
62.549702	68165.882812
82.778999	80818.921875
95.345497	86890.523438
103.935699	73345.03125
110.035004	172954.59375
120.151001	90616.65625
128.045303	421682.1875
135.029907	247107.296875
136.013901	16348030.0
136.026596	988511.5
136.032196	559772.8125
142.629501	88717.179688
153.040497	324474.0
154.024506	748614.3125
173.474899	160775.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114567
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114567
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114567
SCANS=1132
68.0495	76939.5625
110.034798	94519.289062
115.789101	75263.859375
128.045197	241862.203125
135.029999	198776.703125
136.013901	11273240.0
136.026703	623660.8125
136.032196	383372.8125
153.040894	214340.5
154.024506	511812.09375
173.498993	150468.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114568
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114568
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114568
SCANS=1133
55.921501	42970.820312
56.503899	52825.109375
61.176998	41747.820312
61.861401	42529.359375
62.245098	46532.980469
65.433502	45610.128906
71.128304	49797.488281
71.829002	44587.519531
84.685699	45235.53125
97.762901	54906.230469
101.421501	51727.070312
110.034897	74164.578125
128.045807	116931.203125
132.382294	46120.960938
135.030396	93707.140625
136.014008	5515526.0
136.026794	303903.1875
136.031799	196038.09375
142.296494	47878.53125
146.894394	46789.46875
153.041199	112836.703125
154.024597	257327.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114570
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114570
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114570
SCANS=1134
52.017899	57688.011719
54.0336	20155.449219
61.210701	4214.009766
67.0289	6072.259766
67.910301	3894.01001
68.013	3572.969971
69.008102	9268.339844
79.028702	8913.80957
80.012703	31219.369141
110.034599	30385.470703
128.045303	30073.119141
135.030106	21963.490234
135.804398	6539.740234
136.014008	412273.09375
136.218796	3965.219971
136.229095	5816.609863
153.040695	206624.796875
153.194595	3639.02002
154.024597	22157.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114571
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114571
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114571
SCANS=1135
52.017899	70044.453125
54.033501	24983.289062
54.1231	3581.300049
54.570801	3241.189941
58.1791	3236.639893
67.028801	10757.5
68.012802	7150.890137
69.007896	8661.240234
79.028603	11362.429688
79.198402	3965.570068
80.0084	4096.549805
80.012703	49895.921875
93.008499	4338.580078
105.192101	3628.01001
110.034599	41292.929688
128.045105	40077.199219
135.029907	26212.570312
135.804199	7060.060059
136.013794	532652.625
136.228806	5846.149902
140.442902	3836.889893
153.040497	222330.203125
154.024399	26034.25
168.845703	3274.689941
173.5159	5210.970215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114573
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114573
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114573
SCANS=1136
52.017899	56226.558594
54.033501	19684.050781
56.600498	4729.72998
57.390301	3429.429932
67.0289	4730.540039
68.012604	3855.669922
69.007896	9291.259766
79.028801	11928.69043
80.012703	39736.230469
110.034599	32659.230469
114.850899	3822.659912
128.045105	32413.210938
133.536606	3625.77002
135.029907	21083.820312
136.013901	438356.6875
153.040497	177483.09375
154.024597	22001.449219
162.822693	3514.629883
165.502502	3764.149902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114574
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114574
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114574
SCANS=1137
52.017899	51701.710938
54.033501	15293.700195
67.028603	4824.359863
68.012802	4160.290039
69.007896	11970.320312
72.1054	4565.680176
79.028702	9402.80957
80.012604	31137.529297
82.040001	5109.470215
89.976196	3524.810059
92.4561	3463.449951
93.794197	3273.76001
105.626701	3470.0
110.0345	27960.640625
126.211098	3747.0
128.045105	28632.169922
135.029907	18219.060547
136.013794	397060.0
153.040497	154488.5
154.024399	20278.0
173.500198	4304.600098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114576
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114576
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114576
SCANS=1138
51.071098	3031.560059
52.018002	54654.011719
54.0336	17363.179688
54.553299	3868.629883
67.0289	6885.100098
68.012802	5897.370117
69.008301	6979.419922
79.028999	8042.5
80.012802	31889.339844
98.883301	3484.580078
110.0345	26315.070312
128.044998	33862.980469
135.029602	19059.960938
136.013794	394576.90625
146.377502	3632.679932
153.040405	124729.101562
154.024307	17500.589844
173.498001	5193.930176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114578
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114578
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114578
SCANS=1139
74.6269	3614.399902
75.239601	3279.429932
110.035202	6174.720215
122.526703	3551.300049
128.044693	9395.379883
135.029205	3945.330078
135.095398	3523.620117
136.013901	141734.796875
154.0242	5768.75
193.008698	4174.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114579
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114579
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114579
SCANS=1140
65.557404	3110.050049
81.367401	3558.949951
110.035103	8847.349609
128.045807	9668.360352
136.014008	179086.796875
153.040405	3844.27002
173.516693	4020.47998
203.449402	3692.610107
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114581
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oxypurinol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114581
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114581
SCANS=1141
51.6488	3847.540039
55.8367	3461.919922
56.717201	3169.01001
61.837799	3269.419922
73.764	3231.48999
110.034599	5244.410156
113.051102	3725.620117
128.0457	8940.200195
135.030106	3767.949951
136.014008	213411.296875
153.638306	3853.01001
154.025604	4557.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114582
PEPMASS=157.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IAN - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC#N
INCHI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114582
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114582
SCANS=1142
50.015499	28017.240234
51.023201	52178.320312
52.0186	12415.740234
52.0313	8044.669922
55.862801	7500.689941
62.015499	20158.320312
63.023399	49230.109375
64.031097	16343.879883
66.046501	13056.5
75.0233	14353.169922
76.031601	11459.139648
77.038597	118197.101562
89.038498	719228.1875
89.045303	76716.15625
90.046303	3284331.0
90.053299	352260.3125
90.056503	120588.101562
95.049004	702934.8125
95.056602	65083.980469
95.059898	32788.710938
102.046402	83540.421875
103.0541	1598960.0
103.062698	138793.203125
103.066597	56403.660156
104.049797	27754.720703
105.044601	413051.09375
105.053398	34763.359375
108.056801	36910.941406
113.020401	12326.660156
116.0495	99922.679688
117.057198	21861930.0
117.067497	1632319.0
117.071999	738751.3125
128.049698	245182.09375
129.046097	17052.589844
129.057602	43624.710938
129.068207	12176.629883
129.069794	9680.660156
130.065094	29537670.0
130.077103	1887799.0
130.082199	977095.875
131.0681	29799.470703
146.060104	124087.601562
156.063797	74587.90625
157.076202	2349306.0
157.092102	105575.101562
157.098907	82356.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114584
PEPMASS=157.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IAN - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC#N
INCHI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114584
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114584
SCANS=1143
50.015499	32749.710938
51.023201	53542.941406
52.0186	16668.859375
55.352901	8905.179688
62.015598	15975.480469
63.023399	44642.78125
64.030998	20180.0
64.2696	8478.519531
66.0466	10497.160156
75.023399	11878.389648
77.038597	152792.296875
79.055	15235.650391
89.038399	720056.375
89.045303	75778.648438
90.046204	3244544.0
90.0532	341920.3125
90.056503	117552.101562
95.049004	638898.3125
95.056602	64006.410156
102.046303	75482.960938
103.0541	1532410.0
103.062698	133820.796875
103.066704	49990.890625
104.050201	19195.960938
105.044601	415560.40625
108.056702	41406.089844
116.0494	110990.0
117.057198	24556660.0
117.067497	1815254.0
117.071999	814043.8125
128.049606	264836.8125
128.061295	13358.950195
129.046402	13555.349609
129.057404	43731.550781
130.065094	33032820.0
130.077103	2091093.0
130.082199	1088110.0
131.068207	18905.830078
146.060104	125680.296875
156.063797	75381.039062
157.076096	2511641.0
157.091904	116305.601562
157.098999	88282.453125
202.077698	1043.380005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114585
PEPMASS=157.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IAN - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC#N
INCHI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114585
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114585
SCANS=1144
51.022999	157063.796875
59.272701	108423.703125
62.560501	109611.0
63.0005	104482.796875
70.230797	100169.296875
77.039001	134215.203125
89.0383	1371585.0
90.046097	6087636.0
90.0532	624366.625
94.101402	105146.398438
95.048897	1414248.0
102.046204	133194.203125
103.054001	2941193.0
105.044403	1042150.0
116.050301	201878.203125
117.057098	45081288.0
117.067497	3237824.0
117.0718	1519558.0
128.049393	415340.8125
130.065002	60323500.0
130.077103	3612439.0
130.082001	2045021.0
146.060196	295590.0
156.064194	163199.59375
157.076004	4729059.0
203.647003	114315.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114587
PEPMASS=157.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IAN - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC#N
INCHI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114587
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114587
SCANS=1145
56.185501	98986.90625
77.038696	160030.703125
79.350998	102524.601562
80.567398	102288.898438
89.038399	1157267.0
90.046097	4759225.0
90.053101	526281.375
95.048897	1149617.0
103.053902	2231730.0
105.044502	782066.3125
113.8806	95054.023438
116.049202	198912.703125
117.056999	37818872.0
117.067497	2445068.0
117.071701	1278958.0
128.0495	422855.90625
130.064896	52634072.0
130.076996	2976868.0
130.081894	1742770.0
134.810394	119441.796875
145.316696	117089.703125
146.060104	152506.0
148.945694	103252.5
157.075897	4018681.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114589
PEPMASS=157.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IAN - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC#N
INCHI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114589
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114589
SCANS=1146
51.124699	73398.15625
53.5532	101536.5
76.421402	82731.226562
77.038498	123207.898438
89.0382	615938.1875
90.045998	3112130.0
90.0532	389319.40625
95.048698	686087.625
102.0466	115628.703125
103.053802	1462082.0
103.062302	139785.703125
105.044403	451040.1875
116.049202	133343.5
117.0569	23621340.0
117.067299	1848191.0
117.0718	785824.8125
118.464996	76935.09375
128.048996	272432.90625
130.064804	32438480.0
130.076996	2096942.0
130.081894	1059052.0
138.684402	89037.539062
142.669998	73277.273438
146.059494	143638.90625
157.075806	2462312.0
162.113998	82249.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114590
PEPMASS=157.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IAN - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC#N
INCHI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114590
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114590
SCANS=1147
70.084297	119369.796875
77.038902	136731.203125
81.235703	101315.898438
109.460197	112773.398438
117.057098	182873.0
120.611	109278.101562
130.064896	69751344.0
130.076996	3874516.0
130.081894	2265075.0
169.3992	106997.101562
173.496994	472297.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114592
PEPMASS=157.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IAN - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC#N
INCHI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114592
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114592
SCANS=1148
51.562698	90922.8125
61.9617	85074.703125
88.771202	106354.5
127.584503	107924.796875
130.064896	35427472.0
130.076996	2104210.0
130.081894	1138218.0
155.078598	86536.21875
160.257706	98141.851562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114593
PEPMASS=157.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IAN - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC#N
INCHI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114593
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114593
SCANS=1149
59.041698	41953.371094
60.764801	45655.988281
65.384697	40081.839844
67.954597	45908.46875
79.906601	44293.449219
117.069504	43414.378906
130.064804	22521950.0
130.076904	1235126.0
130.081802	754997.1875
168.690994	49457.941406
173.495895	79125.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114595
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114595
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114595
SCANS=1150
51.0228	16013190.0
55.014599	12674330.0
55.017601	377988096.0
55.021	74910920.0
55.0228	13423160.0
55.9161	4200494.0
57.033298	80890000.0
57.0368	17185140.0
59.646099	4524194.0
65.038399	12862840.0
77.038498	15869890.0
79.053902	197926304.0
79.0597	25924480.0
89.038101	4922928.0
91.054001	116988800.0
91.060898	12621000.0
95.048798	196577696.0
95.056503	19807970.0
102.045998	18951450.0
103.053902	141284000.0
103.062401	11890900.0
105.044403	137488192.0
105.069603	248618896.0
105.0784	21314480.0
107.048798	433881088.0
107.057999	34443260.0
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115.054001	105666000.0
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117.069603	17008470.0
119.048897	18511060.0
119.057999	5707651.0
120.056702	36240928.0
121.0644	32789500.0
130.041199	6877687.0
131.049103	34551740.0
133.064606	91569040.0
133.076508	4736127.0
135.0802	307215104.0
135.092896	18337070.0
139.933105	4539598.0
143.060303	8735944.0
145.064606	144917296.0
145.0784	7755058.0
147.044006	10962840.0
163.075195	312390688.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114597
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114597
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114597
SCANS=1151
51.0228	12572190.0
51.025398	5331367.0
55.0144	17881470.0
55.017601	393986496.0
55.021	80260304.0
55.0228	12523720.0
57.033298	89453088.0
57.0368	16582280.0
65.038597	11697150.0
65.041901	4034313.0
77.0383	16986640.0
78.046501	6721793.0
79.053902	198384400.0
79.0597	24920260.0
89.038498	7445480.0
91.053902	128904800.0
91.060799	11878110.0
92.062302	8200500.0
94.041496	5774712.0
95.048798	202657600.0
95.056396	20487220.0
102.045998	20489660.0
103.053802	134147696.0
105.044403	149539104.0
105.0532	13586660.0
105.069504	256920000.0
105.0783	22264630.0
107.048798	456756000.0
107.057999	40126872.0
115.053902	114629104.0
115.063499	8716843.0
117.069702	16178640.0
119.049103	21078540.0
120.056702	40596592.0
121.064499	30729790.0
130.041397	8974945.0
131.048904	31386240.0
131.486496	4310944.0
133.064499	109206096.0
135.080093	343998592.0
135.092804	22190800.0
143.060501	12278400.0
145.064499	136200896.0
145.078293	6703562.0
147.044495	8150812.0
155.061707	5067953.0
163.075104	299877696.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114598
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114598
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114598
SCANS=1152
51.0228	11663330.0
51.025299	6878975.0
52.007401	5182132.0
55.017601	415389600.0
55.021	81603152.0
55.0228	15407070.0
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57.0368	15529730.0
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77.0383	21510170.0
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91.054001	150189600.0
91.060799	16580700.0
94.041298	8983302.0
95.048798	247567200.0
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102.045898	16138320.0
103.053902	161944496.0
103.0625	14515270.0
105.044403	162338896.0
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105.0784	22861140.0
107.048798	519243712.0
107.057999	41660752.0
107.061798	19372100.0
115.054001	113569296.0
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119.048897	23599000.0
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120.056801	44474232.0
121.064499	36066112.0
130.041595	5917493.0
131.049103	33418220.0
133.064499	120671104.0
133.076401	6252741.0
135.0802	387904192.0
135.092804	21114850.0
135.098495	14612270.0
143.060303	15502310.0
145.064606	164122800.0
145.078201	9837671.0
147.044998	10203320.0
147.663895	4479570.0
155.059799	5273499.0
163.075195	334146304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114600
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114600
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114600
SCANS=1153
51.022999	8900226.0
54.485401	4709989.0
55.017601	317546816.0
55.021	61865780.0
57.033199	76779048.0
57.0368	13940220.0
63.458199	4859832.0
65.038399	10471620.0
68.358299	4054682.0
72.237198	4164775.0
72.357803	4751605.0
75.560402	5025873.0
77.0383	18528860.0
77.142601	5146527.0
79.053902	185439392.0
79.059601	23866160.0
89.038498	5431268.0
91.053902	103392304.0
91.060898	11011940.0
92.061996	7685763.0
95.048798	203098400.0
95.056396	21138010.0
102.045998	17281110.0
103.053802	130059504.0
105.044296	132297200.0
105.069504	221155904.0
105.0783	19075050.0
107.048798	393465888.0
107.057999	30787450.0
110.4105	4623982.0
113.015198	4977946.0
115.054001	88290240.0
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119.048798	18014150.0
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120.056702	35425240.0
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131.048798	22388480.0
132.057907	6442446.0
133.064606	101871104.0
134.072205	5570444.0
135.0802	317534112.0
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143.060898	9467209.0
145.064606	118357600.0
147.044403	7416748.0
163.075195	285589312.0
173.477203	8794056.0
206.312195	5168206.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114601
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114601
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114601
SCANS=1154
51.022999	7879572.0
55.017601	322841216.0
55.021	62157320.0
55.0228	12275470.0
55.747101	3655933.0
57.033298	62032340.0
57.0368	10745550.0
57.946201	3762986.0
60.036701	3609912.0
65.038696	7195752.0
75.644302	4575723.0
76.933998	5150455.0
77.038399	15337560.0
79.053902	176779200.0
79.0597	20692480.0
89.038399	7974121.0
91.053902	107118800.0
91.060799	9471096.0
93.966797	4716175.0
94.041298	9486498.0
95.048798	206781408.0
95.056297	21106430.0
102.045998	18050600.0
103.053902	124812496.0
105.044403	132697200.0
105.069603	251069696.0
105.0784	19408610.0
107.048798	386687104.0
107.057899	30879910.0
107.062103	12426720.0
109.065002	4277999.0
115.053902	105621696.0
117.069702	13365100.0
119.048897	19961510.0
120.056602	32191180.0
121.064499	24640980.0
127.0466	3662882.0
130.041306	9218350.0
131.048798	31225900.0
133.064499	89467912.0
135.080093	283515104.0
135.092697	17515120.0
143.060501	10927680.0
145.064606	133245504.0
145.078598	5707813.0
147.044098	14144260.0
163.075195	269808896.0
173.496201	7699603.0
191.6129	4343528.0
199.178894	4096866.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114603
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114603
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114603
SCANS=1155
50.515598	2951289.0
51.6175	3318504.0
55.0177	117650096.0
55.021	21243130.0
55.312901	3583646.0
58.772999	3374452.0
73.817497	3117634.0
91.054199	3552295.0
100.3489	2802913.0
105.070099	6442064.0
107.048897	422663808.0
107.057999	31399820.0
107.061699	13105050.0
117.070198	6343924.0
119.048897	14956390.0
121.064598	61980512.0
133.064606	249463392.0
133.077194	13300570.0
135.080307	868699904.0
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135.098297	29101830.0
145.064697	576481600.0
145.078705	26264520.0
145.084702	21208810.0
163.076797	5318638.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114604
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114604
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114604
SCANS=1156
55.017601	136937296.0
55.021099	26127870.0
55.5508	4749632.0
71.909203	6334373.0
79.625	4552335.0
87.162697	4983383.0
93.606796	4846845.0
105.069702	10515570.0
107.048897	466412096.0
107.057899	37728208.0
107.062302	14590010.0
119.049202	13815280.0
121.064598	71024016.0
133.064606	290498112.0
133.077103	16323880.0
135.0802	954650112.0
135.092896	52920160.0
135.098206	33110150.0
145.064697	642055872.0
145.078796	30855580.0
145.084702	23937080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114606
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114606
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114606
SCANS=1157
55.017601	121947904.0
55.021	22869270.0
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107.048897	390093696.0
107.057899	29946870.0
107.930702	4514102.0
119.049004	12595570.0
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133.064606	231225792.0
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135.0802	806002816.0
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135.098206	25350860.0
145.064697	526221088.0
145.078796	25603310.0
145.084702	19767450.0
150.079697	4300446.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114607
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114607
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114607
SCANS=1158
54.1703	4354953.0
55.017601	91852176.0
55.021	19213590.0
63.090698	4474934.0
70.8274	4257824.0
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105.069702	5453076.0
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107.0578	26217850.0
107.0616	14738990.0
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145.084595	18630290.0
163.074997	5150370.0
192.5905	4660705.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114609
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114609
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114609
SCANS=1159
51.439999	3587320.0
51.890999	3690355.0
52.455002	4130384.0
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107.048798	215694208.0
107.0578	14225570.0
111.489304	3628417.0
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145.064606	287422688.0
145.078796	14459300.0
161.318893	3355736.0
205.346603	4120237.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114611
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114611
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114611
SCANS=1160
50.015301	11163.519531
51.022701	68124.117188
52.2752	7417.009766
53.8769	7637.290039
55.017502	2296889.0
57.033199	522398.1875
65.0383	53579.429688
77.0382	416810.40625
78.046097	14177.660156
79.053802	1171602.0
89.038101	34155.769531
91.053802	605045.125
92.025398	10419.910156
92.061501	28754.509766
93.069702	8735.459961
94.041	19107.900391
95.048698	914223.0
102.046097	72568.890625
103.053802	669968.3125
105.044403	545801.625
105.069504	1335416.0
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118.064598	29101.359375
119.041702	8229.950195
119.048698	92044.90625
120.056602	179317.09375
121.0644	125407.601562
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132.0569	15658.570312
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143.059296	12171.759766
145.064407	479126.40625
147.043503	40907.429688
155.060303	10626.929688
163.075104	505374.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114612
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114612
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114612
SCANS=1161
51.022598	52847.890625
53.0131	13000.259766
55.017502	1522710.0
57.033199	357133.09375
65.0382	31908.859375
73.286697	8178.680176
77.0382	285343.3125
78.0457	10863.339844
79.053802	797115.375
83.400398	8476.30957
89.0383	17692.759766
91.053802	429204.8125
92.061501	22757.800781
94.041	11616.799805
95.048698	640533.625
102.046097	57327.53125
103.053902	501391.6875
105.044403	361489.6875
105.069504	930736.625
106.041496	8941.469727
107.048798	1386289.0
115.053802	366072.3125
117.069504	46287.089844
118.064796	19285.869141
119.048698	57023.449219
120.056602	118027.398438
121.0644	86362.429688
130.041	18552.580078
131.039993	8047.640137
131.048706	87792.398438
133.064499	258780.59375
135.080093	810380.1875
145.064499	343353.3125
147.043793	26366.669922
155.060104	14086.580078
156.743698	8227.089844
163.075104	322560.1875
204.593002	8221.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114614
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114614
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114614
SCANS=1162
51.0228	51388.679688
55.0177	1631262.0
57.033401	379606.8125
60.245399	21607.800781
65.038597	45314.988281
77.038498	162601.703125
78.046097	28434.880859
79.0541	826182.625
91.0541	485935.1875
92.061897	35245.179688
95.048897	768437.3125
102.046303	48013.941406
103.0541	501721.1875
105.037804	31570.869141
105.044701	426448.09375
105.062202	42560.628906
105.069801	989793.125
107.049004	1295552.0
115.0541	391204.59375
117.069901	49666.78125
118.065102	39754.589844
119.049301	55384.679688
120.056801	132420.59375
121.064796	82235.789062
131.049194	90598.820312
133.064804	279929.59375
135.080399	756776.1875
145.064804	343365.3125
147.044403	41127.730469
155.060104	20286.900391
163.0755	331373.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114617
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114617
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114617
SCANS=1163
51.0228	46390.019531
55.0177	1441111.0
57.030499	18175.789062
57.033298	302788.6875
63.1954	13269.969727
65.0383	40712.230469
73.1698	12479.339844
77.0383	166375.09375
78.627296	12057.959961
79.054001	764906.8125
91.054001	431922.90625
92.062103	21137.080078
95.048798	694217.375
102.046303	45513.269531
103.054001	426336.0
105.044502	408159.59375
105.069702	852316.125
107.048897	1289911.0
115.046097	21475.689453
115.054001	299602.09375
117.069397	34184.390625
118.065102	23817.599609
119.048897	62452.890625
120.056702	128927.296875
121.064697	73864.039062
130.040802	19363.410156
131.049194	86439.328125
133.064606	234169.796875
135.080307	727418.3125
135.0923	34614.679688
145.053101	20875.109375
145.064499	286820.09375
147.043594	21999.269531
150.194794	15095.320312
155.061005	21206.939453
163.075302	285046.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114619
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114619
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114619
SCANS=1164
50.010899	9152.860352
51.022701	29104.099609
51.552601	7849.560059
55.017601	995949.5
57.033298	217589.0
63.297501	7978.089844
65.0383	26118.919922
77.0383	171148.59375
79.053902	541568.1875
89.0382	11739.290039
91.053902	260281.5
92.061699	11695.799805
95.048698	394663.40625
99.8452	8246.099609
102.045898	24464.589844
103.046402	14477.400391
103.053902	294399.6875
105.044502	254067.0
105.069603	611754.875
107.048798	931294.625
111.193298	10386.089844
115.053802	218524.5
117.069397	29920.810547
118.0653	13943.980469
119.048798	37002.21875
120.056602	88285.640625
121.0644	49084.050781
125.910301	7330.620117
131.048996	48104.769531
131.424805	8781.929688
133.064499	169392.40625
135.080093	555908.125
136.492401	7543.299805
143.059799	12160.169922
145.064499	210072.59375
147.044098	16825.519531
163.075195	260394.703125
182.314804	10221.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114620
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114620
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114620
SCANS=1165
55.0177	659935.375
56.945702	7581.049805
63.501701	7394.950195
64.454803	7395.689941
65.936996	6630.850098
75.178497	7574.350098
105.069801	18143.099609
107.049004	1526504.0
117.069397	14343.620117
119.048897	43959.839844
120.0569	9207.769531
120.406502	7891.870117
121.064499	208249.09375
131.048706	10043.370117
133.053101	16905.140625
133.064606	771674.125
135.080307	2612549.0
145.064606	1645021.0
196.214493	7750.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114622
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114622
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114622
SCANS=1166
53.253399	16721.539062
55.017601	610069.5
56.021301	17211.279297
68.4972	16244.259766
82.307602	15645.200195
91.348701	16508.109375
105.069199	23000.029297
107.048698	1447163.0
109.728699	18647.810547
114.706497	16686.230469
119.048798	37008.589844
121.0644	190191.59375
133.064407	704752.375
135.080002	2536246.0
145.064301	1564972.0
145.075394	20598.730469
145.078293	36820.550781
150.5961	18266.099609
157.607498	16466.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114624
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-2-Methoxycinnamaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1/C=C/C=O
INCHI=InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
INCHIAUX=KKVZAVRSVHUSPL-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114624
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114624
SCANS=1167
55.017601	329961.40625
59.3092	7159.410156
105.069199	11185.469727
107.048798	774640.625
117.069298	7596.669922
119.048698	27905.25
121.064499	118542.0
133.064499	407451.8125
133.809006	8204.950195
135.080093	1377921.0
145.064407	919355.1875
176.465607	8236.200195
187.1017	8066.5
198.6241	6799.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114626
PEPMASS=169.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DC2810000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)OC
INCHI=InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
INCHIAUX=LKUDPHPHKOZXCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114626
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114626
SCANS=1168
53.038601	3922057.0
55.018002	2135922.0
55.054199	3014213.0
55.729198	1870623.0
65.038498	3920798.0
66.046097	19539770.0
66.0504	2983417.0
67.053902	10638750.0
68.025497	8597156.0
68.029602	3693801.0
68.997299	2317018.0
77.039001	2225447.0
79.017502	14248720.0
79.054001	8078656.0
81.033096	8361360.0
81.070099	2466479.0
83.048798	24544640.0
92.025299	6187311.0
93.0336	2844078.0
94.0411	9179306.0
95.048798	40163220.0
95.056198	4126507.0
96.056602	44444048.0
96.064102	4635923.0
97.064499	89809640.0
97.072403	7798645.0
105.044403	13121590.0
107.012398	14550170.0
107.049004	1713634.0
108.057098	2552408.0
109.028297	2162947.0
109.0644	18274410.0
111.043701	129505400.0
111.053299	9903887.0
122.035896	43711920.0
123.043701	37414080.0
124.052002	5219425.0
125.059402	34554048.0
126.0672	169231504.0
126.078697	11306270.0
135.055206	4751003.0
138.067307	69407584.0
138.079895	3491465.0
139.038803	8447556.0
139.075104	5819541.0
153.054092	1875756.0
154.062302	66106280.0
155.070007	19337480.0
169.0858	764285504.0
169.103195	34302500.0
169.110901	24414620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114627
PEPMASS=169.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DC2810000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)OC
INCHI=InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
INCHIAUX=LKUDPHPHKOZXCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114627
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114627
SCANS=1169
53.038399	5961751.0
53.370098	1654042.0
55.054199	3948324.0
65.038399	4854996.0
66.046097	19799080.0
67.053902	12546750.0
68.025497	9231269.0
77.038597	2301114.0
77.148804	1766506.0
78.046402	2286601.0
79.017502	12475880.0
79.054001	7688570.0
81.033203	7818734.0
81.070396	2476300.0
83.048897	26412280.0
83.055	2867896.0
92.025398	7215463.0
92.031097	2126643.0
93.033302	2729533.0
94.040901	6119391.0
95.048798	32732770.0
95.056198	3549509.0
96.056702	38910720.0
96.064301	3061663.0
96.084999	2092852.0
97.064499	94637032.0
97.072403	9135204.0
105.044403	13739170.0
107.012398	15244600.0
109.028	3493078.0
109.064499	13940280.0
109.073502	3422375.0
111.043701	124654800.0
111.0532	9967248.0
122.035896	42303960.0
123.0438	34215608.0
124.051598	5052515.0
125.059402	30904510.0
126.067299	138786800.0
126.078499	9096965.0
135.055405	2938050.0
138.067398	59461600.0
138.080399	2607538.0
139.038498	6954821.0
139.075302	3194614.0
154.062195	52526560.0
155.070007	17698160.0
169.0858	738697408.0
169.103302	34019320.0
169.110794	22967590.0
180.834503	2347186.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114629
PEPMASS=169.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DC2810000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)OC
INCHI=InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
INCHIAUX=LKUDPHPHKOZXCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114629
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114629
SCANS=1170
50.355202	1657527.0
53.038101	6269758.0
55.053902	2414753.0
65.038002	6773757.0
66.045799	18992510.0
67.053497	13578250.0
68.025101	8390889.0
68.028702	2199976.0
77.038002	2587340.0
79.017197	14016780.0
79.053497	7138191.0
81.0327	6986918.0
83.048401	31631700.0
92.025101	5918844.0
93.032997	2868409.0
94.040497	7370027.0
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96.056297	46640420.0
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105.043999	14885500.0
107.012001	17011790.0
108.056396	3527015.0
109.064102	14078330.0
111.043297	135022000.0
122.0355	46132512.0
123.043404	42841820.0
124.051598	4763066.0
125.059097	34705860.0
126.066902	159462096.0
135.054398	7220750.0
138.066895	67888752.0
139.038406	8347612.0
139.074707	3849704.0
152.072495	1741054.0
154.061905	60064208.0
155.069794	17856070.0
160.588501	1732997.0
169.085495	741425600.0
185.737198	1888248.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114631
PEPMASS=169.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DC2810000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)OC
INCHI=InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
INCHIAUX=LKUDPHPHKOZXCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114631
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114631
SCANS=1171
53.038399	5818206.0
55.054199	2054317.0
65.038597	4078755.0
65.042	2075883.0
66.046204	17133730.0
67.054001	10422820.0
68.025497	7760046.0
77.038803	2018311.0
78.046303	2942014.0
78.051399	1505235.0
79.017601	13009330.0
79.0541	6548754.0
81.033203	6465761.0
81.070099	1944633.0
83.048897	27536880.0
83.054901	2280692.0
92.025497	7351617.0
93.033302	2239637.0
94.041	7124358.0
94.047203	3061139.0
95.048897	32374420.0
95.056396	2886319.0
96.056702	36995680.0
96.064301	3454154.0
97.064499	83564704.0
97.072403	8017264.0
98.9291	1758014.0
105.044502	13200250.0
107.012497	13638190.0
108.056801	2103751.0
109.064598	14211510.0
110.036301	2078355.0
111.0438	116730800.0
111.053398	9321444.0
122.036003	38304528.0
123.0438	35848008.0
124.052299	3965117.0
125.059502	26130230.0
126.067299	139101504.0
126.078697	9568853.0
135.055206	5634543.0
138.067398	60211940.0
138.080399	3266223.0
139.038895	8485905.0
139.076202	3265621.0
145.864594	1774108.0
154.062302	58081420.0
155.070099	17525720.0
165.760895	1886662.0
169.085907	660784128.0
169.103302	30746530.0
169.110901	20312950.0
205.506897	1902058.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114632
PEPMASS=169.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DC2810000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)OC
INCHI=InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
INCHIAUX=LKUDPHPHKOZXCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114632
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114632
SCANS=1172
53.038502	3775534.0
53.0411	2103397.0
55.054199	1770064.0
65.038399	3925469.0
66.046097	16003420.0
66.050499	2504419.0
66.351601	1451854.0
67.054001	8193235.0
68.025398	4889440.0
75.021004	1565513.0
77.038498	4295248.0
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96.056702	30900630.0
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105.044403	11021160.0
107.012398	12824120.0
108.056999	2344447.0
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111.0438	94285184.0
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122.036003	37918872.0
123.0438	29014610.0
124.052902	2867873.0
125.059502	25118660.0
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135.054993	5744212.0
137.059402	1717898.0
138.067398	48808088.0
138.080307	2335775.0
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154.062302	50344520.0
155.070099	14115010.0
162.127197	1512638.0
169.0858	540142208.0
169.103302	24226650.0
169.110901	17194860.0
173.478394	2331428.0
184.750793	1616705.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114634
PEPMASS=169.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DC2810000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)OC
INCHI=InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
INCHIAUX=LKUDPHPHKOZXCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114634
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114634
SCANS=1173
53.037701	876290.3125
53.480099	823899.625
54.077	923660.6875
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95.048798	936090.625
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108.616402	1092168.0
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110.778198	996486.1875
122.036102	3787821.0
124.052299	1285329.0
125.059502	3145684.0
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135.055801	1322904.0
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138.067398	57166680.0
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154.062302	61462380.0
154.077499	3591438.0
155.070099	24219010.0
169.0858	132787800.0
169.103302	6195196.0
169.110504	3897647.0
188.385696	922303.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114636
PEPMASS=169.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DC2810000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)OC
INCHI=InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
INCHIAUX=LKUDPHPHKOZXCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114636
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114636
SCANS=1174
52.261398	1699503.0
68.853699	1382056.0
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109.0644	6841238.0
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122.035896	6242916.0
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125.0597	4485002.0
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159.230896	1606806.0
169.0858	151958592.0
169.110703	4978346.0
171.591202	1443522.0
190.932999	1591454.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114637
PEPMASS=169.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DC2810000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)OC
INCHI=InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
INCHIAUX=LKUDPHPHKOZXCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114637
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114637
SCANS=1175
50.828602	2088081.0
50.831299	1790842.0
64.616699	1821123.0
94.122002	2117204.0
109.064598	5285618.0
113.127098	1957931.0
122.035797	5753699.0
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154.062302	66049480.0
155.070099	31772810.0
157.929306	2033902.0
160.654999	2122314.0
169.0858	155635696.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114639
PEPMASS=169.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DC2810000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)OC
INCHI=InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
INCHIAUX=LKUDPHPHKOZXCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114639
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114639
SCANS=1176
59.631699	1583758.0
67.245399	1455002.0
67.977997	1574121.0
109.064903	2078222.0
122.036201	3012464.0
125.059998	3088182.0
126.0672	4602587.0
134.029907	1841536.0
138.067398	43201660.0
138.0802	2539300.0
139.075302	4389394.0
148.478607	1300774.0
154.062302	39468472.0
155.070007	17993280.0
169.0858	84853472.0
177.181396	1666218.0
181.253693	1556761.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114641
PEPMASS=169.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DC2810000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)OC
INCHI=InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
INCHIAUX=LKUDPHPHKOZXCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114641
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114641
SCANS=1177
55.054001	24488.830078
65.0383	22804.720703
66.045998	78689.773438
66.049599	17365.080078
67.0541	45528.738281
68.025398	38670.089844
77.0383	22907.359375
78.457901	19079.830078
79.017303	65522.390625
79.0541	28445.210938
81.033401	32641.480469
83.048798	63953.789062
92.025002	29850.839844
94.040901	35292.28125
95.048698	148240.796875
96.056503	170631.09375
97.058098	26411.009766
97.064301	367126.40625
104.227402	18380.759766
105.044502	41847.148438
107.012398	72008.09375
109.0644	45165.589844
111.043701	504668.09375
122.035896	200662.5
123.043701	143075.0
125.059402	110260.703125
126.0672	496675.09375
138.067307	193825.09375
154.062103	191272.09375
155.070099	64006.410156
169.085693	1660175.0
191.168793	17978.599609
193.313995	20153.419922
203.824799	22301.970703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114642
PEPMASS=169.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DC2810000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)OC
INCHI=InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
INCHIAUX=LKUDPHPHKOZXCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114642
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114642
SCANS=1178
53.038502	12720.120117
59.179001	5712.0
65.038498	17479.640625
66.046097	50872.390625
67.053902	31092.009766
68.025398	22769.630859
77.038803	13140.450195
78.0466	7157.330078
79.017502	31972.210938
79.053802	19513.119141
81.033096	19159.480469
83.048798	60221.539062
92.025497	13896.280273
93.033401	6641.47998
94.041199	13922.799805
95.048798	68691.148438
96.056702	77993.320312
97.0644	170834.0
101.706001	6061.930176
105.045197	13125.870117
106.579597	6173.02002
107.012299	26030.169922
107.049301	8842.150391
109.064301	26912.529297
111.0438	243585.0
111.977997	6536.919922
115.053902	142436.59375
116.049599	13628.769531
122.035896	83942.523438
123.0438	54543.820312
124.051903	7155.740234
125.059402	51614.578125
126.067299	273445.8125
138.0672	112257.398438
139.038498	11214.75
140.0495	11403.429688
142.064804	96091.273438
147.694901	7890.680176
154.062103	90610.703125
155.069901	29750.759766
160.075607	65462.25
169.0858	810030.5
196.056396	5686.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114644
PEPMASS=180.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114644
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114644
SCANS=1179
53.002201	66334.953125
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58.318199	54803.460938
58.991199	251518.296875
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59.000401	322000.0
61.006599	788571.875
61.010399	20811140.0
61.0144	3686328.0
61.0163	757365.125
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70.028503	275185.8125
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75.013702	92950.148438
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81.000298	50258.679688
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90.090797	51913.78125
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101.005302	163063.796875
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102.993103	639124.375
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105.013	77171.453125
116.016197	6153127.0
116.026398	488714.5
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120.011299	180805.09375
120.9953	67856.296875
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134.026901	15790680.0
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144.995193	481554.5
153.022293	74098.453125
162.021896	2841479.0
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180.032394	11682540.0
180.051697	523034.09375
180.060196	368121.3125
202.014999	111209.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114646
PEPMASS=180.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114646
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114646
SCANS=1180
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180.032303	21077100.0
193.878906	419987.1875
204.261902	403610.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114647
PEPMASS=180.033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114647
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114647
SCANS=1181
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163.029404	2712875.0
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180.032394	24634860.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114649
PEPMASS=180.033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114649
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114649
SCANS=1182
51.712399	571732.125
54.838402	619112.1875
55.018002	915341.1875
58.994801	5698719.0
58.998402	865394.8125
61.010399	14369450.0
61.014301	2513901.0
62.990101	746885.8125
73.010399	2152564.0
73.014603	758561.1875
74.0056	8076390.0
74.010803	918499.625
84.614899	693307.875
86.9897	5012752.0
88.021202	8393190.0
88.459602	683100.5
89.005203	33698672.0
89.012199	3420881.0
102.984596	5601742.0
105.000198	2247166.0
105.007401	699059.3125
116.015999	3536289.0
117.000198	9459455.0
134.026794	12209780.0
135.010895	9254748.0
162.022095	2555293.0
163.005798	37023380.0
180.032394	9945309.0
202.014893	2094489.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114651
PEPMASS=180.033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114651
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114651
SCANS=1183
55.017899	385704.09375
56.0191	311697.59375
58.994801	1933385.0
58.998299	625523.375
61.010399	5150157.0
61.014301	826105.625
67.141701	289763.3125
68.604599	307588.5
70.973801	300564.0
73.010902	702479.0
74.005699	2950684.0
86.989601	1938420.0
88.021202	3387448.0
88.039497	427364.5
89.005203	13307070.0
89.0121	1317130.0
102.984596	1772216.0
105.0	1020477.0
116.016098	1914998.0
117.000099	3390066.0
134.026703	3997468.0
135.010895	2676943.0
135.621002	304782.5
162.022202	844833.6875
163.005798	12690010.0
173.886993	269481.90625
180.032394	3364271.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114652
PEPMASS=180.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114652
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114652
SCANS=1184
54.759701	22382.550781
55.017601	181971.0
57.033199	63175.269531
58.994701	1500476.0
61.010399	4533112.0
62.989601	218586.90625
70.028297	35280.648438
70.994797	28493.099609
71.012604	65491.460938
73.0103	410010.90625
73.028099	93786.523438
74.0056	1642945.0
86.989601	782905.8125
88.021202	1862633.0
88.039001	165629.09375
89.005302	6159236.0
93.625801	21777.660156
98.9897	65043.851562
100.0215	33493.039062
102.984497	842960.1875
105.000198	329749.5
116.016098	815663.6875
117.000198	1325364.0
120.011299	28911.589844
127.748596	24238.0
131.938095	23645.710938
134.026794	1514448.0
135.010803	874198.125
144.995605	58357.898438
162.021805	211841.59375
163.005905	2111668.0
180.032394	355849.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114654
PEPMASS=180.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114654
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114654
SCANS=1185
55.017502	256792.0
57.0331	49917.058594
58.994598	1472705.0
61.010201	4746619.0
62.989498	195443.09375
65.194702	29469.509766
70.028397	67111.59375
70.572098	34478.96875
70.994499	65956.226562
71.012299	66797.90625
73.010201	445545.6875
73.027901	108648.796875
74.005402	1465956.0
79.4207	33079.511719
86.989403	840085.3125
87.806999	29913.75
88.021004	1736822.0
88.038803	168158.09375
88.044601	30198.929688
88.878403	31559.589844
89.005096	6504948.0
98.989304	83916.640625
100.021698	38838.78125
102.984299	952774.125
105.0	236223.796875
116.0159	813158.3125
116.999901	1383981.0
134.026505	1507613.0
134.998398	43225.300781
135.010498	885566.8125
144.995102	53094.589844
162.021606	180015.0
163.0056	2164918.0
180.032104	409115.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114656
PEPMASS=180.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114656
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114656
SCANS=1186
50.545502	31451.419922
51.091702	35016.539062
55.017502	204710.796875
57.032799	43960.820312
57.9869	43674.160156
58.994598	1416020.0
61.0103	4570283.0
61.028	38819.25
62.016602	34091.558594
62.989498	162675.703125
70.994499	43595.878906
71.012398	51509.320312
73.010201	442731.40625
73.028	82246.5625
74.005402	1620403.0
74.227699	35577.328125
86.989502	990269.375
88.021103	1725165.0
88.038597	152965.0
89.005096	6742454.0
98.989304	59518.089844
102.984299	963777.6875
105.0	330336.5
112.541397	37853.441406
116.007004	51380.21875
116.0159	817295.6875
116.999901	1408940.0
134.026505	1640101.0
135.010498	1002963.0
162.021805	190568.59375
163.005493	2386797.0
173.514496	43946.949219
180.031998	385845.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114657
PEPMASS=180.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114657
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114657
SCANS=1187
55.017502	184339.296875
55.3843	33269.980469
58.994598	1136325.0
61.0103	3692397.0
62.989498	145765.40625
71.012299	69637.789062
73.010201	342657.40625
73.028297	64568.210938
74.005501	1314299.0
86.989502	633093.125
88.015297	64811.898438
88.021103	1264031.0
88.038803	121298.203125
89.005096	4759293.0
90.3769	33640.199219
102.984398	693999.6875
105.000099	177840.59375
116.015999	649765.875
117.0	926913.875
134.015396	56488.46875
134.026596	1038935.0
135.010605	609240.8125
144.994293	43330.558594
162.021606	128575.101562
163.005707	1589081.0
173.495605	39972.289062
180.032104	264208.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114659
PEPMASS=180.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114659
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114659
SCANS=1188
55.0177	120645.296875
56.508598	28987.550781
58.994701	951517.1875
60.5425	28844.689453
61.010399	3099091.0
62.989601	169862.90625
66.632599	26972.359375
70.994698	39450.671875
71.012703	36918.960938
73.010399	298858.8125
73.028198	56068.71875
74.0056	1068719.0
83.830299	35508.851562
86.984802	42175.859375
86.989601	476658.40625
88.021301	1099532.0
88.038902	81325.601562
89.005203	4183514.0
98.989601	63354.148438
102.976997	44818.351562
102.984596	644268.875
105.000298	236860.90625
116.016197	454193.6875
117.000198	848642.6875
134.026794	953453.375
135.010696	546289.3125
162.021805	131582.703125
163.005905	1447072.0
174.904099	28998.130859
177.709396	32834.328125
180.032501	249893.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114661
PEPMASS=180.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbocysteine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114661
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114661
SCANS=1189
58.995399	6561.709961
61.0103	27824.789062
61.988499	5220.379883
73.010902	6335.830078
88.895699	12530.080078
89.005203	750050.375
89.1185	6484.120117
101.922302	5151.970215
107.015701	20753.820312
116.016098	74595.117188
116.834099	8444.05957
117.0	659115.3125
117.170998	8208.55957
133.794495	8275.30957
133.824295	36337.601562
134.026596	2789649.0
134.203705	8159.759766
134.222595	9292.650391
134.236893	27340.169922
134.805801	12652.820312
135.010605	1183882.0
135.222397	12265.219727
144.994995	201900.40625
161.751801	10735.009766
162.021805	1067471.0
162.300003	9723.660156
162.426697	8076.560059
162.439194	8636.480469
162.677094	8577.820312
162.695007	32468.939453
162.713593	11613.80957
162.734207	134849.796875
162.760498	13496.790039
162.775803	23134.160156
162.789597	8678.179688
162.811005	14116.549805
162.827698	13582.849609
163.0056	11081380.0
163.1483	13933.94043
163.176697	11323.290039
163.192398	13764.660156
163.209702	11412.469727
163.243698	27030.580078
163.255295	16087.110352
163.267395	36675.230469
163.287704	94822.351562
163.309097	11879.669922
163.326599	23388.849609
163.399399	6649.950195
163.574295	8986.980469
173.496704	6666.060059
200.539703	5432.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114663
PEPMASS=180.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbocysteine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114663
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114663
SCANS=1190
61.010399	49009.039062
89.005203	1121557.0
116.016098	109853.296875
116.991096	49026.28125
117.000099	898352.375
122.9599	28253.570312
134.026703	3978017.0
135.010696	1705339.0
135.022903	42327.578125
144.994995	283203.0
162.021805	1453535.0
162.725906	33334.488281
163.005707	14927980.0
163.293304	45286.449219
166.614304	27111.949219
205.592804	31000.310547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114664
PEPMASS=180.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbocysteine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114664
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114664
SCANS=1191
61.010502	41719.769531
78.011101	38543.230469
88.897003	37016.070312
89.005302	802591.375
116.016502	43411.71875
117.000298	702340.625
117.168198	43273.820312
133.826706	76671.601562
134.026901	2975389.0
134.232605	61502.691406
135.011002	1313039.0
144.995193	152814.09375
161.755798	42112.101562
162.022095	1054737.0
162.738403	226349.59375
163.005997	10425000.0
163.283295	211446.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114666
PEPMASS=180.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbocysteine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114666
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114666
SCANS=1192
56.5187	24548.009766
61.010399	31267.480469
81.035599	29550.960938
89.005203	373914.3125
116.016296	31639.779297
117.0	331298.6875
131.830597	23091.730469
134.026703	1417910.0
135.010696	571122.875
137.474899	24564.160156
144.994995	77108.0625
162.021805	463939.8125
162.732101	76852.632812
163.005707	4660206.0
163.274597	32406.980469
163.287598	48835.460938
164.999207	28841.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114667
PEPMASS=180.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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PUBMED=N/A
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114667
SCANS=1193
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173.515701	16347.379883
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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IONMODE=Positive
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PI=PI
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INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114669
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114669
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006114671
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00006114671
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114671
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00006114673
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006114674
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00006114674
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006114676
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SPECTRUMID=CCMSLIB00006114676
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006114678
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SPECTRUMID=CCMSLIB00006114678
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122.0373	26807.169922
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164.048798	16607.119141
164.438599	22099.970703
165.054596	70385296.0
165.071503	3204946.0
165.078705	2226895.0
165.676498	16866.650391
183.065399	7853521.0
183.085297	313266.5
183.093994	233483.5
202.077805	1152.48999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114679
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DG8598725 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1C(=O)O)OC
INCHI=InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114679
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114679
SCANS=1200
75.842598	1329699.0
107.013	1889327.0
107.203796	1195758.0
109.406197	1242792.0
109.903099	1101986.0
143.338699	1217511.0
150.032196	2886021.0
165.054504	1405314944.0
165.071503	64787280.0
165.078903	43645552.0
173.476395	2498758.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114681
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DG8598725 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1C(=O)O)OC
INCHI=InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114681
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114681
SCANS=1201
66.774902	2002270.0
69.326897	2117619.0
71.276703	1927368.0
86.949097	2163469.0
103.143997	1985211.0
115.624802	2279358.0
130.453796	2228397.0
148.859894	2183231.0
159.316101	2277951.0
165.054504	811502592.0
165.071396	37831680.0
165.078796	26545690.0
171.373199	2110834.0
185.158997	2179731.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114682
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DG8598725 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1C(=O)O)OC
INCHI=InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114682
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114682
SCANS=1202
54.801701	1283790.0
56.397701	914442.3125
65.012802	971741.5
65.513199	1033542.0
68.378502	995202.625
85.796097	1052148.0
94.814003	1118015.0
126.5606	1030290.0
130.1716	958204.3125
132.900894	1121605.0
165.054596	212074704.0
165.071503	9688126.0
165.079102	6692621.0
173.4758	1811651.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114684
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DG8598725 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1C(=O)O)OC
INCHI=InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114684
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114684
SCANS=1203
50.2533	29099.990234
51.0229	102807.398438
53.0023	31545.730469
53.0383	53088.558594
55.017799	86087.203125
65.038399	86106.703125
66.046402	68496.460938
68.997002	35519.890625
75.022797	231233.40625
77.038399	445622.09375
79.017601	182373.40625
79.054001	575216.5
81.0336	36303.148438
81.069901	59098.449219
92.025497	608768.3125
94.040901	129089.398438
95.048897	1100203.0
97.225304	34838.71875
105.033401	107580.398438
105.044701	572906.625
107.012604	7568919.0
107.049004	329735.3125
109.064598	255432.5
118.064903	92369.867188
120.020401	168526.296875
121.028297	51183.710938
122.036102	6006203.0
125.023201	163331.703125
125.059601	215315.5
129.115906	30894.880859
135.0439	431611.6875
135.055405	75910.59375
137.059006	61941.898438
150.031097	4694791.0
165.054596	24668920.0
168.041702	2379613.0
168.054306	38293.339844
173.517899	35488.25
178.300995	35569.730469
183.065094	152735.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114685
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DG8598725 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1C(=O)O)OC
INCHI=InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114685
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114685
SCANS=1204
51.0229	153584.90625
53.038502	62993.898438
55.017799	128993.0
64.030899	46063.929688
65.0383	150339.0
66.046097	123680.796875
75.022697	404967.8125
75.032402	47802.710938
75.595596	38344.28125
77.038399	499562.3125
78.0467	48551.109375
79.0177	236135.0
79.054001	602436.5
81.033501	77723.3125
92.025398	873368.625
94.0411	135000.203125
95.042397	76627.5625
95.048798	1479780.0
105.033203	150750.90625
105.044502	831986.625
107.012497	10669950.0
107.048897	312135.3125
109.064598	288332.8125
116.049004	82021.65625
118.064796	78300.226562
119.012199	52567.859375
120.020302	259547.5
121.027901	108218.898438
122.036003	7494043.0
125.023201	212454.796875
125.059402	236162.09375
135.043793	466111.3125
135.054993	106311.601562
137.059204	98308.78125
150.031006	4481247.0
165.054504	23273080.0
168.041595	2138202.0
179.698898	41545.660156
183.065308	119469.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114687
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DG8598725 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1C(=O)O)OC
INCHI=InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114687
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114687
SCANS=1205
51.022999	159234.0
51.421501	72493.507812
55.017799	134656.296875
56.8484	66064.601562
65.038399	104416.703125
66.046097	105805.203125
75.022598	435988.8125
77.0382	508291.59375
79.017502	180030.203125
79.053902	738270.5
81.033501	61453.738281
91.053802	93643.109375
92.025299	939303.875
94.041	157624.5
95.048698	1614675.0
96.044899	76009.773438
105.033302	107485.0
105.036797	63946.101562
105.044403	788298.125
107.012398	11564090.0
107.048798	422073.09375
109.064499	316400.09375
109.694603	62567.859375
118.064499	70019.867188
120.020203	286074.5
121.028702	115087.898438
122.035797	7940951.0
125.022797	230605.296875
125.059601	209875.09375
126.9021	61563.308594
135.043793	639506.0
135.054794	128777.203125
137.059204	83223.40625
140.570099	70444.453125
143.184006	65864.226562
150.030807	5567289.0
165.054306	26096880.0
168.041306	2603817.0
173.497696	76335.679688
183.065002	143733.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114689
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DG8598725 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1C(=O)O)OC
INCHI=InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114689
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114689
SCANS=1206
51.0229	144548.203125
53.796398	51626.46875
55.017799	113225.796875
62.9799	65727.578125
63.152302	58341.371094
65.038399	102567.898438
75.022697	232630.296875
77.0383	308526.59375
79.0177	96301.992188
79.053902	482551.0
79.931503	58413.570312
92.025398	680513.8125
94.041199	171347.796875
95.048798	1038705.0
105.033401	110821.796875
105.044502	486286.6875
107.012497	6453562.0
107.049004	291622.90625
109.064499	180666.296875
120.020302	151237.59375
121.027199	68013.820312
122.036003	4962973.0
125.023697	109550.5
125.059601	195611.09375
133.484299	59208.648438
135.043701	393129.90625
150.031006	3710620.0
165.054504	17133240.0
168.041595	1996722.0
183.065308	124307.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114690
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DG8598725 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1C(=O)O)OC
INCHI=InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114690
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114690
SCANS=1207
51.0229	75183.75
69.621002	48472.820312
75.022697	139982.90625
77.038399	298366.1875
79.0177	105049.796875
79.0541	307731.09375
86.127197	44529.308594
92.025497	420044.5
94.0411	76449.171875
95.049004	698278.3125
105.033096	83643.390625
105.036903	48861.519531
105.044601	426488.6875
107.012703	5087663.0
107.049103	215119.40625
109.064796	108009.601562
120.0205	85956.632812
121.028	73490.882812
122.036102	3639721.0
125.059799	142689.59375
135.044006	230034.90625
150.031097	2389589.0
165.054504	12890030.0
168.041595	1301149.0
183.064896	89094.351562
191.909393	44507.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114692
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DG8598725 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1C(=O)O)OC
INCHI=InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114692
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114692
SCANS=1208
92.761002	10857.219727
107.013496	31074.640625
116.022598	11564.55957
119.2687	10271.860352
150.031097	57030.480469
164.046295	12411.540039
164.465393	15897.540039
165.054092	26028350.0
165.631393	14945.129883
165.645905	17916.869141
166.058395	16381.69043
183.578995	11950.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114694
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DG8598725 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1C(=O)O)OC
INCHI=InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114694
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114694
SCANS=1209
53.6329	64744.691406
63.2924	60595.75
89.565804	64302.519531
106.989098	62093.0
128.880096	54956.121094
160.682495	54429.890625
165.054596	37085608.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114695
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DG8598725 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1C(=O)O)OC
INCHI=InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114695
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114695
SCANS=1210
52.460098	61384.539062
72.614601	57197.300781
73.7705	62995.949219
75.571503	54727.089844
92.326599	53847.371094
98.482597	55342.421875
165.054703	19458340.0
173.516098	87921.789062
178.094406	67772.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114697
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DG8598725 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1C(=O)O)OC
INCHI=InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114697
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114697
SCANS=1211
56.571701	29158.240234
71.260399	34538.519531
112.546402	34376.859375
124.063904	36995.929688
141.453003	31934.769531
165.054504	6582798.0
199.464401	34620.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114701
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NL3680000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114701
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114701
SCANS=1213
53.001999	2443741.0
69.6791	684901.875
77.793701	713808.5
89.038399	1813082.0
91.054298	1458433.0
102.9366	875821.875
115.053802	254100000.0
115.063797	18703350.0
115.0681	8975203.0
116.049004	4793846.0
116.0588	990862.8125
116.062599	698490.875
117.056999	1467400.0
118.064697	7047527.0
134.059692	2368435.0
140.048904	3632799.0
141.056793	7012624.0
142.064606	120752304.0
142.078293	7001921.0
142.084106	3569169.0
143.072403	4195129.0
144.080902	1583948.0
146.059601	7861265.0
149.844696	726671.625
170.059601	431443584.0
170.077301	19710790.0
170.085007	13051560.0
188.070297	24598540.0
207.955704	880929.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114702
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NL3680000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114702
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114702
SCANS=1214
53.0019	2808940.0
84.7603	830962.875
87.715202	915349.125
89.038902	1945164.0
91.053802	3907581.0
91.059502	951191.0
115.053802	309006784.0
115.063904	24290910.0
115.068199	10515290.0
116.049103	8179705.0
116.058899	1822340.0
117.056999	2747891.0
118.064598	8437892.0
134.059601	2868885.0
140.048996	4382317.0
141.056793	8282410.0
142.064697	127210304.0
142.078293	7156620.0
142.084198	4594724.0
143.072495	6190216.0
144.080795	1957345.0
146.059799	9110933.0
161.059204	882883.125
163.4935	974216.3125
170.059692	456612288.0
170.077393	21719570.0
170.085007	13933820.0
188.070297	29759560.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114703
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NL3680000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114703
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114703
SCANS=1215
53.002102	1814959.0
55.9757	809282.0
61.427101	935129.625
65.2836	987772.125
89.038498	1399522.0
91.053902	3018455.0
96.500397	922407.875
115.053802	268238496.0
115.063797	20293850.0
115.0681	9695052.0
116.049004	6274001.0
117.056999	1926788.0
118.064598	9081383.0
134.059799	3399320.0
140.049301	4179065.0
141.056702	8285338.0
141.069595	1758320.0
142.064697	125820896.0
142.0784	6914804.0
142.083801	3839963.0
143.072601	5659630.0
144.0811	1981372.0
146.059692	7017766.0
169.070602	882972.125
170.059601	436384288.0
170.077301	20398400.0
170.085098	13328280.0
188.070297	27030820.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114704
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NL3680000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114704
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114704
SCANS=1216
52.758598	832919.8125
53.0023	1082576.0
68.707802	717219.875
73.544998	804085.125
89.038803	1644043.0
91.023399	772151.375
91.054199	1694315.0
91.060402	746510.1875
105.989403	788017.125
107.321701	730458.1875
108.9356	783011.375
110.084396	816327.3125
114.0466	1023895.0
114.785301	765780.875
115.053902	199438496.0
115.063904	15040750.0
115.068199	6960758.0
116.049202	4308309.0
116.299103	887298.8125
117.0578	1622487.0
118.064697	4985724.0
134.059692	2251725.0
140.049194	4092780.0
141.057007	6134978.0
142.064804	84656944.0
142.078293	4838410.0
142.084396	2686249.0
143.072495	3513970.0
144.081406	1178613.0
146.059601	4739048.0
170.059799	329156192.0
170.077499	15506500.0
170.085007	9814456.0
188.070297	21158310.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114705
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NL3680000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114705
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114705
SCANS=1217
52.399601	628490.125
53.0023	1527771.0
89.038597	1117422.0
91.054298	1065471.0
101.7509	675147.8125
115.054001	140836704.0
115.064003	10733790.0
115.068398	5255388.0
116.049202	3346779.0
118.065002	2665726.0
125.639603	628377.625
134.060104	1354291.0
140.0495	1985693.0
141.057098	4511880.0
142.065002	59801780.0
142.078506	3329192.0
142.084595	1868105.0
143.0728	2488000.0
144.080505	702422.8125
146.059998	1962010.0
164.804398	786076.0
170.059906	213249904.0
170.077698	10306930.0
170.085297	6457633.0
180.494202	668675.8125
188.070602	12216700.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114706
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NL3680000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114706
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114706
SCANS=1218
58.8349	302791.0
89.038902	551595.875
93.847	372451.59375
115.054901	833678.5
144.080307	1139916.0
146.059494	15274000.0
146.073303	859853.8125
169.052094	432253.3125
170.059402	554045120.0
170.077194	24029610.0
170.084793	16966200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114707
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NL3680000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114707
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114707
SCANS=1219
57.946098	788506.3125
78.952003	754910.625
95.954002	897047.875
108.848198	800362.8125
130.257202	826795.375
144.080994	1351451.0
146.059799	18086720.0
170.059799	708788096.0
170.077606	30549690.0
170.085297	22182910.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114708
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NL3680000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114708
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114708
SCANS=1220
53.845501	823947.5
55.5392	823395.6875
56.2061	810622.3125
63.704601	816071.625
78.024002	938673.625
88.696404	844986.375
104.9058	808899.8125
146.059692	9775877.0
148.886307	934571.3125
150.026306	912198.625
170.059799	431246112.0
170.077499	18798510.0
170.085403	13707060.0
180.568802	1019310.0
196.2621	930667.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114709
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NL3680000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114709
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114709
SCANS=1221
71.8284	544163.375
98.069199	547581.125
115.055099	837965.1875
146.059799	5258592.0
170.059906	225683696.0
170.077698	10264740.0
170.085098	6513611.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114710
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NL3680000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114710
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114710
SCANS=1222
51.567101	247977.90625
51.649799	270106.1875
57.324699	266646.5
70.937698	315275.8125
103.504501	323558.5
110.370399	304518.5
120.335503	320606.59375
146.059906	856155.3125
170.059906	60737712.0
170.077606	2552589.0
170.085602	1990078.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114711
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NL3680000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114711
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114711
SCANS=1223
53.0019	142759.203125
64.4506	48972.449219
74.598999	48532.949219
89.0382	114978.5
91.053802	211446.703125
104.100403	50961.898438
115.053802	14371040.0
116.049103	287713.8125
117.056702	144688.796875
117.069504	78818.523438
118.064697	1025616.0
134.059998	88750.296875
140.048904	153461.296875
141.056793	327499.3125
142.064697	5389274.0
143.072296	362881.0
144.080307	180103.0
146.059692	712571.625
170.059692	15076460.0
188.070496	293639.09375
195.480499	54972.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114712
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NL3680000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114712
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114712
SCANS=1224
53.002102	19444.070312
57.278301	8259.820312
60.1306	8306.330078
60.797199	7534.299805
65.883301	7810.160156
89.038597	17545.5
91.053802	46612.050781
115.053703	2500137.0
116.048897	60298.160156
117.056602	22743.859375
118.064697	128708.296875
134.059799	12209.980469
140.048798	25803.599609
141.056503	43706.429688
142.064697	891643.125
143.072403	67209.796875
144.080307	30022.779297
146.059692	109435.101562
166.238297	8591.320312
170.059692	2437458.0
188.070206	56754.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114713
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NL3680000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114713
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114713
SCANS=1225
53.001999	15060.19043
53.451599	8047.390137
83.256302	9137.660156
83.656998	8296.759766
89.037903	14955.94043
91.053902	22861.669922
115.053802	1415009.0
116.048897	42952.800781
117.056702	11555.929688
118.064796	75273.921875
121.264999	8523.490234
134.059906	13130.360352
140.048904	26131.490234
141.0569	32732.119141
142.064804	470473.40625
143.072601	33439.171875
144.080795	19314.960938
146.059692	68957.15625
160.076004	11594.0
170.059799	1377747.0
188.070297	25866.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114714
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IpA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114714
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114714
SCANS=1226
50.6049	457564.8125
55.0177	40213528.0
55.021	7882711.0
55.0228	1613746.0
73.028503	670785.6875
77.038803	1314529.0
95.048798	3933523.0
102.0467	796043.625
102.839699	454142.1875
103.053902	15957950.0
103.062698	1418124.0
105.044403	2762829.0
117.057098	3940265.0
117.068001	767039.125
128.049103	3667213.0
130.064896	474364608.0
130.076996	29082460.0
130.082001	16135890.0
131.069107	1183821.0
140.852097	507386.09375
143.072403	770076.625
144.080505	3876621.0
146.059906	2117417.0
154.065704	724846.875
172.075607	47724328.0
172.093399	2200669.0
172.101501	1394218.0
190.086197	44376260.0
190.107498	1571254.0
203.549393	513464.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114715
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IpA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114715
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114715
SCANS=1227
51.023499	551520.125
52.302399	534589.3125
54.477402	515116.8125
55.017601	46682240.0
55.021	9131460.0
55.0228	1739281.0
59.9505	539970.3125
65.384102	727469.5
71.724197	643832.3125
77.038902	1224168.0
95.048798	3545069.0
102.046898	839036.8125
103.053902	20389180.0
104.049599	815743.625
105.044403	3909879.0
117.0569	4382171.0
117.067101	950399.875
117.069901	756333.875
128.049194	4227056.0
129.057907	1223075.0
130.064896	564516672.0
130.076996	35337152.0
130.081894	18449820.0
131.069	1409230.0
144.080505	4888937.0
144.094406	927406.625
146.059494	2309811.0
172.075607	54179300.0
172.093201	2353645.0
172.101395	1739143.0
190.086105	47782960.0
190.107605	1623130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114716
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IpA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114716
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114716
SCANS=1228
55.017601	47194240.0
55.021	9552300.0
70.576401	636709.875
73.028603	957108.5
77.038902	870343.6875
86.0728	687116.625
95.048798	3601464.0
103.053802	18361440.0
105.044403	2655706.0
112.911797	730531.875
117.056801	3263579.0
128.049301	3208033.0
128.058701	845816.875
130.064804	526220800.0
130.076996	32817110.0
130.081894	17126660.0
131.068695	1721092.0
144.080505	4223067.0
146.060593	1837436.0
172.0755	50993792.0
172.093307	2683753.0
173.501999	1330522.0
190.086105	46212832.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114717
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IpA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114717
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114717
SCANS=1229
54.906898	680000.625
55.0177	41289248.0
55.021	7863497.0
55.0228	1583116.0
57.880501	697023.125
73.028503	1087868.0
78.195198	746204.8125
79.661598	729552.625
95.048798	3214817.0
95.055	1268015.0
98.665703	759562.375
101.346703	702173.375
102.874702	669651.1875
103.053902	13253100.0
105.044403	2276551.0
114.710098	756118.1875
117.056999	2403464.0
118.065804	836563.125
128.048996	2619053.0
129.058304	982887.3125
130.064896	446935200.0
130.076996	27487250.0
130.081894	14253230.0
131.068207	1024059.0
143.073395	893784.3125
144.080704	3148163.0
146.059692	2168181.0
172.075607	43605248.0
190.086197	38892168.0
193.024307	809299.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114718
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IpA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114718
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114718
SCANS=1230
55.0177	27900910.0
55.021099	6007204.0
56.562099	650342.375
95.049004	3303303.0
103.054001	12511140.0
105.044403	2116700.0
117.057297	2051830.0
128.049393	2291889.0
130.064896	328576896.0
130.077103	20799500.0
130.082001	10320590.0
144.080994	3028729.0
146.060806	1655500.0
150.854095	672439.6875
172.075699	33786512.0
190.086304	28724270.0
190.106995	879861.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114719
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IpA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114719
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114719
SCANS=1231
55.018398	561281.6875
77.038803	434690.90625
80.909698	209854.296875
88.6875	253182.5
97.507401	258495.0
106.021004	224204.703125
129.058197	267211.90625
130.064896	251488608.0
130.076996	14750460.0
130.081894	8285977.0
131.068893	530324.625
172.0755	183646704.0
172.093399	7791707.0
172.101196	5810368.0
189.315796	264970.8125
190.086899	328314.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114720
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IpA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114720
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114720
SCANS=1232
55.0182	616155.625
67.956001	503650.40625
76.556602	491598.8125
96.521896	485731.90625
115.973	562829.1875
129.057693	535815.375
130.064896	291307808.0
130.076996	16466550.0
130.081894	9715147.0
131.068298	1426019.0
172.075607	220201408.0
172.093399	9076638.0
172.101303	6990209.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114721
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IpA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114721
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114721
SCANS=1233
60.075199	830281.8125
62.2719	662154.6875
110.5896	640918.125
116.283401	723678.125
130.064896	198107696.0
130.076996	11447120.0
130.082001	6593024.0
131.875397	779524.375
172.075607	147160800.0
172.093597	6236314.0
172.101303	4380176.0
186.7444	709182.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114722
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IpA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114722
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114722
SCANS=1234
92.842201	519291.90625
94.251999	592555.3125
98.752701	522122.1875
130.064896	100939296.0
130.076996	6216201.0
130.082001	3186340.0
145.160294	580429.375
155.913498	457277.40625
161.424805	469260.6875
170.441101	508067.8125
172.075607	71433584.0
172.093399	3137941.0
172.101395	2360568.0
173.498199	1207571.0
184.706696	490681.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114723
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IpA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114723
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114723
SCANS=1235
65.180603	231826.90625
67.331703	223078.90625
109.1437	238558.703125
125.819702	247390.703125
128.051498	221794.203125
130.064697	19611630.0
130.076904	1156448.0
170.059998	686238.1875
172.059906	721689.5
172.075302	12520090.0
172.093399	644408.3125
173.497696	540538.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114724
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IpA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114724
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114724
SCANS=1236
55.0177	297191.3125
55.387402	7427.080078
57.211201	7898.609863
69.245102	7455.339844
72.043999	20986.330078
73.046997	8088.490234
95.048897	28354.550781
101.764702	7404.259766
103.053902	107684.101562
115.053902	117804.296875
116.0494	10254.160156
116.057198	68310.0625
117.060501	98621.390625
118.0653	9894.25
128.049393	17866.609375
130.064896	2393420.0
131.068207	8466.5
142.065094	24451.480469
143.068604	13169.200195
144.071503	46008.949219
144.082596	10957.730469
145.047394	17726.830078
146.059601	10870.459961
147.060898	7251.620117
158.180695	8667.0
170.059906	49695.761719
172.065796	144070.0
172.077805	46075.890625
190.085999	36686.660156
197.085495	7423.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114725
PEPMASS=239.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114725
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114725
SCANS=1237
50.889198	370271.0
53.447701	383318.1875
55.018101	499659.5
56.121799	341889.8125
65.038399	441347.1875
74.765602	355199.3125
78.046204	1984640.0
78.051102	628604.8125
79.054001	3631338.0
89.038597	1015252.0
89.368698	417700.5
90.046402	1064045.0
91.053902	6144865.0
91.060898	615301.3125
92.025703	399675.59375
95.048798	2417469.0
101.054298	378365.59375
102.046097	6308466.0
103.053902	3473959.0
104.061798	1387522.0
105.033203	1506302.0
105.044502	1663744.0
105.069801	794258.875
105.099899	382216.1875
106.041603	603264.8125
107.048897	10213160.0
107.057701	627245.1875
107.062202	437315.90625
117.033096	1712298.0
118.041	2810363.0
119.049004	7704809.0
120.020302	1146518.0
120.056999	824337.375
121.0644	1931069.0
122.072998	420318.0
123.043503	519466.6875
130.041199	3906458.0
131.048904	4561902.0
132.020401	1985167.0
132.056793	4048838.0
133.028107	3942335.0
133.064499	2506916.0
134.036102	1620813.0
135.0439	11688660.0
135.056305	714103.1875
138.067505	681720.6875
145.028503	1139211.0
145.040298	572711.875
146.036407	1078575.0
147.0439	16418220.0
148.051697	2006507.0
149.059692	3846777.0
150.066605	1587436.0
150.079193	496723.1875
151.039703	651665.8125
154.063293	644860.375
157.039505	1038015.0
158.035507	393796.09375
159.045105	600414.875
160.051697	2868945.0
161.023697	1047234.0
161.059601	3862889.0
162.031998	785336.1875
162.067398	9338736.0
163.038895	23436550.0
163.055298	789384.3125
163.074402	1801983.0
165.091507	545832.125
169.086502	618567.0
174.031906	909491.5
175.038895	7191031.0
176.046707	2103556.0
177.054504	4331589.0
178.062393	8168105.0
188.046906	958643.1875
189.054703	1704762.0
189.589905	377427.8125
189.885696	470887.40625
190.062393	19327980.0
191.033798	13292260.0
191.069199	1422352.0
193.085999	13772030.0
197.081894	748705.8125
205.050293	890810.875
206.057495	10169450.0
208.073502	428551.90625
209.107895	362354.59375
221.080902	111240096.0
221.107407	3583162.0
221.119095	3075978.0
239.091202	1665377.0
248.857498	427356.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114726
PEPMASS=239.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114726
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114726
SCANS=1238
55.017899	438123.3125
65.038902	458715.8125
68.997002	530286.0
78.046097	2354412.0
79.053902	3872545.0
83.760597	394496.90625
89.039001	909220.6875
90.046501	945955.3125
91.054001	8225902.0
91.060997	832347.8125
92.026001	627303.3125
95.048798	3066859.0
102.046204	7723493.0
103.053902	4090170.0
104.061798	1980906.0
105.033302	1621080.0
105.044403	1504610.0
105.07	1150100.0
107.048897	12862390.0
107.0578	848079.375
117.033302	1278710.0
118.0411	3235997.0
119.049004	8478063.0
119.059303	614522.3125
120.020302	1323340.0
120.056702	1375279.0
121.064598	2367990.0
122.073097	677328.3125
122.452499	469039.6875
124.473602	485900.5
130.041107	5546756.0
131.048996	4746309.0
131.060806	882090.3125
132.020294	1735369.0
132.057007	4578953.0
133.028305	3991481.0
133.040207	794925.8125
133.064697	3644129.0
134.035599	1407246.0
134.073593	746806.125
135.044006	15361090.0
135.056198	737037.1875
138.068207	571419.375
144.058197	563276.375
145.028702	1249038.0
145.040405	717057.1875
146.036194	2213695.0
147.0439	21962570.0
148.051697	2960258.0
149.059494	5163953.0
150.067505	2355302.0
154.062805	720723.875
157.040802	952717.8125
158.037598	460380.90625
159.044998	770808.3125
160.051697	4853401.0
161.023407	1323292.0
161.059601	5204873.0
162.032196	744422.0
162.067505	14396720.0
163.039001	33896120.0
163.055801	1391780.0
163.074707	2861750.0
167.070297	1299460.0
169.086502	862502.375
174.031296	748158.8125
175.039093	10812140.0
175.057404	451882.8125
176.046799	4840202.0
177.054703	8097338.0
178.062393	14047940.0
179.071304	518389.1875
188.046707	1602408.0
189.054596	2975289.0
190.0625	31638030.0
190.083206	1083640.0
191.033905	23864150.0
191.068405	2416356.0
192.042801	546905.5
193.085999	20968000.0
195.101898	626091.375
197.082703	1010987.0
201.019699	427081.0
205.049393	1751911.0
206.057495	17474530.0
208.075195	777142.3125
221.080994	169195904.0
221.1073	5450104.0
221.119293	4732417.0
224.070404	681126.625
239.092194	1840990.0
247.721802	438884.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114727
PEPMASS=239.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114727
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114727
SCANS=1239
73.6502	321370.0
76.615402	324904.5
78.046097	1791647.0
79.053902	3505220.0
89.0383	1179437.0
90.045998	1039409.0
91.053902	6496537.0
91.060699	732456.875
95.048798	1925730.0
102.045998	6139525.0
103.053802	3560494.0
104.061699	1780125.0
104.069298	612238.375
105.033203	1103536.0
105.044296	1574587.0
105.069504	977152.0
106.042	350544.40625
107.048798	10315680.0
107.057899	840721.375
108.057297	331551.90625
115.054703	600710.125
117.033203	1314544.0
118.041	3266269.0
119.048897	7567641.0
119.059402	589819.5
120.020897	750182.1875
120.0569	793310.875
121.028801	344598.1875
121.064499	2378501.0
122.072998	702459.625
123.044296	463522.0
130.041107	4255885.0
131.048904	4237417.0
132.020203	1359508.0
132.056702	3795776.0
133.028198	3130968.0
133.064499	3087650.0
134.035797	1466732.0
134.073303	632288.8125
135.043793	12340370.0
135.056198	564159.8125
138.066696	383093.8125
145.028305	1024445.0
145.039902	866860.3125
146.035995	1686454.0
147.043793	15938320.0
147.057907	1052834.0
148.051697	2886970.0
149.023499	354873.8125
149.059296	4143616.0
150.067307	1452583.0
151.039597	439001.0
157.039902	927093.875
159.008698	544099.875
159.0448	834470.6875
160.051804	3509275.0
161.022995	1486734.0
161.059494	3492842.0
162.031006	900781.5
162.067398	10420200.0
163.038803	24305930.0
163.055801	1056155.0
163.074295	2126732.0
167.071198	554610.125
169.085999	641489.3125
169.446899	345781.09375
174.031403	813976.6875
175.038895	8177970.0
176.046494	2816950.0
177.054596	4818221.0
178.062302	10629740.0
188.047302	607541.125
189.054703	1307763.0
190.062302	19667130.0
191.033798	15377640.0
191.067902	1514706.0
192.041595	553537.125
193.0858	11757060.0
193.106796	588090.8125
195.104095	404918.0
197.080994	693422.875
205.049393	1254725.0
206.057297	10440150.0
206.092407	422951.09375
208.073898	416682.6875
221.080795	69899408.0
221.118607	1853207.0
239.091293	1272543.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114728
PEPMASS=239.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114728
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114728
SCANS=1240
55.017899	380931.40625
55.350498	268581.59375
65.038597	373646.59375
76.363403	285272.09375
77.039101	282180.40625
78.046097	1318436.0
79.054001	2101841.0
81.216797	323114.09375
89.038696	739650.6875
90.046303	755198.625
91.053902	4345836.0
91.060898	395568.90625
92.470596	306810.1875
95.048798	1515179.0
102.046097	4002261.0
103.053902	2463186.0
104.025703	347380.8125
104.061798	975962.8125
104.069099	335513.8125
105.0336	632013.8125
105.044296	1079334.0
105.0513	328899.6875
105.070297	627680.375
106.0411	305619.5
107.048897	6915926.0
107.057701	604923.625
115.054604	483900.6875
117.033203	849973.3125
117.042	321736.59375
118.0411	2264267.0
119.048897	5293634.0
120.021004	511722.8125
120.057602	708344.3125
121.064499	1727408.0
130.041107	2826394.0
131.048996	3120402.0
132.020294	949546.875
132.056793	2610110.0
133.028107	2154183.0
133.064499	2030891.0
134.035706	1302716.0
134.072495	387573.8125
135.0439	9010821.0
135.056396	471450.0
136.798706	297966.8125
138.068298	286213.6875
139.039993	311861.09375
145.028397	827048.625
145.039993	462258.40625
146.036102	1096333.0
147.0439	12592320.0
148.051498	1517874.0
149.0233	442208.09375
149.059692	2867732.0
150.067795	1127510.0
154.062103	321599.5
157.0401	550156.3125
159.044601	576543.875
160.051804	2437208.0
161.022995	931851.8125
161.059494	2830336.0
162.031601	478170.09375
162.067398	7961909.0
163.038895	18041470.0
163.056	1018261.0
163.074097	1524042.0
165.055695	302471.5
165.090805	340935.6875
167.070206	416943.3125
169.086594	471990.40625
174.031998	478005.1875
175.038895	5684268.0
176.046799	1721927.0
177.054504	3527783.0
178.062302	8056901.0
179.071198	313277.6875
188.047394	834627.6875
189.054398	1393490.0
190.062393	15473780.0
191.033798	12089710.0
191.068604	1484808.0
192.041107	339327.0
193.085999	10147000.0
195.101593	355614.40625
197.082596	498102.0
205.051193	666028.625
206.057495	8338405.0
208.074005	399155.59375
221.080902	73169616.0
221.107407	2622519.0
221.119095	2101437.0
239.092896	706974.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114729
PEPMASS=239.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114729
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114729
SCANS=1241
60.3475	356112.0
60.668499	320676.3125
73.451797	346483.5
78.046402	766536.1875
79.053902	1076914.0
79.0588	438121.40625
82.955902	319462.5
91.053902	2020945.0
95.049103	593814.375
102.045998	1695652.0
103.053902	1472395.0
104.061699	442616.59375
105.0336	560443.3125
105.0448	481132.5
105.069901	441914.1875
107.048897	3295901.0
118.041603	768245.125
119.048897	2598761.0
121.065102	770493.375
130.041199	1063809.0
131.048706	1308220.0
132.020905	530785.6875
132.056702	1518717.0
133.028198	959889.8125
133.064407	1090932.0
134.036194	663709.6875
135.0439	3746250.0
135.125504	310456.09375
145.0401	634605.6875
146.036896	512914.09375
147.0439	5811139.0
148.052505	639352.8125
149.059296	1801540.0
150.067993	636354.8125
160.051605	1030491.0
161.059998	1398750.0
162.031799	589813.0
162.0672	3431288.0
163.038895	8591212.0
163.074905	589282.8125
174.031693	439200.0
175.039001	2689968.0
176.046097	1016773.0
177.054596	2012640.0
178.062103	3508356.0
189.054596	875271.3125
190.062393	7740943.0
191.033707	5828813.0
193.0858	4412581.0
206.057297	4128450.0
221.080902	42001128.0
221.118896	1133079.0
239.091797	551166.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114730
PEPMASS=239.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114730
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114730
SCANS=1242
77.039803	14835.969727
92.026604	12343.959961
120.0224	17299.949219
133.028397	13573.019531
135.080307	17311.640625
163.075394	107818.796875
165.089798	21682.539062
169.085907	39103.109375
175.038406	20049.880859
177.055099	18353.929688
179.070496	72284.960938
180.077896	27122.339844
190.063904	16076.769531
193.085297	33478.46875
195.101593	240891.796875
197.080902	455641.59375
206.057205	77191.382812
207.065201	131169.59375
208.073196	125089.0
209.083298	24560.189453
221.080902	57543940.0
221.107193	1798009.0
221.119095	1587252.0
222.084595	170156.296875
224.064697	128945.0
239.095306	22102.779297
240.0952	328192.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114731
PEPMASS=239.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114731
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114731
SCANS=1243
131.870193	145440.90625
147.962708	145318.09375
163.041	143986.296875
163.075195	375909.8125
177.056198	120065.203125
179.070694	205893.90625
195.1017	817344.1875
197.080994	1617631.0
206.057693	241912.703125
207.065002	524164.6875
208.073395	320634.1875
215.682007	117354.398438
221.080902	208642592.0
221.1073	6704965.0
221.119095	5527690.0
222.084396	1430970.0
224.065399	343059.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114732
PEPMASS=239.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114732
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114732
SCANS=1244
75.062798	384790.1875
85.072899	436677.8125
101.742401	416952.3125
116.094002	417080.1875
195.102997	635575.625
197.080597	1754345.0
206.057297	444694.5
221.080902	172067200.0
221.119293	4842778.0
222.084396	1159997.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114733
PEPMASS=239.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114733
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114733
SCANS=1245
76.389198	399701.09375
95.039703	496066.5
197.081894	706979.3125
221.080902	109536200.0
221.118896	2884758.0
222.085602	772092.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114734
PEPMASS=239.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114734
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114734
SCANS=1246
112.264198	8482.049805
115.383499	10266.910156
163.075897	16943.800781
179.070694	12678.160156
193.084	10877.320312
195.101501	68254.867188
197.080795	113012.203125
206.058197	25829.859375
207.063904	19625.589844
208.074997	18704.529297
221.080795	19569080.0
221.1073	600348.3125
221.119095	542131.875
222.084396	148271.296875
224.064804	34933.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114735
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114735
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114735
SCANS=1247
53.001801	179495.796875
55.0177	59769.398438
56.0495	71716.117188
57.057301	53238.289062
57.1637	33074.5
58.061298	323471.90625
58.0648	8923501.0
58.068501	1727877.0
58.0704	329672.59375
67.041298	95091.273438
68.044502	1783371.0
68.049004	47496568.0
68.053703	7597401.0
68.056	1795034.0
69.032997	211471.59375
69.056801	47637.410156
86.053001	3451688.0
86.059601	101780304.0
86.0662	12282020.0
86.069199	3462087.0
86.1082	147782.203125
114.054497	486695.5
132.065094	32581990.0
132.077499	2114935.0
132.082596	1030246.0
170.096603	38924.75
171.149597	35123.550781
194.537994	28401.490234
201.043503	25209.220703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114736
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114736
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114736
SCANS=1248
58.064899	29062650.0
58.0686	4902426.0
58.0704	1124241.0
61.880402	372146.40625
68.044601	5260721.0
68.049202	153750400.0
68.053902	21283470.0
68.056099	5988389.0
69.033401	606436.8125
80.942398	309409.3125
86.053101	9755648.0
86.059799	314279808.0
86.066299	33330310.0
86.069298	10930740.0
114.054604	1719176.0
122.480598	404824.3125
132.065308	101604000.0
132.077805	5508360.0
132.082794	3306478.0
173.477402	478831.40625
185.739304	360243.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114737
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114737
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114737
SCANS=1249
54.725101	792258.3125
58.064999	25328760.0
58.0686	4980191.0
67.427902	875384.8125
68.044701	4563388.0
68.049202	131077000.0
68.053902	20498190.0
68.056198	5201253.0
69.510803	859516.6875
76.6604	795572.125
86.0532	9814796.0
86.059799	302259904.0
86.066399	35720808.0
86.069397	10590390.0
111.551598	757206.375
114.054802	2360236.0
132.065399	116765696.0
132.077896	7096928.0
132.082901	3816283.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114738
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114738
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114738
SCANS=1250
50.083801	832726.6875
58.064899	18311520.0
58.068501	2860858.0
60.110802	758985.625
60.533699	770588.125
63.727901	799281.5
64.824203	905864.8125
68.044601	3688815.0
68.049103	96520192.0
68.053802	13867850.0
68.056099	3542392.0
86.053101	6631921.0
86.0597	205686400.0
86.0662	22734670.0
86.069199	6911015.0
103.877296	778039.0
114.055	946398.625
132.065201	66244160.0
152.835007	751584.125
160.494095	852481.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114739
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114739
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114739
SCANS=1251
55.017899	33873.640625
56.049599	39342.871094
57.0574	50512.109375
58.061298	195054.0
58.064899	5876195.0
58.0686	1031008.0
58.0704	205710.09375
60.044102	37186.371094
68.044601	1090714.0
68.049103	29849580.0
68.053802	4282371.0
68.056	1075731.0
69.033096	132094.59375
86.0532	1884664.0
86.0597	60979200.0
86.066299	6666747.0
86.069199	2013315.0
114.054703	381144.3125
132.065308	19970020.0
132.077606	1171459.0
132.082596	627600.8125
147.372101	30810.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114740
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114740
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114740
SCANS=1252
68.049698	1260344.0
69.026802	550624.625
83.021301	584794.5
86.053101	7487744.0
86.0597	237246800.0
86.066299	27311410.0
86.069298	8371567.0
92.858498	505838.3125
114.054802	1179190.0
123.665298	574393.875
195.053802	705131.625
199.181793	531217.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114741
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114741
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114741
SCANS=1253
63.542702	22385.619141
64.722099	24919.449219
68.049301	282032.0
68.053902	52836.96875
71.721901	26469.560547
86.0532	1497413.0
86.0597	46905420.0
86.066299	5355273.0
86.069298	1624778.0
89.561996	29574.130859
114.054703	193311.5
173.497406	46649.140625
200.902893	22813.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114742
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114742
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114742
SCANS=1254
58.125999	10050.19043
61.3153	9098.25
62.508801	10491.120117
68.049301	45088.628906
72.682297	10498.990234
86.0532	334784.8125
86.059799	10293010.0
86.066299	1204454.0
86.069397	343998.1875
114.054802	47985.058594
121.833504	9629.099609
132.024796	8852.299805
164.626907	9955.299805
173.498093	19083.820312
184.905396	9323.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114743
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114743
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114743
SCANS=1255
52.576401	93184.34375
58.064899	5771700.0
68.049202	30442470.0
69.033096	230715.40625
75.480301	102644.703125
86.0597	57308448.0
114.054497	148002.703125
120.3545	103390.898438
124.218597	112588.601562
126.795898	98806.539062
132.065308	8214596.0
161.975693	105329.703125
186.832794	112088.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114744
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114744
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114744
SCANS=1256
53.220699	126687.601562
58.064999	6838658.0
68.049202	33853160.0
69.033401	152660.5
86.059799	59088020.0
86.277199	152468.203125
92.454002	146760.0
114.054497	190555.296875
122.302696	127770.0
132.065399	8510734.0
190.526794	130455.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114745
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114745
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114745
SCANS=1257
50.642502	135191.09375
51.963902	142983.5
58.064899	5800261.0
63.5994	141329.59375
68.049202	30834160.0
70.182503	160027.203125
71.331001	160954.40625
73.048698	150455.0
73.698502	128034.398438
74.618401	138736.0
86.059799	57117400.0
114.054604	250348.203125
132.065308	8132419.0
164.010803	145054.703125
187.438995	165700.59375
198.195007	142778.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114746
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114746
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114746
SCANS=1258
55.912498	115666.703125
58.064999	5023162.0
68.049202	24273890.0
69.033203	147051.40625
75.454399	118879.796875
83.308998	127654.601562
86.059799	44300592.0
114.054802	193220.90625
132.065399	6464233.0
139.293106	138461.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114747
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114747
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114747
SCANS=1259
52.256802	99088.023438
58.064899	3520460.0
67.973503	115220.898438
68.049202	17349970.0
68.126999	99578.507812
85.952202	161902.0
86.059799	33588648.0
86.163002	120660.5
86.170303	148404.796875
91.429298	102270.703125
101.968903	129384.898438
104.040199	97490.203125
114.054199	189937.796875
132.065308	5205488.0
169.497299	109531.101562
180.326202	98934.859375
184.652206	97895.351562
184.696594	118828.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114748
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114748
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114748
SCANS=1260
59.474899	3795.77002
61.719601	3390.330078
64.983398	4275.689941
68.049103	95171.703125
85.837402	12784.389648
85.843903	6513.680176
85.919502	5632.069824
85.937103	12775.0
85.944099	5910.540039
85.9533	98027.8125
85.963799	27624.070312
85.973396	11878.030273
85.982201	8664.580078
86.059601	12774440.0
86.134499	7813.390137
86.141403	8671.280273
86.150101	17084.980469
86.159401	32066.099609
86.1698	89615.65625
86.177498	10761.099609
86.1866	9001.620117
86.282799	14256.469727
94.798302	4020.22998
114.054497	48677.410156
132.065201	80609.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114749
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114749
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114749
SCANS=1261
58.064999	73171.15625
66.436096	75987.53125
68.049202	368343.90625
74.379204	66665.960938
83.2995	62794.191406
84.253098	65422.300781
85.842102	66071.867188
85.945801	202050.90625
85.956497	1222012.0
85.963699	97740.632812
85.973099	94132.882812
85.980698	104692.898438
86.0597	75085536.0
86.152496	70933.226562
86.159203	139488.296875
86.166901	1223181.0
86.187798	62604.398438
86.202499	66069.601562
101.271797	72318.5
114.054604	301151.3125
114.191803	76366.882812
168.364304	73060.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114750
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114750
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114750
SCANS=1262
68.0494	332247.90625
86.059799	61164000.0
101.393799	159300.796875
114.055099	258632.703125
128.513199	144932.59375
169.117599	134061.40625
178.566101	141391.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114751
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114751
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114751
SCANS=1263
55.2388	95753.671875
58.201302	98432.53125
62.5271	95735.71875
63.064301	125426.398438
68.049103	225884.0
72.870499	137147.5
85.953003	169778.59375
86.059799	31825410.0
86.164299	120183.296875
86.169098	166509.203125
104.660103	109881.5
105.327599	111673.601562
123.775902	107545.898438
158.236603	109862.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114752
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=81439 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114752
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114752
SCANS=1264
57.7369	50877.800781
59.023998	53357.878906
68.049103	82936.90625
86.0597	14681650.0
114.054398	68836.609375
115.768501	68269.703125
155.819	58234.179688
157.683594	55627.839844
160.234894	60314.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114753
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114753
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114753
SCANS=1265
54.671001	11522.480469
56.0495	151580.90625
56.052898	18322.369141
57.057301	192896.0
57.060902	31171.630859
58.028801	21518.740234
58.065102	670857.375
58.068802	115282.398438
58.070599	24889.359375
60.0406	127918.101562
60.044399	3673170.0
60.048199	613188.375
60.050098	147507.796875
61.028301	85307.203125
70.028801	397316.40625
70.0336	49448.21875
84.038101	160765.5
84.044403	5224041.0
84.050797	588570.3125
84.053703	189564.59375
88.039299	56706552.0
88.046097	5873396.0
88.049202	2033002.0
102.055	19508650.0
102.063499	1640129.0
102.0672	657934.375
130.050095	393895.40625
130.061905	25732.929688
148.060806	9471321.0
148.075195	491829.3125
148.081299	316709.59375
170.096695	30626.199219
202.078705	607.049988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114754
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114754
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114754
SCANS=1266
51.776001	36845.0
56.049198	231765.09375
56.052601	45554.53125
57.057098	237624.59375
57.412998	30077.189453
58.028599	52502.410156
58.064899	870915.5
58.068501	150397.0
60.040401	170761.5
60.044102	4972263.0
60.048	847289.0
60.0499	187159.296875
61.028	140764.703125
70.028397	669066.8125
70.033096	72923.390625
84.037697	337276.59375
84.043999	10831340.0
84.0504	1242187.0
84.053299	388925.0
88.038902	95540496.0
88.0457	10231090.0
88.048798	3353488.0
102.054497	34299420.0
102.063103	2993862.0
102.066704	1142257.0
130.049606	1230409.0
130.061493	71030.132812
143.168396	28206.230469
148.060196	20295760.0
148.074707	1028642.0
148.080704	680497.125
151.130798	31442.640625
168.759995	39139.511719
170.097397	50192.480469
171.149902	36969.878906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114755
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114755
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114755
SCANS=1267
57.057201	981614.1875
58.064999	2580936.0
60.044201	9988944.0
60.0481	1850591.0
64.7146	930245.625
66.533302	720048.375
70.028702	933044.875
76.289703	656890.125
84.044098	22465330.0
84.050499	2795831.0
88.039001	193024304.0
88.045898	19568660.0
88.048897	7245655.0
97.371399	707765.625
102.054703	66207780.0
102.063202	5436038.0
130.049606	3626161.0
136.425903	700142.875
137.154205	709295.375
148.060303	45657392.0
148.074493	2021465.0
160.859894	784207.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114756
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114756
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114756
SCANS=1268
58.065102	1237592.0
60.044201	6897725.0
60.048	1182786.0
60.277599	612039.625
62.6213	583209.375
65.559502	719095.875
70.0289	553922.125
72.256897	507275.6875
79.968597	535235.8125
80.950104	592574.875
84.044098	14759860.0
84.050499	1523762.0
88.039001	131503104.0
88.045898	13989590.0
88.048897	4491431.0
102.054703	43561448.0
102.063202	3603908.0
102.067001	1112048.0
130.049606	1966206.0
133.258102	507070.09375
137.522202	604360.6875
148.060303	27764460.0
148.074493	1525723.0
160.401306	530720.0
171.052002	564202.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114758
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114758
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114758
SCANS=1269
58.064999	527057.625
60.044201	3372976.0
60.047798	1034693.0
61.987801	457205.1875
63.560398	567115.625
84.044098	9295830.0
88.039001	74940232.0
88.045898	7676714.0
88.048897	2329844.0
99.144798	504547.40625
102.054703	27957850.0
102.063103	2263487.0
128.382202	488486.8125
130.050201	1139577.0
148.060303	18977820.0
169.667099	472447.59375
173.475693	496998.40625
173.707596	483421.90625
198.296707	493597.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114759
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114759
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114759
SCANS=1270
51.0732	7213.200195
57.057499	18640.630859
62.1399	9681.019531
84.044098	166183.203125
88.039001	21179470.0
88.045799	2232982.0
88.048897	784970.3125
102.054703	12711000.0
102.063202	1099528.0
102.066803	443599.5
130.049698	2812516.0
130.061798	162616.5
130.066803	97128.648438
148.060394	5042907.0
148.074799	248198.703125
148.080902	174148.59375
153.799103	7979.799805
187.127808	16253.730469
194.675293	8027.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114761
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114761
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114761
SCANS=1271
51.339901	680226.8125
51.613201	755324.875
55.5364	707613.875
65.849503	772457.375
81.274002	726887.875
84.044098	872963.3125
88.039001	133497296.0
88.045799	14208070.0
88.048897	4602971.0
99.137001	726842.875
102.054604	79460008.0
102.063103	6803327.0
102.066704	2691480.0
130.049698	19072380.0
130.061707	1022217.0
173.496704	942589.3125
197.573105	851398.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114762
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114762
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114762
SCANS=1272
62.568298	484382.3125
85.041702	510112.8125
88.039001	44995380.0
88.045799	4770204.0
88.049004	1506618.0
102.054703	24797090.0
102.063103	2050844.0
130.049698	6641873.0
162.757599	503221.90625
173.496002	469458.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114764
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114764
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114764
SCANS=1273
52.818001	40247.25
58.064899	185780.90625
60.041302	61729.558594
60.044201	982224.625
61.027901	42706.910156
70.028503	76114.5
84.039101	61072.210938
84.044098	1374353.0
88.039001	13081530.0
102.054703	3979060.0
102.0662	68292.898438
148.060104	935666.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114766
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114766
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114766
SCANS=1274
57.057098	41684.460938
57.299599	39396.210938
58.0648	115707.601562
60.044102	738813.625
70.028603	76887.34375
84.039001	69305.507812
84.044098	1272913.0
88.039001	11539540.0
93.924103	43903.75
102.054703	3310348.0
110.813904	48415.949219
130.049301	51600.179688
139.708405	38437.761719
148.060104	788550.8125
160.429199	37644.359375
176.738693	43419.570312
197.074799	46094.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114768
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114768
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114768
SCANS=1275
56.049599	40284.871094
57.057201	56743.789062
58.064899	125099.703125
60.044201	842823.125
70.028603	79771.171875
84.044197	1334886.0
88.039101	11926400.0
102.054802	3544932.0
109.144798	40360.339844
130.0504	51977.789062
138.112793	39278.328125
148.060394	725380.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114769
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114769
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114769
SCANS=1276
51.862202	42673.550781
55.326599	38918.160156
57.666199	40738.199219
58.064899	100880.5
60.041401	62416.570312
60.044201	909228.8125
60.445702	40704.789062
67.049896	46032.148438
70.028801	72840.171875
83.433296	43524.078125
84.0392	77483.460938
84.044197	1217156.0
88.039101	11800970.0
102.054802	3336412.0
104.458	42536.269531
110.232498	43703.441406
148.060394	741630.375
199.340393	53989.628906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114771
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114771
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114771
SCANS=1277
54.02	38209.238281
57.316799	37870.261719
57.6325	39714.980469
58.064899	94957.0
60.044201	620855.3125
70.028503	88552.46875
77.147301	38350.441406
84.044197	1033740.0
88.039101	8547367.0
102.054802	2453543.0
148.060303	523857.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114773
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114773
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114773
SCANS=1278
61.267601	31295.949219
84.044197	175903.5
87.931396	250911.90625
88.039001	15181900.0
88.143898	82821.421875
88.150299	143608.296875
101.920303	109694.296875
102.054703	8066709.0
102.1856	87071.546875
102.193199	79524.34375
102.879204	37270.671875
117.157501	35287.699219
130.049698	1565652.0
131.2155	34888.339844
157.823395	42311.96875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114775
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114775
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114775
SCANS=1279
58.187901	47903.921875
72.7313	44187.570312
84.044098	136501.203125
84.300003	36711.308594
88.039001	15707140.0
102.054703	8310536.0
109.691803	47008.539062
114.104897	43740.449219
117.075401	46176.050781
130.049698	1777756.0
197.970795	47703.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114776
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114776
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114776
SCANS=1280
76.201599	43870.46875
84.044197	197212.296875
87.930901	215841.59375
87.936302	48448.800781
88.039101	15297230.0
88.1446	72694.15625
88.150398	94376.90625
101.919701	97688.226562
101.926598	46689.261719
102.054802	8209888.0
102.187202	81980.359375
102.194099	92344.09375
130.049698	1544061.0
135.384796	45156.160156
140.429306	46226.988281
147.587006	46094.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114778
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114778
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114778
SCANS=1281
73.870003	38252.769531
84.044098	154788.703125
85.135498	46278.878906
87.931702	319171.59375
88.039001	15495220.0
88.150101	344949.0
91.657097	48202.589844
101.920898	146368.0
102.054703	8298644.0
102.186302	71263.726562
102.193398	170101.40625
130.049606	1579781.0
206.869003	39757.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114780
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114780
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114780
SCANS=1282
63.1395	38042.679688
84.043999	138959.296875
87.924896	74678.320312
87.931999	314459.3125
88.039001	12949960.0
88.149803	299002.59375
90.079903	36395.460938
100.843102	38073.960938
101.921402	173295.5
102.054604	6897622.0
102.1931	158787.0
130.049698	1386639.0
188.863098	43620.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114781
PEPMASS=159.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Succinylacetone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114781
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114781
SCANS=1283
53.038399	159305.09375
53.041599	28032.199219
55.017601	185175.40625
55.020901	35113.410156
55.054001	11940.620117
57.033199	64281.21875
57.036701	17599.490234
59.030899	45481.078125
59.048901	65967.132812
61.010101	35558.128906
62.989399	8655.139648
67.053802	45281.910156
71.048798	259521.59375
71.053802	41731.890625
73.028	110595.601562
73.138802	8658.900391
75.025703	49733.589844
77.041298	134714.0
79.020599	24824.130859
81.033203	41603.769531
85.028	1632316.0
85.0345	170027.203125
85.037399	63145.789062
85.0644	173342.296875
85.070702	18669.529297
89.041801	8074.160156
93.036301	83468.867188
95.048897	40259.449219
99.043701	11543010.0
99.051697	1029576.0
99.055199	403963.1875
101.022903	156560.296875
101.030899	15340.120117
107.051903	578462.125
107.060898	44517.320312
113.059303	1035272.0
113.069099	70934.546875
113.073502	39604.320312
116.966599	8695.799805
130.981506	14804.910156
141.054306	1621396.0
141.067795	88475.507812
141.073593	51421.710938
146.205093	14618.429688
152.9646	8387.740234
159.013794	9792.679688
159.065506	85418.101562
159.083298	462406.09375
170.096695	11301.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114783
PEPMASS=159.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Succinylacetone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114783
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114783
SCANS=1284
53.038399	153334.203125
53.041599	31061.910156
55.0177	175419.09375
55.021	32902.371094
57.033298	62319.910156
57.036701	18235.759766
59.030998	41314.808594
59.049	56705.089844
60.3428	8226.650391
61.010201	37475.75
65.038597	13539.849609
66.287201	7777.129883
67.053902	56824.710938
70.6408	7658.470215
71.048897	233398.90625
71.053802	28087.669922
71.221199	7978.490234
71.297897	8804.330078
73.028099	103687.796875
75.025803	58448.058594
77.005501	11164.080078
77.041397	158797.40625
77.046898	24034.710938
79.020599	25546.630859
81.033203	30503.570312
85.028099	1650382.0
85.034599	182698.40625
85.037598	58327.378906
85.064499	159298.90625
85.070801	17253.330078
93.0364	86610.382812
95.048798	34837.890625
99.0438	11098190.0
99.051903	1005948.0
99.055397	347011.90625
101.023003	151937.0
101.031097	10977.610352
107.052101	655163.875
107.061096	46441.078125
107.064697	25584.470703
109.030998	8536.139648
109.224197	8699.990234
113.059502	1041728.0
113.069298	75023.882812
113.073601	34900.5
141.054504	1582463.0
141.067993	79875.203125
141.0737	57127.800781
146.221298	12700.25
159.065598	86935.140625
159.083496	519226.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114785
PEPMASS=159.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Succinylacetone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114785
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114785
SCANS=1285
53.038399	136831.5
53.041599	23851.980469
55.017601	164834.296875
55.020901	29221.470703
57.033298	45958.421875
59.030998	58784.25
59.048901	60632.980469
61.010101	51167.640625
65.038696	14738.790039
67.054001	41041.210938
71.048897	216030.796875
71.053802	24202.019531
73.028099	97580.789062
73.033302	18911.390625
74.657898	8369.610352
75.025803	86519.398438
77.0056	9374.139648
77.041397	200132.0
77.046898	21071.349609
79.020699	39446.949219
81.033302	29421.080078
85.028099	1456156.0
85.0345	153264.40625
85.037498	49307.550781
85.0644	142525.90625
89.042	15509.240234
93.036301	137003.40625
93.043404	13132.370117
95.048897	25812.560547
99.043701	9684209.0
99.051804	845881.375
99.055298	306893.59375
101.023003	122741.898438
101.031097	11893.459961
107.052002	913640.8125
107.061096	67919.15625
107.065002	32671.980469
113.059402	867635.875
113.069199	58770.160156
113.073502	33642.398438
117.055603	9863.900391
130.982407	14013.400391
141.054398	1334278.0
141.067993	69155.296875
141.073807	40682.269531
145.068405	11103.429688
159.012802	15928.139648
159.065903	71117.96875
159.083496	680131.5
173.495895	19431.220703
200.723495	9274.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114787
PEPMASS=159.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Succinylacetone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114787
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114787
SCANS=1286
53.038399	108261.601562
53.0415	16891.429688
55.017601	121593.296875
55.021	16251.75
57.033298	44317.519531
59.030899	85768.53125
59.048901	48482.671875
59.052601	15295.299805
61.010201	68249.328125
61.014	10532.330078
62.9893	9656.889648
67.053902	39759.449219
71.048798	170606.09375
71.053596	23325.150391
73.028099	67038.171875
75.025703	92029.601562
77.005203	13312.040039
77.041397	245777.703125
77.046799	28213.050781
79.020599	54232.089844
81.033096	27664.460938
85.028099	1115103.0
85.0345	117941.601562
85.037498	37725.5
85.064499	110597.101562
89.042	19319.75
93.036301	167560.0
93.043503	15021.919922
95.0159	9320.709961
95.049004	22069.169922
99.043701	7785605.0
99.051804	690853.125
99.055298	250629.0
101.022903	108189.203125
101.0308	12263.179688
107.052002	1128880.0
107.060997	89795.8125
107.065002	36717.410156
113.059402	693825.5
113.069199	50616.738281
141.054398	1164205.0
141.067795	60165.628906
141.073807	39337.75
145.0681	14953.139648
146.206299	13531.30957
159.066101	51065.960938
159.083405	843174.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114788
PEPMASS=159.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Succinylacetone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114788
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114788
SCANS=1287
53.038399	123973.0
53.041599	26502.970703
55.017601	117920.5
55.021	18144.199219
57.033199	43345.128906
59.030899	101440.5
59.034599	16656.75
59.048901	41607.660156
61.010201	61355.78125
61.090302	8768.980469
62.989799	13583.290039
67.054001	37049.539062
71.048897	171918.59375
71.053703	18429.400391
73.028099	71181.976562
75.025803	107607.601562
77.005302	12289.410156
77.041397	298013.8125
77.046898	37242.449219
79.020699	60153.511719
81.033203	29726.580078
85.028099	1036542.0
85.034599	111570.203125
85.037598	36697.53125
85.064499	113035.101562
89.041901	17059.359375
93.0364	185959.59375
93.043503	15812.280273
94.071297	8494.509766
95.049301	17448.349609
99.0438	7380355.0
99.051804	668358.6875
99.055397	240180.796875
101.023102	102754.101562
107.052002	1244321.0
107.061096	98779.046875
107.065002	42015.898438
113.059402	700105.0
113.069199	50621.699219
130.982697	16626.919922
141.054398	1079216.0
141.067902	53858.089844
141.073593	33848.859375
144.997696	11610.0
145.068207	10246.929688
146.205093	13435.669922
146.225098	14476.820312
156.441101	8461.25
159.011002	9843.469727
159.066406	50424.179688
159.083496	888260.125
187.130798	7835.779785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114790
PEPMASS=141.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Succinylacetone - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114790
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114790
SCANS=1288
51.3913	7481.689941
85.0644	26375.349609
86.532501	9314.740234
99.043701	14121600.0
99.051804	1302479.0
99.055397	465990.40625
113.0187	12259.799805
113.059402	214029.90625
113.069	17248.150391
141.013596	79725.421875
141.054596	32837.179688
159.065201	131490.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114792
PEPMASS=141.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Succinylacetone - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114792
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114792
SCANS=1289
51.695	9345.339844
53.0387	13047.150391
85.064499	22984.220703
85.912102	8385.25
90.655701	9224.240234
99.043701	13935160.0
99.051804	1299415.0
99.055397	442566.8125
110.236298	8637.469727
113.0187	9138.629883
113.059402	222928.703125
113.069	17339.800781
118.418602	8020.27002
127.034203	10357.400391
141.013702	67440.820312
141.054398	28923.820312
159.065002	121401.5
160.772797	9966.709961
168.808807	8240.280273
173.082306	9396.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114793
PEPMASS=141.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Succinylacetone - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114793
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114793
SCANS=1290
61.699699	7397.950195
71.650597	9658.889648
80.7342	8478.730469
85.064697	23006.990234
99.0438	14160780.0
99.051903	1353390.0
99.055397	474232.59375
113.059402	215286.296875
113.069099	16401.910156
127.034897	13686.700195
141.013702	78758.351562
141.054001	26838.339844
159.065201	124819.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114795
PEPMASS=141.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Succinylacetone - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114795
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114795
SCANS=1291
54.074299	7287.25
63.339401	7243.959961
65.959999	8513.040039
72.223099	8782.360352
85.0644	21493.400391
85.07	9010.650391
95.244797	7426.180176
99.043701	13777920.0
99.051804	1279528.0
99.055397	454851.40625
113.059502	202164.40625
113.069099	11858.030273
136.812393	8989.929688
141.013702	80494.632812
141.054306	35694.410156
147.6521	7582.850098
159.065002	127602.398438
173.081604	10783.320312
173.477295	16869.439453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114797
PEPMASS=141.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Succinylacetone - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114797
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114797
SCANS=1292
55.318802	7527.279785
74.767799	8416.889648
80.232697	9220.240234
85.064598	19033.339844
93.898804	8773.610352
95.0858	10607.370117
99.043701	14530740.0
99.051804	1291946.0
99.055298	508413.40625
113.059402	219688.09375
113.069	17041.509766
127.035103	13343.769531
127.386002	11456.469727
141.013596	77689.671875
141.054199	29958.470703
159.065094	134003.203125
173.496704	15320.19043
204.080795	8963.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114799
PEPMASS=159.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Succinylacetone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114799
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114799
SCANS=1293
55.017601	208575.09375
56.021	130293.898438
56.049301	8874.900391
58.064899	66278.84375
59.068199	56435.679688
65.038399	11337.019531
66.041702	16189.990234
67.053902	47048.148438
68.057198	91780.453125
69.069397	18675.679688
70.064697	21967.480469
70.073097	27170.400391
71.048798	15645.299805
71.068001	20406.919922
73.028099	68721.15625
74.031502	46706.210938
80.057404	10825.320312
84.044098	939590.8125
84.080498	42613.890625
85.028099	42688.308594
85.041298	76375.96875
85.047401	1153695.0
85.078102	13278.30957
85.083801	126852.601562
95.048698	61490.71875
95.068199	33275.699219
96.045601	15340.80957
96.052101	248186.296875
97.064796	18300.449219
98.067802	73601.398438
99.043701	332193.3125
100.047096	9949.269531
101.022797	61987.800781
102.026299	63900.0
112.067497	10495.5
112.075302	144405.703125
113.059402	24439.720703
113.078697	760819.3125
123.043999	14057.330078
124.047096	254683.296875
140.069702	20086.169922
141.073593	1895338.0
142.057602	234036.296875
159.084198	50421.480469
173.517502	10178.769531
174.443298	8438.349609
176.529099	8156.879883
204.179398	8157.939941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114800
PEPMASS=159.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Succinylacetone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114800
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114800
SCANS=1294
55.0177	92586.4375
56.021099	62369.898438
58.064999	26179.230469
59.068298	25186.970703
59.1954	9151.580078
66.555702	8024.319824
67.053902	15129.75
68.057297	38100.601562
70.065002	8866.009766
71.0681	9566.30957
73.028198	33081.070312
74.031799	19659.189453
84.044098	398426.5
84.080498	24927.089844
85.028	28315.910156
85.041496	29066.720703
85.047501	500374.09375
85.0839	52559.199219
85.154404	9740.969727
95.048897	29302.109375
95.068001	9488.240234
96.0522	110237.5
98.067902	44267.199219
99.0438	149486.203125
99.063301	10191.669922
101.023102	33622.488281
102.026398	24762.769531
107.992302	8443.959961
112.075401	70299.117188
113.078796	336490.8125
123.043602	8692.69043
124.047203	126600.398438
124.687599	8443.049805
126.005798	8969.830078
140.070007	9502.610352
140.851196	10877.530273
141.0737	896310.8125
141.301193	10619.030273
142.057693	104458.203125
150.505295	8537.410156
159.084503	27149.140625
161.748199	8748.55957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114802
PEPMASS=165.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-p-coumaric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114802
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114802
SCANS=1295
50.0154	9863.259766
51.0229	46258.429688
53.002499	17653.689453
55.0177	10065.610352
56.9422	10354.469727
62.015202	14970.349609
63.0229	50133.691406
65.033997	80729.710938
65.0383	2355529.0
65.042603	365621.09375
65.0448	83320.382812
67.054001	20615.640625
72.025398	9109.709961
72.937103	12842.650391
75.022697	45596.570312
77.0382	47710.5
89.038902	20594.019531
90.046204	27331.720703
90.947197	13904.889648
91.0467	309580.0
91.053902	9907370.0
91.060997	1043536.0
91.064201	320441.90625
93.070198	11732.469727
94.041	15259.030273
95.048798	599231.3125
95.056396	55391.089844
101.0383	31237.980469
103.053802	58577.0
104.9627	13850.910156
105.044403	248185.5
107.012398	72648.039062
111.043701	49799.890625
118.0411	46403.300781
119.048798	8073339.0
119.059402	561902.3125
119.063797	279624.40625
120.056503	39665.570312
121.039299	48559.550781
122.035797	43435.480469
122.973396	12522.259766
123.043701	203685.59375
129.044403	88792.34375
147.043793	19394050.0
147.057999	1051723.0
147.064102	604007.875
150.030701	24138.109375
165.054504	885737.375
165.071198	36340.03125
165.078598	27057.460938
168.041107	21850.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114805
PEPMASS=165.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-p-coumaric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114805
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114805
SCANS=1296
51.023102	54055.851562
51.685101	32426.769531
56.181702	33327.449219
63.022999	67893.453125
65.033997	113038.296875
65.0383	3336402.0
65.042603	527148.375
75.023003	54986.371094
77.038696	59673.21875
89.038902	48511.179688
91.0467	477668.8125
91.053902	15463330.0
91.060997	1599223.0
91.064201	483904.8125
95.048798	916581.6875
95.056198	99612.492188
103.054001	78752.523438
105.044403	355301.8125
107.012299	107275.101562
109.564598	35463.828125
111.043602	102219.601562
111.0522	51155.089844
118.041199	63907.730469
118.298203	36813.960938
119.048798	13637320.0
119.059402	936677.375
119.063904	456749.59375
120.056702	59939.371094
121.039597	84051.429688
122.036797	46140.691406
123.043701	321293.09375
129.044495	104896.5
135.772293	38353.019531
147.043793	33392900.0
147.058105	1766854.0
147.063995	1012217.0
165.054504	1347248.0
165.071396	56668.539062
173.497192	106608.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114806
PEPMASS=165.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-p-coumaric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114806
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114806
SCANS=1297
54.252701	65794.960938
55.335999	64449.609375
63.022999	66832.546875
65.0383	2860458.0
65.042702	438972.59375
70.930496	66261.789062
91.053902	13099260.0
91.061096	1322481.0
91.064201	445786.40625
95.048798	832199.6875
105.044296	205406.703125
107.013298	106266.296875
111.044296	67563.523438
118.041603	86490.09375
119.048897	11681280.0
119.059402	796182.3125
119.064003	412635.0
123.0438	304236.90625
129.045395	89728.1875
147.043793	27646730.0
147.058197	1429662.0
147.064194	880146.875
157.681595	68001.9375
165.054596	1149480.0
168.041306	68167.382812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114808
PEPMASS=165.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-p-coumaric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114808
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114808
SCANS=1298
52.098301	39405.28125
56.852699	40844.710938
57.015099	36783.851562
65.0383	2220532.0
65.042702	337345.90625
66.481102	38430.230469
68.195999	38327.421875
81.823402	41126.910156
91.053902	10144760.0
91.060997	992080.375
91.064201	346738.8125
95.048798	600078.875
95.056396	59047.878906
105.044403	267649.3125
107.012497	116346.601562
110.028801	35471.859375
111.044197	45208.640625
118.041397	55196.5
119.048798	7586728.0
119.059402	496845.59375
119.063904	252993.40625
120.056602	37717.898438
122.0364	84853.429688
123.043701	150460.09375
129.044403	114095.601562
132.483704	38639.351562
147.043793	15022780.0
147.058105	768464.125
147.063995	476268.1875
165.054398	793908.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114810
PEPMASS=165.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-p-coumaric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114810
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114810
SCANS=1299
51.023102	18113.349609
51.577099	21861.630859
56.9422	40705.839844
57.879299	17116.800781
63.0229	25414.380859
65.0383	1318552.0
65.042603	198909.796875
67.053802	25040.029297
69.365402	20267.470703
72.936699	69838.117188
75.022499	29733.050781
77.038498	27046.449219
90.947502	53833.089844
91.053902	5489372.0
91.060997	542563.6875
91.064201	195433.703125
91.581802	19652.970703
95.048798	352360.5
95.056099	33521.101562
104.962898	57622.609375
105.044197	153712.796875
107.012398	118137.796875
111.044296	21768.279297
118.041	31582.109375
119.048798	4207453.0
119.059402	273827.90625
119.063797	162436.796875
121.0401	23685.550781
122.035896	81448.828125
122.974197	40435.179688
123.043602	99756.507812
129.044403	50906.109375
137.029297	22629.029297
147.043701	10264480.0
147.057999	526529.3125
147.063995	346241.90625
150.031006	38636.039062
157.257004	20330.179688
165.054398	590844.875
168.042206	32212.730469
173.476501	41653.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114812
PEPMASS=165.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-p-coumaric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114812
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114812
SCANS=1300
51.023499	10184.570312
56.153301	7059.450195
63.023499	10932.25
65.039001	23972.279297
89.039101	12260.490234
91.054901	9861.740234
102.107201	10378.379883
119.0494	9144.580078
123.043503	11704.25
146.037704	13178.860352
147.043793	28694750.0
147.058105	1553622.0
147.064194	921747.875
150.031296	18502.820312
165.054703	25970.070312
173.477097	18386.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114813
PEPMASS=165.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-p-coumaric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114813
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114813
SCANS=1301
51.8778	73788.09375
65.833199	81919.710938
81.184998	95157.203125
85.257896	95786.109375
87.226601	87194.1875
147.0439	27349990.0
147.058304	1567134.0
147.064301	884384.5
153.645004	90438.023438
173.477005	150714.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114815
PEPMASS=165.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-p-coumaric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114815
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114815
SCANS=1302
80.5877	9373.049805
97.827904	7478.009766
98.943901	8261.570312
123.588799	10176.540039
147.043793	4113558.0
147.058105	222117.5
147.064194	127654.898438
150.031006	10570.519531
165.055496	17381.960938
173.477798	15103.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114817
PEPMASS=175.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Indoleacetamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114817
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114817
SCANS=1303
51.205601	584934.3125
63.022999	605845.875
77.038803	1772241.0
80.2929	562366.625
95.048897	17499050.0
95.056198	1598268.0
102.046097	1966048.0
103.053902	59470680.0
103.062599	4938720.0
104.049797	1062196.0
105.044403	11255590.0
117.056999	3010258.0
128.049301	9125321.0
129.057495	1778212.0
130.064896	867584576.0
130.076904	52441940.0
130.081894	27756240.0
132.080994	916568.375
146.059906	5966484.0
158.059998	29405430.0
158.075607	1454644.0
175.086502	20368770.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114818
PEPMASS=175.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Indoleacetamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114818
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114818
SCANS=1304
51.0233	1595612.0
57.3195	918522.125
77.038902	2299782.0
95.048798	19105380.0
95.056198	2105531.0
102.045898	2844219.0
103.053902	64104400.0
103.0625	5172221.0
104.049698	1862623.0
105.044403	11805630.0
117.057098	4147291.0
128.049393	10219720.0
129.057907	2189973.0
130.064896	1056270976.0
130.076904	64953712.0
130.081894	32418550.0
132.082596	1317565.0
146.059906	5943460.0
158.059998	37792968.0
158.0755	1626416.0
175.086502	29021980.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114820
PEPMASS=175.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Indoleacetamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114820
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114820
SCANS=1305
63.996498	1021096.0
66.6063	1064909.0
73.300797	1242388.0
77.038803	1927885.0
79.208603	1122887.0
95.048798	17135830.0
100.067802	1048767.0
102.046402	3226975.0
103.053802	59631540.0
103.0625	4904958.0
104.049004	1417093.0
105.044296	9908602.0
117.056999	3375688.0
128.049194	7489284.0
129.057007	1620918.0
130.064804	910339200.0
130.076904	56177240.0
130.081894	29245560.0
132.082108	1882634.0
146.059692	5419482.0
158.059906	33384440.0
175.086502	25180170.0
183.584106	1247959.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114822
PEPMASS=175.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Indoleacetamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114822
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114822
SCANS=1306
54.5047	981395.3125
56.626099	884628.875
77.039001	1833304.0
95.048798	9401171.0
95.056297	2031628.0
100.167801	865689.8125
102.046898	1536259.0
103.053902	41649832.0
103.0625	4000172.0
105.044403	7698728.0
117.057404	1951985.0
123.806198	879915.625
128.049393	5713132.0
129.057602	1097517.0
130.064896	626024384.0
130.076996	37975192.0
130.081894	21518780.0
146.059799	4423049.0
158.059998	21599480.0
175.086502	17589590.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114823
PEPMASS=175.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Indoleacetamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114823
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114823
SCANS=1307
50.155998	734164.5
65.3181	712001.625
69.931396	763236.3125
87.302498	670181.125
92.869202	787701.8125
95.048798	6516976.0
103.053902	22870110.0
105.044403	4772341.0
114.610802	813050.1875
117.057098	1986694.0
128.049301	2860178.0
130.064896	387905312.0
130.076904	22707190.0
130.081802	12532810.0
135.376495	777129.8125
146.059494	2034800.0
158.059998	12932230.0
173.496796	1157759.0
175.086395	11040220.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114825
PEPMASS=175.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Indoleacetamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114825
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114825
SCANS=1308
50.015598	263692.6875
51.023399	359310.1875
63.0233	186252.09375
77.0392	642328.375
89.0401	221256.5
129.057602	731378.0
130.064896	351501312.0
130.076996	22647100.0
130.082001	11677510.0
150.430099	215348.296875
158.059998	213086000.0
158.075897	10374120.0
158.082596	7003712.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114827
PEPMASS=175.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Indoleacetamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114827
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114827
SCANS=1309
60.061298	973953.3125
61.726601	1031952.0
80.902901	1056538.0
107.968498	1350471.0
129.057907	1066638.0
130.064804	390119808.0
130.076904	24781650.0
130.081894	12863570.0
158.059906	248027504.0
158.075806	11942920.0
158.082504	7995919.0
165.740707	1134101.0
193.060303	1167982.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114828
PEPMASS=175.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Indoleacetamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114828
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114828
SCANS=1310
51.5345	808488.125
55.308701	886609.625
71.036301	1176982.0
83.940697	870197.8125
130.064896	182800496.0
130.076904	11291640.0
130.082001	5463406.0
137.529602	817914.875
158.059906	117328896.0
158.075897	5584939.0
173.4785	2146665.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114830
PEPMASS=175.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Indoleacetamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114830
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114830
SCANS=1311
53.617901	391687.09375
71.995102	349724.1875
130.064896	53871648.0
130.076996	3724139.0
130.081894	1600569.0
158.059906	33393560.0
158.076096	1714592.0
168.908005	337930.1875
173.476196	606968.875
202.818497	349486.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114832
PEPMASS=175.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Indoleacetamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114832
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114832
SCANS=1312
63.214699	166128.40625
66.666603	182468.203125
67.684402	193930.796875
76.402901	196891.796875
77.038597	1203078.0
80.914101	185659.59375
95.048897	5147108.0
95.055	291976.0
100.502098	199059.5
102.046303	669883.8125
103.054001	17857200.0
104.049202	463835.6875
105.044502	2440337.0
108.186699	177874.59375
117.049202	218383.203125
117.057198	1222113.0
118.065102	347723.6875
128.049393	2210801.0
129.057007	474161.6875
129.864304	386738.8125
129.8797	267771.09375
129.915497	210826.0
130.065002	199963600.0
130.244095	205848.703125
130.273407	258978.203125
144.0802	219618.90625
146.059799	1259317.0
158.059998	4698158.0
158.073807	249417.90625
175.086395	1274108.0
201.862396	191452.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114833
PEPMASS=175.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Indoleacetamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114833
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114833
SCANS=1313
59.145699	299427.6875
77.038902	415556.59375
95.048897	1950272.0
100.895302	344570.8125
103.054001	7596943.0
105.044601	1233244.0
119.4842	304427.0
119.505997	349418.5
128.049393	1053426.0
129.858795	339888.0
129.869293	962068.5
130.064896	105148096.0
130.256104	557398.8125
130.266998	837588.125
146.059692	844554.3125
158.059692	2658925.0
175.086304	706869.625
182.229004	362458.09375
186.905304	313828.1875
195.583801	359412.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114835
PEPMASS=175.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Indoleacetamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114835
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114835
SCANS=1314
64.616798	163610.203125
77.038399	161625.203125
80.638397	147304.90625
82.639603	143893.0
95.048798	1029480.0
103.054001	3110117.0
104.5504	138037.296875
105.044502	526151.125
113.181297	123336.5
125.253502	133217.703125
128.048996	378910.6875
130.065002	41000328.0
146.060501	188757.5
158.059799	866119.8125
173.514206	183468.90625
175.086807	293480.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114837
PEPMASS=181.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-caffeic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114837
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114837
SCANS=1315
50.0154	18298.470703
51.0229	21128.150391
53.0023	15444.959961
55.017799	24490.669922
56.964699	20429.929688
56.9674	10358.849609
62.015301	22943.880859
63.022701	353543.5
63.026798	48373.039062
65.0383	149798.59375
65.042503	18929.230469
66.217796	8602.740234
68.997002	18397.080078
70.947899	10415.429688
73.820602	8003.339844
75.232803	7735.310059
77.0383	56981.570312
79.053902	573046.125
79.0597	61978.371094
79.062599	20465.439453
79.303398	7652.600098
84.959396	150113.796875
84.965698	16747.410156
88.030998	11650.139648
89.0382	6987647.0
89.045097	714044.3125
89.048302	256040.796875
91.053902	178787.203125
93.033203	39678.898438
95.048798	587366.125
95.056396	54698.300781
102.969902	25503.970703
105.044403	399178.5
105.053101	32349.230469
106.041496	10266.200195
107.048798	806631.375
107.057899	65539.9375
107.061996	23954.380859
111.0438	149971.203125
115.340797	8431.150391
117.033203	3047856.0
117.043503	208238.796875
117.047897	104788.601562
119.049202	22718.509766
120.981003	10730.099609
124.051102	15227.370117
129.044601	14623.740234
134.036804	19572.279297
135.043793	5041381.0
135.056503	268888.3125
135.061707	174765.90625
136.051804	34625.75
139.038895	61914.699219
145.028198	1632953.0
145.041306	145217.90625
145.049896	60312.460938
146.201202	12982.120117
146.221695	11447.179688
149.059402	56107.28125
163.038803	9808591.0
163.055695	399133.90625
163.062607	287684.40625
177.054199	38230.421875
177.738495	7887.350098
181.048706	226191.296875
181.070999	27181.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114838
PEPMASS=181.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-caffeic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114838
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114838
SCANS=1316
50.0149	14643.75
51.022598	24397.990234
53.001999	15206.5
53.017799	7958.390137
56.0186	7420.600098
56.964199	42670.640625
62.014702	19170.599609
63.0224	263887.90625
65.037903	134391.40625
68.996597	16964.189453
77.037903	42905.910156
79.053497	482410.0
84.959	161953.09375
89.037804	5323103.0
91.053497	155362.90625
93.0327	33138.261719
94.040604	7465.990234
94.082603	7849.25
95.048401	476248.8125
102.969597	38443.339844
105.043999	318388.3125
107.048401	682075.1875
110.035896	8703.160156
111.043297	112517.5
117.032799	2459134.0
119.048203	30404.070312
124.050499	9596.849609
129.044495	10302.049805
134.036102	10349.150391
135.043396	4133309.0
136.050995	25388.320312
137.058395	8978.44043
139.038406	69865.453125
145.027802	1560069.0
145.039307	88327.453125
146.203705	18948.130859
149.059006	35511.671875
163.038498	11168260.0
173.476303	16490.310547
177.054001	42391.851562
181.048401	278408.59375
181.070694	37076.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114840
PEPMASS=181.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-caffeic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114840
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114840
SCANS=1317
50.179401	9260.5
51.0229	15157.540039
55.017899	12080.240234
56.9646	82209.453125
56.967999	11639.259766
63.022701	100149.796875
63.026699	13459.639648
65.0383	47042.738281
68.9972	9143.820312
77.038902	18554.619141
79.028297	8976.959961
79.053902	160853.296875
79.059601	21517.359375
84.959396	425280.8125
84.965797	42950.269531
89.0382	2000623.0
89.045097	200571.5
89.048302	65653.390625
91.054001	51030.058594
93.033699	8469.150391
95.048798	171828.90625
95.056198	15562.330078
97.007797	12766.330078
102.969902	95387.203125
105.044403	122811.0
107.048798	211760.203125
110.228401	9212.700195
111.043701	46426.5
116.985603	28052.289062
117.033203	872348.8125
117.043503	55098.320312
117.047897	34334.75
119.049202	10888.080078
120.741997	7824.879883
120.980598	39883.371094
120.9897	9227.160156
121.553703	7591.620117
122.116402	8051.810059
124.0504	20043.650391
134.996094	44627.25
135.043793	1438169.0
135.056595	82229.203125
135.061798	37914.800781
139.038803	25003.710938
145.028198	514439.59375
145.041397	43838.089844
149.060104	17415.210938
151.039597	14631.509766
163.038803	3849537.0
163.055695	149796.0
163.062698	112969.796875
166.259293	9195.209961
173.476898	20324.220703
177.054596	18608.349609
181.047501	237930.5
181.071304	37880.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114842
PEPMASS=181.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-caffeic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114842
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114842
SCANS=1318
56.9646	106399.5
56.968102	16706.619141
58.1931	7600.5
59.955601	9371.480469
63.0228	59709.871094
65.0383	28566.289062
71.331497	8072.950195
79.053902	108997.203125
79.0597	14145.629883
84.959396	577648.3125
84.965897	63301.371094
89.0383	1357853.0
89.045197	137807.90625
89.0485	46419.371094
91.054001	43093.300781
95.048897	130164.203125
95.056297	11486.139648
97.007698	16663.230469
102.970001	143432.796875
105.044502	84978.101562
107.048897	154058.59375
111.023697	19617.949219
111.0439	41447.378906
116.985802	30986.369141
117.033302	559579.375
117.043503	33304.109375
119.0495	10501.099609
120.980598	48907.960938
124.050697	20375.060547
125.002899	12191.849609
134.996307	51874.539062
135.0439	957792.125
135.056503	49564.261719
135.062103	39645.769531
138.066605	8360.599609
139.039703	15060.820312
145.028305	356810.8125
145.041504	25727.210938
148.976303	10108.25
149.060196	13513.400391
153.007797	10235.650391
163.039001	2634128.0
163.055801	109410.796875
163.062607	80353.476562
173.497498	17981.830078
177.055099	15380.599609
181.047699	150183.796875
181.071198	41121.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114843
PEPMASS=181.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-caffeic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114843
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114843
SCANS=1319
58.5298	27661.869141
64.4524	26650.800781
73.6325	31136.119141
115.225601	25900.490234
119.822899	26317.050781
148.257294	29058.570312
153.091202	34250.539062
163.038895	6200084.0
163.055801	265992.1875
163.062607	205952.203125
204.350006	27196.699219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114845
PEPMASS=181.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-caffeic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114845
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114845
SCANS=1320
54.962101	5092.069824
63.022701	19236.880859
65.038498	14991.55957
68.997002	4435.959961
70.000298	4849.439941
74.700897	4173.189941
77.0382	7260.359863
78.041901	4362.220215
79.053902	36149.429688
80.057198	12470.900391
89.0383	345510.0
90.036102	5971.839844
90.041603	107443.703125
91.054001	21937.269531
92.057404	32760.380859
95.049004	26307.699219
96.051903	5935.720215
105.044296	19379.820312
106.065002	5081.189941
107.048897	37370.441406
107.068199	23437.769531
111.043701	5721.870117
116.0494	19355.140625
117.033203	152512.09375
117.052498	112809.5
118.036598	22503.839844
118.060501	44723.191406
134.059799	10637.959961
135.043701	180674.296875
135.063202	69693.15625
135.637695	4766.359863
136.047607	6079.459961
145.028107	70070.976562
145.047501	87703.65625
146.031601	31239.570312
163.038803	342864.59375
163.057404	51307.160156
177.132202	4519.5
181.068604	223890.40625
181.087097	10588.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114847
PEPMASS=181.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-caffeic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114847
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114847
SCANS=1321
57.741501	7357.879883
63.022598	18961.039062
65.0382	18244.75
65.530098	8947.830078
77.038498	10161.419922
79.053902	41453.988281
80.057198	9075.719727
89.0382	362989.59375
90.041702	84018.0
91.054199	18870.470703
92.057198	18051.529297
95.048698	23831.310547
100.179703	8458.25
105.044502	15296.5
106.684998	8019.410156
107.048698	50051.320312
107.068802	9204.759766
116.049202	18544.75
117.033203	150153.5
117.052498	72744.65625
118.037003	20552.970703
118.0606	30238.359375
135.043793	188340.09375
135.0634	43732.808594
145.028198	89822.6875
145.047607	68244.9375
146.031693	29012.789062
163.038803	475305.0
163.057098	41334.359375
163.678299	8695.099609
175.444595	7887.319824
181.068802	208946.796875
203.372406	8009.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114848
PEPMASS=181.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-caffeic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114848
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114848
SCANS=1322
63.022701	22348.509766
64.137299	3167.340088
65.0383	12599.900391
66.041603	4378.069824
68.997002	7572.029785
77.0383	11249.110352
79.049599	4779.560059
79.053902	45470.0
80.057098	14449.5
87.447197	3559.51001
89.0382	390327.3125
90.041603	86779.796875
91.053902	17395.929688
92.057198	24500.980469
92.450104	3966.439941
95.048698	31876.419922
96.052101	7611.810059
105.044403	15486.629883
106.047997	5496.279785
106.0653	5981.689941
107.048897	44250.0
107.068398	21650.179688
108.052399	4607.22998
111.043999	8988.240234
116.048897	10190.629883
117.033096	154803.203125
117.052597	86776.320312
118.036499	23377.449219
118.060402	41561.46875
120.052299	3954.080078
134.059296	9061.19043
135.043793	225283.40625
135.063202	55790.019531
136.047501	9742.400391
136.071106	5172.140137
145.028107	72799.546875
145.047501	62893.378906
146.031693	16419.599609
157.064697	3541.73999
160.6474	3657.439941
163.038803	358157.09375
163.057205	31809.730469
181.068604	174358.796875
186.056107	3794.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114850
PEPMASS=181.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-caffeic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114850
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114850
SCANS=1323
50.980301	4295.140137
51.9263	4921.97998
79.053902	13791.519531
79.309196	4953.560059
80.057404	11483.480469
81.736702	4871.609863
89.0383	105145.101562
90.041801	67065.882812
91.053902	8266.94043
92.057297	21461.160156
95.049004	11933.030273
96.051903	8321.820312
105.044899	8508.540039
106.0644	6025.879883
107.0495	9880.799805
107.068199	18406.839844
116.005501	4574.850098
116.049004	8280.929688
117.033096	29401.089844
117.052498	70230.5625
118.036499	15166.870117
118.060402	33584.210938
124.755402	5152.97998
135.043793	34226.199219
135.063004	39108.238281
145.027695	16421.630859
145.047501	56276.21875
146.031906	16530.470703
163.038696	66471.828125
163.057907	19678.529297
181.068604	133441.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114852
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114852
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114852
SCANS=1324
53.002602	1569547.0
55.145199	1507697.0
58.969898	1576720.0
63.022999	2384130.0
63.2883	1509875.0
65.039001	1493083.0
65.332802	1393423.0
67.679497	1382863.0
72.993599	1496999.0
89.0382	226262304.0
89.045097	21986570.0
89.048302	7851659.0
95.352898	1755234.0
116.049103	439646016.0
116.059402	29364800.0
116.063599	12695200.0
117.033096	6678338.0
119.049202	1844316.0
129.044403	11460100.0
134.059799	61763552.0
134.072098	3300299.0
144.044296	26397340.0
148.076004	2976578.0
154.040207	3013361.0
161.048203	1607019.0
162.054794	2161918976.0
162.071106	93821648.0
162.078094	68626040.0
164.059296	4305168.0
173.475693	3313275.0
176.070404	6915083.0
190.049698	947009920.0
190.080399	25759250.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114853
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114853
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114853
SCANS=1325
89.0383	298477696.0
89.045197	28356160.0
116.049202	555389824.0
116.059502	36518328.0
116.063599	20456380.0
117.033302	7606304.0
129.044205	14824990.0
134.059799	87898000.0
134.072205	6745006.0
144.044296	30554900.0
148.075699	5712387.0
162.054794	2591544064.0
162.071198	113557696.0
162.078293	86097752.0
164.058701	4519276.0
176.070602	7298679.0
190.049805	1215009024.0
190.071304	40625640.0
190.080307	31046300.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114855
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114855
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114855
SCANS=1326
59.164001	4916161.0
79.269501	4139329.0
89.0383	242063808.0
89.045197	23485820.0
89.459099	4134987.0
116.049202	440796608.0
116.059502	27936490.0
116.063599	15952180.0
129.045197	10405980.0
134.059799	72992792.0
144.044296	25824640.0
148.075699	5737082.0
162.054901	2112189056.0
162.071198	90270784.0
162.078293	70960336.0
176.071396	10101390.0
190.049805	956148480.0
190.071396	30641400.0
190.0802	24775340.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114856
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114856
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114856
SCANS=1327
62.380001	4347400.0
63.0228	5004259.0
75.989998	3877106.0
89.0382	205164192.0
89.045097	21685130.0
116.049103	420334784.0
116.059502	32704780.0
117.033699	7499045.0
129.044693	9790094.0
134.059799	56987048.0
144.044601	10530630.0
162.054794	2040952960.0
162.071198	93454224.0
162.078094	60954540.0
173.478195	7221260.0
190.049698	805550592.0
190.071198	26609000.0
190.080307	22072660.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114858
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114858
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114858
SCANS=1328
53.5392	3790874.0
89.0383	131829000.0
89.045197	12178390.0
95.788002	3588444.0
116.049103	276154400.0
116.059402	19225780.0
129.045105	6333251.0
131.865204	3343272.0
134.059692	43962968.0
135.966995	3680582.0
144.044403	16765580.0
162.054794	1335769984.0
162.071106	58888832.0
162.078201	43683820.0
176.071304	6483951.0
190.049698	571565312.0
190.071304	19665240.0
190.080002	14994330.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114860
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114860
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114860
SCANS=1329
89.039398	3869220.0
92.1418	1825165.0
144.044907	8944198.0
145.052597	2390340.0
162.054794	553544320.0
162.071106	26960000.0
162.078094	16969410.0
190.049698	1940179968.0
190.071106	69198800.0
190.0802	51782592.0
191.054504	2438191.0
192.054504	3329033.0
204.065308	5551697.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114861
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114861
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114861
SCANS=1330
78.293297	4640464.0
151.789795	5324767.0
157.458405	4597286.0
162.054901	506884704.0
162.071106	26848520.0
162.078598	14957250.0
172.039307	5089269.0
190.049805	1845622016.0
190.071198	69947360.0
190.080307	48528480.0
203.640701	4773300.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114863
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114863
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114863
SCANS=1331
50.7841	3577076.0
72.291199	3522643.0
94.129402	3403932.0
98.2267	4017050.0
112.060204	3462020.0
125.396202	3445028.0
125.978401	3920628.0
162.054794	217587104.0
162.071198	9305460.0
173.476303	7135803.0
190.049698	863783808.0
190.071198	32773420.0
190.080093	23658530.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114864
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114864
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114864
SCANS=1332
51.112099	1454312.0
52.351799	1596742.0
56.937599	1346571.0
113.452003	1663926.0
162.054794	91168224.0
162.070999	4912396.0
190.049805	361454112.0
190.071304	12141160.0
190.0802	9725872.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114866
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114866
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114866
SCANS=1333
51.190498	635381.8125
60.965	603872.3125
69.855202	705351.125
89.038498	59768920.0
112.744202	623287.3125
116.0494	102923504.0
117.033501	1337354.0
124.517601	624814.3125
129.044693	2429534.0
134.059906	6401627.0
144.044205	4895058.0
147.4888	603712.875
157.075806	3909855.0
162.054901	340846912.0
162.319397	677735.1875
185.070496	1951113.0
190.049805	74581792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114868
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114868
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114868
SCANS=1334
67.609299	842107.875
70.399902	684487.875
89.038399	63710672.0
116.049301	113294000.0
117.033501	1349147.0
125.836502	1010936.0
129.044693	1758861.0
134.059799	6814194.0
144.044296	4632745.0
154.040298	1138676.0
157.075897	4917951.0
162.054901	318467296.0
163.057693	1346305.0
185.070404	903769.125
190.049805	75126192.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114869
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114869
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114869
SCANS=1335
60.044498	708256.125
63.0233	903592.6875
76.083	753019.375
89.038399	54054700.0
116.049301	93554272.0
117.033699	1073406.0
129.044601	2133215.0
130.065002	842811.3125
134.060104	5137456.0
144.044296	3792234.0
152.248505	724194.875
157.076202	4020649.0
162.054901	311795104.0
173.516998	1247304.0
185.070496	1548982.0
190.049805	85612512.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114871
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114871
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114871
SCANS=1336
60.746899	737674.6875
61.3465	755430.625
89.038498	56369140.0
92.823303	762751.6875
98.507599	766792.875
116.049301	93185560.0
117.033302	1174801.0
129.044495	1733193.0
134.059998	6262048.0
140.230804	785482.8125
144.0448	2434179.0
154.039597	955624.125
157.075897	3967455.0
162.054901	282506688.0
162.246704	735293.125
184.902496	915856.8125
185.070099	1294244.0
190.049698	61835420.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114872
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114872
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114872
SCANS=1337
64.466797	730100.375
89.038597	49734608.0
116.0494	85543928.0
117.033203	1257123.0
122.108498	920556.375
129.044998	1803993.0
134.059998	5676519.0
144.044403	2883454.0
157.075897	3278192.0
162.054993	302050400.0
173.514008	1011700.0
185.071304	1372521.0
190.049896	77695056.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114874
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114874
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114874
SCANS=1338
76.780502	748473.0
99.068901	566963.875
114.269699	617972.375
144.044998	1260308.0
162.054901	41857940.0
173.501099	839152.125
190.049896	256565200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114876
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114876
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114876
SCANS=1339
59.993801	739024.375
73.825897	653316.8125
81.222801	700458.125
86.311203	796405.875
131.420395	671727.1875
144.044205	920210.8125
162.054703	45473620.0
163.621201	758125.375
173.516006	1053713.0
190.049698	278052800.0
191.055099	1109574.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114878
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114878
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114878
SCANS=1340
69.013901	722471.125
94.884399	705626.0
95.644699	666341.375
115.090202	765168.8125
162.054794	41001448.0
175.764801	672524.0
189.689697	904974.3125
189.707397	2763859.0
190.049896	258074000.0
190.384598	1433690.0
190.404205	2382103.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114880
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114880
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114880
SCANS=1341
50.3424	709476.3125
69.592903	690403.3125
146.992599	692545.625
162.054993	29175780.0
190.049896	201404192.0
206.911697	759764.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114881
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kynurenic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114881
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114881
SCANS=1342
71.765999	603003.3125
93.933998	558233.8125
93.958603	540389.6875
98.871201	511672.3125
158.9496	543521.3125
162.054901	11512410.0
178.178101	618345.875
190.049896	77142384.0
207.494095	586968.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114883
PEPMASS=197.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AH0675000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1OC)CC(=O)O
INCHI=InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114883
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114883
SCANS=1343
50.015499	76966.210938
51.022999	365579.09375
51.025902	55802.980469
52.030899	70622.46875
53.002701	49552.910156
53.038898	56668.671875
55.017799	178126.90625
55.021099	54040.910156
55.054199	77412.179688
63.023399	80840.1875
64.031097	36239.519531
65.038498	867349.625
65.0429	115034.0
66.046303	127558.601562
67.0541	243949.296875
67.058502	53584.738281
68.025497	79090.03125
68.029297	24423.740234
72.741501	20850.169922
77.038597	814791.125
77.043999	77550.859375
78.046303	1947491.0
78.052101	231268.296875
79.018204	39549.179688
79.048401	148779.40625
79.054199	4344792.0
79.059998	538464.625
79.062599	148447.90625
80.056099	133358.203125
80.061996	3621426.0
80.067902	443477.8125
80.070503	124165.203125
81.034103	47874.210938
81.069603	33620.320312
82.041496	57999.21875
89.038597	1012989.0
89.045601	111682.203125
90.039497	184501.59375
90.046402	5813205.0
90.053299	590395.625
90.056602	222003.90625
91.054199	7822240.0
91.061302	799761.3125
91.064499	258122.09375
92.026398	50804.640625
92.061897	188619.796875
93.033401	168865.203125
93.069901	274174.0
94.041298	357070.09375
94.048698	29049.660156
95.049103	2501714.0
95.056801	235542.5
95.060402	70752.101562
103.054199	46180.519531
105.0336	3441741.0
105.044701	1184808.0
105.053001	130674.796875
106.041397	5017181.0
106.0504	410940.90625
106.054199	183400.40625
107.049103	37422520.0
107.058197	3096722.0
107.062202	1178958.0
108.056999	10867150.0
108.0662	853084.625
108.070099	356628.09375
109.064697	730838.3125
109.073601	57976.941406
118.041298	2374048.0
118.051804	175791.40625
119.049202	456871.1875
119.060402	397317.90625
119.070503	37006.511719
121.028503	179486.5
121.065002	232182.796875
122.037697	55889.019531
122.073402	43917.121094
123.044296	211589.296875
123.080498	177063.703125
124.053497	28960.960938
126.328598	34759.101562
135.044205	9177436.0
135.0569	597613.875
135.062103	255390.40625
136.052094	3903269.0
136.065201	220181.0
136.070297	123929.796875
137.059906	343786.40625
138.067505	137620.5
151.075394	173129200.0
151.090698	8507134.0
151.096802	5188868.0
152.046707	53897.25
152.079102	49093.300781
182.058105	193932.296875
197.081207	292170.0
202.078293	932.599976
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114885
PEPMASS=197.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AH0675000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1OC)CC(=O)O
INCHI=InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114885
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114885
SCANS=1344
50.015499	55608.769531
51.022999	380677.40625
52.031101	71193.867188
53.002602	53383.210938
53.038799	95221.4375
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006114887
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00006114887
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114887
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006114889
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114889
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114889
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006114890
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114890
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114890
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END IONS

BEGIN IONS
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PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Genistein - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114892
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114892
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Genistein - 40.0 eV [M+H]+
PI=PI
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INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114894
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114894
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006114895
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Genistein - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114895
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114895
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119.048798	9394376.0
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121.027901	5835572.0
121.038002	1901441.0
128.062103	1631468.0
131.048599	5306819.0
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133.0289	1197816.0
135.0439	1316203.0
137.023407	1929776.0
141.069504	12736820.0
144.057693	1883892.0
145.028198	7882959.0
145.065994	1760166.0
147.0439	2794828.0
147.080795	1457139.0
149.023102	17716260.0
150.030197	1171437.0
153.018005	59826580.0
155.049301	2286128.0
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159.0802	1811200.0
165.018402	4602240.0
169.064697	13645030.0
173.060501	2347648.0
173.5009	1751938.0
175.0755	1564999.0
183.028305	1157576.0
183.045303	1854497.0
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187.039307	1694182.0
187.0755	4618109.0
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197.059692	12630790.0
200.047699	2893947.0
201.055405	1702988.0
213.055298	2749343.0
215.070297	37877360.0
221.554504	986607.8125
225.053894	3419074.0
227.072296	971985.875
228.042892	1127359.0
240.752502	1021713.0
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253.049606	14605170.0
265.85199	991307.3125
271.060303	461322400.0
272.063812	8928292.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114897
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Genistein - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114897
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114897
SCANS=1351
65.038399	4185715.0
67.017601	3154420.0
68.996902	4864001.0
69.033203	1137109.0
81.033501	1109692.0
89.038803	962723.375
91.054001	33983720.0
91.061096	2886706.0
95.012299	1281417.0
98.941101	856546.5
99.8004	887425.3125
103.054398	1522911.0
105.032997	1007363.0
107.048698	3257335.0
111.008003	1341485.0
115.053902	4664018.0
115.062897	1680525.0
117.069901	1376587.0
119.048698	7415862.0
119.059303	1482381.0
121.028099	5802224.0
121.038902	1355067.0
127.0382	987313.3125
128.062393	1626054.0
129.070694	1252818.0
131.048798	4934880.0
131.085693	1776488.0
135.044403	1743692.0
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144.057297	1340925.0
145.028198	9536372.0
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147.043396	2598829.0
147.080704	1647533.0
149.023102	17220200.0
150.030701	952916.3125
153.018097	61381808.0
155.048798	1997360.0
157.064407	1027936.0
159.044006	7360242.0
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165.018005	3922486.0
168.057404	1687811.0
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175.077499	1092729.0
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185.059402	1719911.0
187.039902	1382109.0
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200.0466	2365193.0
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213.054703	2275832.0
215.070404	36662500.0
225.054703	2944479.0
228.042007	1335872.0
242.0569	1194480.0
243.065399	24523810.0
253.049805	13049140.0
271.060394	423457088.0
272.064514	1670814.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114899
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Genistein - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114899
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114899
SCANS=1352
60.0774	812079.1875
65.038399	3464351.0
66.578598	878794.8125
67.017601	2510593.0
67.0214	868998.125
68.996902	4877816.0
70.987396	840461.875
81.033401	757721.3125
91.053902	29639300.0
91.060799	2411187.0
103.054298	1074957.0
107.048798	2960404.0
109.028503	1665980.0
111.008003	1228160.0
115.053902	2443576.0
117.070099	1472723.0
119.048897	6926065.0
119.059502	1889744.0
121.028	4527888.0
129.070297	1238300.0
131.048798	3936381.0
131.085495	1285649.0
135.044098	1631110.0
137.023804	1560184.0
141.069595	10400920.0
144.056793	1079045.0
145.028198	8123903.0
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147.044907	1495492.0
147.0802	1364242.0
149.023102	14357750.0
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153.018097	52076272.0
155.049194	1468480.0
159.044098	5875250.0
159.080505	1918395.0
165.018097	3075546.0
169.064606	11320360.0
173.060303	2065331.0
173.477097	2942360.0
183.0289	1360909.0
183.045898	1049117.0
185.059692	1252069.0
187.039398	1790459.0
187.075806	2466978.0
197.059601	12517360.0
200.047394	1945197.0
201.054901	1529438.0
213.055893	1478013.0
215.070297	29885460.0
219.013199	813004.875
225.055496	1952076.0
228.041504	1060797.0
243.065399	20524630.0
253.049805	10795600.0
271.060394	372500896.0
272.063812	10730910.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114901
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Genistein - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114901
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114901
SCANS=1353
76.486099	355580.59375
90.511299	448804.1875
95.692596	405261.1875
111.008003	815131.8125
112.829399	350775.90625
119.049004	569743.625
121.028198	1267183.0
133.028305	1278977.0
133.038696	381956.40625
133.064896	796204.3125
133.076004	462309.5
145.028198	11496550.0
147.0448	604919.875
149.023102	17096950.0
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153.018005	61009420.0
153.033295	3212451.0
153.039505	1727134.0
156.5298	402091.59375
159.044006	9821841.0
159.059296	501834.8125
165.018707	1995808.0
169.064606	1229314.0
173.059799	1102435.0
173.497101	1318524.0
177.054993	891761.875
181.065903	887340.8125
181.123306	366512.1875
185.059601	466726.40625
187.038803	2568206.0
187.075302	1136563.0
197.059494	2164424.0
201.055298	792933.625
205.0495	519805.3125
215.070404	45813008.0
215.094894	1689552.0
215.105698	1468050.0
219.064102	440106.8125
225.054703	4508900.0
227.070694	2148556.0
229.0504	762409.1875
243.065506	39644240.0
243.094696	1262062.0
253.049896	18912280.0
253.096298	669369.375
271.060394	284796992.0
272.063812	3825324.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114903
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Genistein - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114903
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114903
SCANS=1354
69.387199	723455.1875
72.209602	700750.0
79.782303	713784.8125
96.271896	823649.125
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102.4646	829149.375
105.1185	717068.6875
111.007797	877693.875
119.049004	948106.875
121.028801	906382.1875
133.028305	2496674.0
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153.018005	83560464.0
153.033203	4338598.0
153.039398	2699577.0
157.064697	700061.375
159.0439	13378290.0
165.018097	3696759.0
169.064896	1890080.0
173.500198	1560949.0
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181.064896	1223879.0
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187.039001	4511085.0
187.075195	2186521.0
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195.864304	1050652.0
197.059494	3437112.0
199.074997	852738.875
201.054703	1683897.0
205.049698	977542.3125
215.070297	59369660.0
225.054703	7118358.0
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243.065399	52639740.0
253.049698	24709470.0
271.060211	367956096.0
272.064514	2039366.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114905
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Genistein - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114905
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114905
SCANS=1355
69.943604	953014.125
101.521301	980472.625
109.263603	1004424.0
111.007797	1360979.0
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121.028099	1405574.0
124.918198	964925.3125
133.028793	1270466.0
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165.018402	2683101.0
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181.066101	1077535.0
187.039703	3426951.0
187.074997	1733662.0
197.059601	3635331.0
201.055496	1599112.0
215.070297	52614128.0
225.054794	6682986.0
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243.065598	48659780.0
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271.060486	327458304.0
271.095795	10299030.0
271.112	8440891.0
272.065399	2372108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114906
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Genistein - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114906
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114906
SCANS=1356
71.481697	904579.3125
86.574097	903141.875
87.522003	1026176.0
116.459503	946774.3125
118.366402	982844.625
130.559296	987933.625
133.027893	1154390.0
137.5802	1082970.0
145.028198	12025440.0
149.023102	18462130.0
153.018097	65283912.0
153.033401	3816703.0
159.044006	10839170.0
165.018295	2922585.0
173.060196	1701515.0
187.0392	3745273.0
197.059402	3905125.0
215.070297	45455900.0
225.054504	5905388.0
227.071396	1480985.0
243.065399	41901540.0
253.049805	17872100.0
271.060394	285009312.0
271.112213	7100033.0
272.064301	2639249.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114908
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Genistein - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114908
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114908
SCANS=1357
79.067398	658963.3125
83.425201	726975.0
133.029404	1102810.0
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149.023102	8529378.0
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159.044098	4971358.0
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187.039093	1301625.0
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215.070297	23378070.0
225.054306	2482711.0
242.542694	721153.625
243.065399	19744490.0
253.050003	9358246.0
271.060303	137271392.0
272.064911	1184567.0
278.232513	725055.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114910
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Genistein - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114910
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114910
SCANS=1358
55.017799	167965.796875
63.230999	60416.039062
65.038399	1143202.0
67.0177	871959.8125
68.996902	1495651.0
69.033401	247888.796875
71.012604	51214.921875
81.033302	253809.296875
81.964798	52163.441406
83.012703	76307.59375
89.038399	349875.59375
91.017601	54718.378906
91.0541	8268948.0
95.012398	239005.203125
95.049202	104616.0
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103.0541	298508.0
105.033401	264345.40625
105.044701	73793.71875
105.069801	100546.101562
107.049004	822829.875
109.028198	241860.296875
111.0075	434503.6875
115.0541	825867.8125
117.033699	87164.226562
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118.040901	83227.648438
119.048897	1972801.0
119.058998	120282.203125
119.085297	123331.0
121.028198	1225643.0
121.0382	46742.890625
125.023499	72112.859375
127.038597	57927.140625
128.061996	298474.3125
129.069702	252951.703125
131.048996	980522.875
131.085495	295247.40625
133.028	127378.601562
133.065002	87589.34375
135.044006	360283.5
137.023193	334929.09375
141.069595	2192084.0
144.056793	308918.0
145.028198	1738173.0
145.064606	619888.1875
147.044006	386458.6875
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150.030899	232092.90625
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153.018204	9752934.0
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155.060699	125712.703125
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163.038803	117862.5
165.018097	671979.625
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169.064697	2047838.0
171.0289	57115.949219
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175.075195	238226.796875
177.054993	56977.25
178.026093	68319.34375
181.064301	82728.867188
183.028107	176964.0
183.044205	188987.40625
184.052094	85380.867188
184.443207	57036.019531
185.059998	153981.40625
187.039307	259268.796875
187.0755	473559.1875
191.033798	89442.609375
197.059601	1393646.0
198.066299	74533.007812
200.046906	239541.09375
201.054001	162624.296875
207.820908	58716.519531
211.0392	64153.699219
213.054398	158092.296875
215.070297	3504911.0
219.065903	99480.9375
225.054794	142671.5
227.070099	56825.140625
243.064896	1414928.0
253.049606	575241.125
271.060089	12457810.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114912
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Genistein - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114912
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114912
SCANS=1359
59.444901	227389.296875
63.543999	260697.296875
65.038399	573373.875
67.671204	247059.703125
68.996902	710656.1875
74.612	279283.8125
91.054001	4279065.0
95.049301	292360.8125
101.843002	245026.5
107.049004	341202.40625
113.470703	299346.5
115.0541	340035.5
119.049004	818589.125
121.028503	432687.8125
131.049393	448887.8125
141.069595	1037484.0
145.028198	1048796.0
145.064499	365248.8125
147.080902	294257.3125
149.023407	2102513.0
153.018204	6280238.0
159.044296	736774.125
165.018799	512095.8125
169.065094	1223053.0
187.075195	307586.1875
197.060196	939131.875
215.070404	2226768.0
222.543594	259135.5
243.065704	1109185.0
253.049896	424653.3125
271.060608	10613690.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114913
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Genistein - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114913
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114913
SCANS=1360
64.099403	90294.28125
80.709099	89835.609375
87.506104	100522.203125
91.054001	564078.875
119.049004	97190.09375
121.028503	113483.601562
153.018097	559039.625
169.064102	101914.296875
215.070999	173418.59375
231.332397	99285.523438
271.060699	741060.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114915
PEPMASS=239.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cinnamein - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)COC(=O)/C=C/c2ccccc2
INCHI=InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+
INCHIAUX=NGHOLYJTSCBCGC-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114915
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114915
SCANS=1361
61.1847	7927.819824
87.438301	7740.649902
91.0541	161944.40625
91.060898	9543.040039
91.312897	9642.889648
94.589897	8575.05957
98.480598	8608.709961
105.033203	64725.648438
115.054398	33838.78125
117.069603	138386.5
131.048996	33374.769531
133.064499	43111.929688
133.085907	13473.330078
135.117004	8946.450195
137.0961	24343.019531
161.059601	990467.375
161.083206	31420.050781
164.522598	8606.360352
175.518799	9360.389648
179.085495	230311.203125
192.606094	7582.890137
193.101196	329162.90625
193.158707	16399.539062
221.096298	1837469.0
221.133804	46324.910156
232.638397	8660.219727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114917
PEPMASS=239.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cinnamein - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)COC(=O)/C=C/c2ccccc2
INCHI=InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+
INCHIAUX=NGHOLYJTSCBCGC-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114917
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114917
SCANS=1362
91.054001	30178.730469
91.059799	9396.839844
105.033798	14795.30957
108.109001	7289.529785
114.008499	7303.560059
117.069603	21751.570312
128.708206	8120.220215
130.236801	7105.459961
131.049805	8582.900391
133.086502	11983.299805
137.0961	25579.580078
161.059601	199567.59375
174.510895	8010.069824
179.085495	38544.378906
181.508804	9575.44043
193.100998	62738.410156
193.159897	9816.320312
221.096298	338423.6875
221.190002	14354.540039
224.990799	14357.410156
230.992493	8918.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114919
PEPMASS=175.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ribitol - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114919
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114919
SCANS=1363
50.6008	6574.819824
65.819801	7621.689941
70.6548	7856.669922
76.396301	7518.620117
97.7258	8498.950195
130.064896	111991.5
148.231598	7827.439941
158.059799	65032.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114920
PEPMASS=175.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ribitol - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114920
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114920
SCANS=1364
55.551102	8994.389648
58.381199	9499.410156
58.935001	9040.769531
64.764099	9151.919922
87.190598	11399.160156
130.064896	152523.40625
152.052002	10047.980469
158.059998	84357.460938
175.097595	12217.730469
184.735992	11197.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114922
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114922
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114922
SCANS=1365
54.008499	46324.640625
56.942101	11706.019531
58.028999	10377.889648
59.060101	26292.810547
59.063499	11790.650391
60.044201	9031.639648
69.044296	36956.148438
72.936897	11415.69043
76.0336	1198102.0
76.038902	35950440.0
76.044403	5586483.0
76.047096	1404414.0
87.054901	1131266.0
87.0616	146503.40625
87.064903	38209.609375
88.038902	305431.0
88.0457	35399.800781
94.228104	10037.969727
105.065498	122010.203125
115.049896	494962.6875
115.059898	41873.070312
133.060394	3832793.0
133.0728	269097.8125
133.078293	132457.703125
146.200699	15081.839844
170.097107	16363.219727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114924
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114924
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114924
SCANS=1366
50.781399	9823.94043
54.008499	50422.410156
54.0116	15868.820312
56.942001	12564.879883
59.060398	18110.289062
59.063599	10121.820312
60.0448	11385.30957
69.044296	37253.058594
75.8461	14090.129883
76.0336	1269348.0
76.039001	38345700.0
76.044403	5506537.0
76.047096	1485932.0
76.133904	15976.290039
87.055	1218708.0
87.061699	144150.796875
87.065002	45082.980469
88.039001	294485.40625
88.0457	28392.460938
105.065598	157232.0
115.049896	510569.3125
115.059998	42280.050781
133.060501	4223853.0
133.072906	271732.40625
133.078293	151829.703125
170.097198	15538.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114926
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114926
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114926
SCANS=1367
54.008598	31803.880859
56.9422	13255.009766
59.060299	24041.429688
69.044601	26100.029297
72.937103	15628.75
76.033501	1145242.0
76.038902	31712320.0
76.044403	4444498.0
76.046997	1153816.0
87.054901	995426.8125
87.0616	117312.796875
88.038902	242527.59375
88.045502	26123.779297
105.065498	159534.203125
115.049896	428591.3125
115.059601	31112.710938
133.060394	3465018.0
133.072906	213070.796875
133.078201	109247.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114927
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114927
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114927
SCANS=1368
54.008701	24338.390625
54.011101	10859.169922
56.9422	26302.630859
59.060101	28607.570312
60.969002	11027.75
69.044701	14652.490234
72.937202	22150.210938
76.0336	702071.375
76.039001	20330060.0
76.044403	2748500.0
76.047096	746869.8125
87.054901	634140.3125
87.061699	72131.546875
88.039001	150365.59375
90.947701	18582.419922
91.571297	10947.480469
95.0494	10908.650391
97.257698	12327.660156
104.963097	10787.469727
105.003098	18389.339844
105.065598	95861.59375
115.049896	269675.8125
115.059799	15216.830078
133.060501	2339675.0
133.072906	134101.796875
133.078201	79934.398438
142.530701	10754.94043
151.009598	15099.320312
173.473694	11481.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114929
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114929
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114929
SCANS=1369
54.008801	13430.05957
56.942001	39744.988281
59.060398	15786.570312
69.044502	12227.080078
72.936897	36788.550781
76.0336	377013.6875
76.039001	10642470.0
76.044502	1461321.0
76.047096	380638.40625
79.054298	11567.919922
86.992897	12033.610352
87.055	324871.40625
87.061699	37772.550781
88.038902	64686.558594
90.947304	33972.421875
95.049004	11956.820312
103.053497	10937.019531
104.962799	21999.230469
105.003502	15777.5
105.065598	53439.089844
113.203796	8457.950195
115.014702	8930.900391
115.050003	145999.296875
118.943199	11673.679688
122.974403	16011.629883
123.014198	8326.360352
132.959198	10881.849609
133.060593	1213873.0
133.073196	61482.171875
133.078201	42465.929688
136.953506	10681.980469
173.476395	19360.369141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114930
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114930
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114930
SCANS=1370
59.0602	14484.070312
60.044201	165097.09375
60.047901	24572.759766
76.033699	848736.8125
76.039101	23814530.0
76.044502	3231347.0
76.047203	837356.8125
87.055099	793765.8125
87.061798	88241.382812
87.111198	15383.650391
88.039101	2843617.0
88.045898	310505.1875
88.049004	93892.210938
94.913597	13156.009766
105.065598	112836.703125
108.067299	15237.120117
115.050003	3408019.0
115.060097	254751.90625
115.0644	123374.0
132.998596	29576.669922
135.935303	13506.980469
175.131195	14166.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114932
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114932
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114932
SCANS=1371
51.4119	8045.390137
57.141499	7426.790039
60.044201	34003.621094
60.047798	13941.610352
76.0336	197900.296875
76.039001	5360134.0
76.044502	765582.875
76.047096	187858.296875
87.054901	162510.90625
87.061699	20244.150391
88.039001	707676.125
88.045799	80182.53125
88.049004	25372.949219
88.968201	9002.719727
93.735001	7850.529785
104.962898	41043.511719
105.065399	34053.550781
115.049896	765919.625
115.059998	55786.480469
115.064301	29887.689453
121.912697	9076.150391
122.974297	15375.019531
132.958694	19778.400391
132.997894	23081.710938
140.389297	7741.720215
150.968399	45835.660156
151.007996	29050.009766
154.405106	7957.640137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114934
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114934
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114934
SCANS=1372
72.544296	20753.390625
75.938004	22162.730469
75.952103	120069.296875
76.039001	10596090.0
76.128998	110291.203125
87.0504	23527.679688
87.055099	312232.1875
88.039001	46096.148438
115.049797	51693.5
122.1604	24660.400391
133.060501	368990.5
135.195999	20652.330078
148.848495	21534.119141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114936
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114936
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114936
SCANS=1373
53.4664	38948.640625
63.0485	46327.578125
75.859398	46703.769531
76.039101	13957960.0
80.954498	43918.050781
83.5718	43966.660156
87.055	390138.6875
88.0392	57130.96875
97.195702	41318.628906
115.049797	102923.203125
127.326797	42325.359375
133.060593	540851.625
140.892502	47986.738281
192.472595	48031.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114937
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114937
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114937
SCANS=1374
56.1007	59610.519531
58.0616	65543.3125
75.950699	77363.53125
76.039101	12571600.0
76.129501	80251.023438
86.578903	55257.378906
87.055099	387456.1875
102.220001	53858.960938
115.049599	58489.671875
122.252701	54799.671875
133.060699	412256.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114939
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114939
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114939
SCANS=1375
52.536301	63925.730469
53.616199	62867.429688
71.351303	55639.519531
76.039001	9541963.0
87.055	248148.40625
110.569	67043.3125
133.060593	324798.5
150.051605	82523.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114941
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114941
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114941
SCANS=1376
51.790298	39239.910156
76.039001	4116455.0
87.055	128995.296875
133.060501	226787.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114943
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114943
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114943
SCANS=1377
59.0606	3787.929932
60.044201	44850.960938
75.858902	3807.780029
76.039001	4439851.0
87.055099	141971.203125
87.9636	3880.209961
88.039101	518331.8125
105.065598	19083.179688
115.049896	495705.8125
161.684692	4595.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114945
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114945
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114945
SCANS=1378
56.597	6689.370117
56.795399	5963.850098
60.044201	134201.5
65.853203	7604.799805
75.8545	13933.509766
75.859497	15422.519531
76.039001	14037820.0
76.138603	8534.450195
76.219902	9857.870117
76.224503	16921.240234
87.055099	463251.8125
88.039101	1607691.0
105.065598	40402.089844
109.414497	6718.240234
115.049896	1577877.0
117.065598	12223.129883
195.220001	7870.390137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114947
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114947
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114947
SCANS=1379
59.961201	38196.050781
60.044201	264527.3125
74.001297	34237.488281
76.039101	27148680.0
76.585403	38091.289062
83.065201	37575.75
87.055199	829543.125
88.039101	3185293.0
105.065804	103767.296875
111.445198	39092.371094
115.050003	3195843.0
201.1707	35499.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114948
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114948
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114948
SCANS=1380
57.453602	78472.65625
60.044201	170005.40625
75.874603	61653.320312
76.039101	14159290.0
87.055099	478656.5
88.039101	1712236.0
115.049896	1708814.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114950
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114950
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114950
SCANS=1381
58.5816	33901.871094
60.044102	45971.910156
74.707397	36634.460938
76.039101	3086497.0
76.129997	38463.140625
81.765602	33984.050781
87.055199	104820.398438
88.039101	333137.3125
115.050003	356976.09375
120.4981	29333.0
168.980103	38080.25
200.440201	31500.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114952
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Resacetophenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114952
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114952
SCANS=1382
51.0228	876351.0
52.432899	153839.296875
53.002399	187445.796875
53.038502	420769.59375
53.040901	168005.59375
55.017601	677233.8125
65.0383	938736.6875
68.996803	2056000.0
77.0383	1175762.0
79.053902	4422659.0
79.059601	614841.5
82.8396	171099.90625
83.049301	204413.5
93.033501	237975.796875
94.041603	226525.0
95.048798	16199820.0
95.056396	1671134.0
95.059799	597583.3125
105.044296	11617530.0
105.053299	1090366.0
107.048798	40589940.0
107.057899	3523529.0
107.061798	1225929.0
111.043602	2154595.0
135.043793	33460940.0
135.056595	1974277.0
135.061798	1095571.0
137.024307	216784.0
138.944901	170839.90625
145.362198	174670.796875
153.054398	132155504.0
153.069794	6894452.0
153.076096	3909263.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114954
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Resacetophenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114954
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114954
SCANS=1383
51.0229	695312.8125
53.038898	474776.3125
55.017899	690654.875
56.245998	389392.6875
57.4146	488066.40625
65.038498	949707.6875
67.563904	434622.59375
68.996902	1787348.0
70.004303	468630.59375
77.038399	1405720.0
79.053902	5783391.0
82.452698	501217.5
93.033401	504261.90625
95.048798	15824930.0
95.056198	1683002.0
105.044403	10775470.0
107.048798	59132160.0
107.057999	4935513.0
107.061798	1735310.0
111.0438	3342617.0
135.0439	54322848.0
135.056702	3248863.0
153.054398	211387600.0
153.069794	10606230.0
153.076401	6410399.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114956
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Resacetophenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114956
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114956
SCANS=1384
50.015202	31998.140625
51.0228	397778.90625
51.025799	89769.96875
52.781101	26855.070312
53.002201	74652.929688
53.0047	32412.669922
53.038502	151635.703125
55.0177	346213.3125
55.020901	72243.3125
55.054199	44129.621094
55.057201	29944.240234
56.554401	27253.960938
57.127102	23685.650391
58.9049	23996.259766
58.952999	26042.470703
61.331299	25673.679688
62.571602	24249.279297
63.023201	49475.539062
65.038399	380148.1875
65.042603	57795.019531
68.996803	826224.8125
69.001503	115838.101562
77.0383	1219299.0
77.0439	153881.09375
78.046303	37359.25
79.053902	2037038.0
79.0597	272300.6875
79.062798	75779.5
81.033401	95016.59375
81.038498	32818.019531
83.048897	82835.226562
87.808998	27250.560547
88.952904	39666.539062
89.038498	61087.980469
93.033302	186549.90625
94.041199	80470.03125
95.048897	6523284.0
95.056503	674805.1875
95.059898	237576.203125
105.044502	4066245.0
105.053299	341466.3125
105.057198	143267.703125
106.042099	38493.691406
107.048897	16253800.0
107.057999	1425309.0
107.061897	563866.375
111.0438	1008068.0
111.0532	63474.449219
121.0401	32440.529297
135.0439	13566690.0
135.056702	798439.3125
135.061905	485494.90625
137.023697	75682.617188
152.502594	27201.630859
153.054504	56147472.0
153.069794	2980185.0
153.076294	1830224.0
159.033203	28311.349609
173.496506	51902.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114958
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Resacetophenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114958
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114958
SCANS=1385
51.0228	309266.5
51.0257	60853.808594
53.0023	47417.828125
53.038399	122861.398438
53.0415	38319.289062
55.0177	238524.09375
55.021	41190.25
55.0541	36370.089844
56.964802	29576.060547
60.957699	22023.279297
63.023102	41745.210938
65.0383	316224.0
65.042503	49200.199219
67.017998	31554.339844
68.996803	666939.375
69.001503	110775.398438
77.0383	911625.8125
77.0439	119037.898438
78.046402	49700.371094
79.048302	61711.0
79.053902	1727728.0
79.0597	233413.296875
79.062798	65852.070312
81.033699	55670.890625
83.048897	94883.84375
84.9599	26759.310547
88.5103	22072.259766
88.952797	56562.28125
89.038696	45089.769531
93.032997	103013.203125
94.041496	50068.890625
95.041199	159133.796875
95.048798	5002388.0
95.056503	562113.6875
95.059898	170312.59375
105.044403	3296784.0
105.053299	310609.3125
105.057404	109344.601562
105.837303	27994.859375
106.041603	34465.441406
107.048798	17077100.0
107.057899	1584345.0
107.061996	556633.625
111.0438	998965.875
111.053101	78462.453125
121.039703	55069.558594
135.0439	13242490.0
135.056595	843360.625
135.061905	478623.1875
137.022995	65908.726562
153.054398	48765440.0
153.069794	2721678.0
153.076202	1567954.0
207.852997	23383.630859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114960
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Resacetophenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114960
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114960
SCANS=1386
51.0228	183150.40625
51.0257	40060.691406
53.0023	34036.269531
53.038399	90952.296875
53.041599	26781.990234
55.017601	155544.90625
55.020901	29289.939453
55.054199	22595.5
60.9576	22579.199219
63.022999	31797.259766
65.0383	230647.5
65.042503	29977.480469
67.054298	17078.640625
67.889099	16040.94043
68.996803	433403.09375
69.001503	68001.46875
77.0383	543387.3125
77.0439	68180.601562
78.046303	28692.199219
79.053902	1157891.0
79.0597	142704.203125
81.033401	45340.558594
83.048798	78552.828125
84.959396	31637.330078
88.952103	70479.726562
89.038498	36226.039062
93.033302	100355.601562
94.041496	27477.109375
95.048798	3211619.0
95.056396	322451.3125
95.059799	109171.898438
96.644897	16279.790039
105.044403	2084483.0
105.0532	176464.203125
105.057098	63496.519531
107.048798	9890677.0
107.057899	835237.6875
107.061798	325973.8125
111.0438	583861.6875
111.053101	47394.640625
121.040001	17099.509766
135.043793	8021023.0
135.056595	467944.90625
135.061798	286353.8125
137.0233	47998.808594
142.953995	18869.880859
153.054398	29948680.0
153.069702	1584668.0
153.076096	937841.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114961
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Resacetophenone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114961
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114961
SCANS=1387
50.606701	64091.601562
65.966797	61969.539062
91.2416	62852.960938
107.048798	595182.875
111.043701	3549421.0
111.0532	307514.3125
135.043793	55636480.0
135.056503	3647977.0
135.061996	1891232.0
148.830093	66571.75
153.054398	2639705.0
154.499695	67489.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114963
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Resacetophenone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114963
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114963
SCANS=1388
66.787598	461833.5
103.413002	474654.8125
111.0438	2386102.0
135.0439	26347760.0
135.056793	1613137.0
153.054993	864996.6875
173.499496	841411.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114965
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Resacetophenone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114965
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114965
SCANS=1389
61.382099	24211.689453
62.926399	22316.099609
107.048897	174304.5
111.0438	1135152.0
111.0532	91259.882812
135.0439	17980850.0
135.056595	1082930.0
135.061996	626240.5
153.054504	654347.125
173.476196	37268.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114966
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Resacetophenone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114966
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114966
SCANS=1390
75.506203	8324.980469
88.629204	9032.160156
91.4823	7796.089844
107.048897	104334.296875
107.057503	21537.740234
111.043701	619721.875
111.053299	54061.550781
135.0439	9427585.0
135.056595	617767.8125
135.061996	343445.0
153.054398	694678.0
153.070007	35022.839844
173.497101	13727.049805
204.497192	10256.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114968
PEPMASS=169.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DHA-S - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114968
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114968
SCANS=1391
55.750801	288095.0
58.0741	298081.0
67.017601	2025369.0
68.997002	945660.125
71.049004	359494.1875
85.028099	63593272.0
85.034599	7053991.0
85.037598	2409077.0
99.043602	947301.0
103.039001	501433.90625
109.028702	318406.09375
127.038696	53146920.0
127.050499	3319899.0
127.055298	1794898.0
151.038895	5226649.0
169.049393	44396920.0
169.067398	1754999.0
169.074997	1315482.0
175.627808	289169.09375
184.691895	328506.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114970
PEPMASS=169.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DHA-S - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114970
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114970
SCANS=1392
53.038601	319234.8125
55.017899	335150.5
67.017601	2328326.0
67.022102	598950.875
68.997002	1157291.0
71.049202	551912.625
81.0336	336100.40625
82.696297	321701.3125
83.013	441717.09375
85.028099	67241024.0
85.034599	7858634.0
85.037598	2248044.0
99.043701	775293.875
100.909401	292657.6875
103.039299	662922.875
109.028999	349936.5
111.007698	347943.09375
127.038696	47181000.0
127.050499	3164468.0
127.055199	1454454.0
151.038895	4313564.0
169.0495	38408560.0
169.067596	1431478.0
169.074905	1045687.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114972
PEPMASS=169.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DHA-S - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114972
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114972
SCANS=1393
52.882801	344081.09375
67.017601	1870986.0
68.996902	901459.5
69.000801	318067.1875
69.206596	274981.09375
71.048798	402809.6875
85.028099	63023192.0
85.0345	7203979.0
85.037598	2127820.0
86.028397	328763.6875
99.043701	1173881.0
103.038597	923817.3125
127.038597	63386832.0
127.0504	4256914.0
127.055199	1790219.0
151.038696	5211055.0
169.049393	54992728.0
169.067398	2309031.0
169.074997	1631039.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114973
PEPMASS=169.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DHA-S - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114973
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114973
SCANS=1394
54.447701	335646.0
55.497898	334597.59375
67.017601	1551691.0
67.022202	490895.8125
68.997002	528917.875
85.028099	52292312.0
85.034599	5966441.0
85.037598	2040820.0
99.044098	826797.625
100.302597	330769.8125
103.038902	426064.5
111.0075	349258.59375
127.038696	36159648.0
127.0504	2390551.0
127.055603	924315.6875
149.977203	336696.8125
151.038803	3490135.0
169.049393	29672360.0
169.067398	1281102.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114975
PEPMASS=169.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DHA-S - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114975
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114975
SCANS=1395
67.017601	1030154.0
68.9972	433471.5
71.837601	289205.0
85.028099	40336688.0
85.034599	4648136.0
85.037598	1431048.0
99.044403	660626.8125
103.039101	436334.1875
105.885002	299103.5
127.038696	34209928.0
127.050499	2179008.0
127.055099	1046402.0
136.836304	286511.09375
151.038803	3243633.0
160.678406	309017.09375
169.0495	29191010.0
169.067505	1255521.0
169.074997	886505.3125
190.624893	301806.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114977
PEPMASS=169.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DHA-S - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114977
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114977
SCANS=1396
59.049301	43267.878906
66.191399	25630.539062
68.997398	125359.101562
84.020897	41828.820312
85.028	2846114.0
85.0345	314448.59375
85.037498	96581.640625
99.0438	106781.101562
103.038498	218539.5
125.059402	43603.328125
127.038498	60846680.0
127.050301	3932316.0
127.055099	1940111.0
148.782898	26787.599609
151.038696	5164711.0
151.053604	252370.40625
151.059799	170497.90625
159.065002	257977.5
169.049301	398703.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114978
PEPMASS=169.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DHA-S - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114978
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114978
SCANS=1397
60.230801	265095.40625
68.997704	613814.875
85.028099	7273796.0
85.034599	734407.625
90.710602	278745.59375
98.160202	221427.40625
103.038696	761860.8125
118.416298	270845.3125
119.1735	219299.59375
127.038696	163843008.0
127.050499	10383090.0
127.055199	5312057.0
128.297607	254725.296875
151.038895	12297770.0
151.053299	544383.8125
159.065308	681155.3125
195.148605	300446.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114980
PEPMASS=169.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DHA-S - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114980
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114980
SCANS=1398
53.5215	342563.8125
65.1185	329382.90625
77.8918	399998.6875
78.582001	317457.8125
85.028099	6307683.0
86.0681	348022.40625
99.044502	429702.5
103.039497	489006.3125
127.038696	159390592.0
127.050499	10962390.0
127.055298	5004342.0
151.038803	13333470.0
151.053207	719548.0
159.065308	630076.625
173.032898	352063.09375
187.067505	348070.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114981
PEPMASS=169.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DHA-S - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114981
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114981
SCANS=1399
53.2285	295055.90625
76.138298	278428.40625
85.028099	5352052.0
95.292297	336847.6875
103.038902	526187.3125
127.038696	115244800.0
127.050499	7684442.0
127.055298	3869021.0
140.555206	318213.90625
148.452393	339584.40625
151.038895	9727138.0
151.053101	602133.8125
159.065399	442946.5
169.783707	333173.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114983
PEPMASS=169.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DHA-S - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114983
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114983
SCANS=1400
65.209396	223548.59375
69.247902	207013.5
73.030296	191932.0
75.9646	201950.90625
85.028099	4118199.0
99.044403	296620.09375
103.039299	407235.90625
106.831703	191461.703125
108.262901	202017.796875
109.072701	216923.09375
123.4916	190474.0
127.038696	88991752.0
127.050499	5900497.0
127.055298	2782404.0
151.038895	6795787.0
151.053299	303962.90625
159.066498	383275.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114985
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114985
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114985
SCANS=1401
52.493099	21189.820312
53.038399	94377.84375
63.4645	17762.660156
68.0495	44400.75
68.053596	19271.480469
70.064796	280234.09375
70.069603	47195.160156
80.043297	203005.40625
80.049202	5980115.0
80.055099	765021.625
80.057899	200373.5
84.959503	127044.898438
91.054298	35457.199219
96.044403	28748.589844
98.0597	1887363.0
98.067703	190507.296875
106.065399	45299.859375
108.332901	19668.029297
117.057198	57431.769531
118.064796	247090.59375
120.080498	156571.5
123.906097	20741.839844
131.068497	36322.480469
146.059799	401321.6875
149.070694	75892.960938
149.3871	22210.310547
159.093002	27372.669922
166.620407	21363.289062
173.476807	65637.796875
177.102097	9488593.0
177.120895	438553.6875
177.128799	281713.90625
188.843002	21465.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114986
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114986
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114986
SCANS=1402
53.038399	97905.046875
54.826099	26312.130859
68.0495	48817.050781
70.064796	306661.0
80.043297	209520.296875
80.049202	6301942.0
80.055099	785854.1875
80.057899	223200.59375
84.959396	160432.09375
91.054001	66128.078125
96.044701	36176.371094
98.0597	1932245.0
98.067703	176831.59375
106.065002	42539.640625
107.710701	24190.980469
112.926102	22704.380859
117.057503	46378.011719
118.064903	177636.796875
120.080704	161499.203125
130.064606	33179.75
131.068604	53504.539062
146.059799	388488.6875
149.023499	25104.25
149.070801	70781.070312
177.102097	9461313.0
177.120804	426662.09375
177.128998	284971.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114988
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114988
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114988
SCANS=1403
51.892601	19777.619141
53.038502	100074.898438
59.256901	22228.509766
68.049599	31570.710938
70.064903	313050.6875
80.043404	189690.296875
80.049202	5930374.0
80.055099	727801.5
80.057999	215859.796875
84.959396	152656.40625
91.054398	46273.839844
98.059799	1743796.0
98.067802	143295.796875
98.071503	70976.210938
106.065598	27809.990234
117.057899	39133.890625
117.066299	20348.490234
118.065002	206704.5
120.080597	137099.90625
130.065506	25616.640625
131.069	44239.078125
146.059998	332163.0
149.070999	54036.949219
149.984894	18544.869141
159.093597	32751.199219
177.102295	9733748.0
177.120895	407148.0
177.129303	318968.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114990
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114990
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114990
SCANS=1404
53.038601	56547.238281
56.964699	41926.179688
62.8983	20547.960938
67.738297	20989.609375
68.049599	33707.710938
70.064903	274915.90625
70.069702	45838.660156
80.043297	172031.296875
80.049202	5224921.0
80.055099	636162.8125
80.057899	183445.09375
84.959297	168777.90625
91.054298	45128.21875
98.0597	1623916.0
98.067703	150836.09375
107.052399	36813.640625
117.0578	38285.199219
118.064903	165828.296875
120.080597	149683.703125
131.068604	73924.390625
146.059799	336956.8125
149.070801	62456.039062
160.412003	20406.109375
173.498001	62237.691406
175.0457	26908.380859
177.102097	8251995.0
177.120804	352324.8125
177.128998	250196.40625
180.242401	19853.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114991
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114991
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114991
SCANS=1405
53.038399	55425.089844
53.8606	7783.140137
56.9646	50929.089844
56.967899	14349.230469
58.0289	10003.139648
68.049301	20169.070312
70.064796	197519.5
70.069603	29202.460938
79.041901	10201.379883
80.043297	133539.703125
80.049103	3943703.0
80.055	489614.0
80.0578	136527.09375
84.959297	165074.296875
84.965599	19394.560547
91.053902	35770.511719
94.0653	10617.05957
96.043999	26609.410156
96.050003	8146.490234
98.059601	1196433.0
98.067596	110754.898438
98.071098	43388.328125
101.654198	7401.060059
102.969902	42408.039062
103.443604	8142.47998
106.065102	23801.230469
107.052399	18230.099609
117.0569	38736.351562
118.064697	157806.09375
119.072601	13829.969727
120.080498	112787.203125
120.981102	11045.80957
123.573997	9019.080078
131.068298	57841.46875
144.655106	10439.830078
146.059799	228894.09375
146.073502	11416.080078
148.076294	10164.120117
149.023697	17807.060547
149.070694	55119.289062
159.082596	16377.179688
177.102005	6164593.0
177.120697	272928.8125
177.128799	191863.203125
203.899307	8394.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114993
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114993
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114993
SCANS=1406
52.852402	1215787.0
52.937099	1200656.0
60.616798	1467871.0
65.856003	1295171.0
80.049202	56435960.0
80.055099	7562556.0
98.059799	63252280.0
98.067703	5741467.0
118.064903	9938767.0
120.080704	3132947.0
134.060196	2254461.0
146.059906	81177904.0
146.0737	3927152.0
149.070694	18653040.0
159.092499	3301961.0
160.076294	1846983.0
177.102203	75097008.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114995
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114995
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114995
SCANS=1407
50.675098	1409478.0
70.065201	1610544.0
80.049202	57178860.0
80.055099	7159329.0
82.016899	1778893.0
87.696098	1293370.0
98.0597	65801560.0
98.067703	5794547.0
110.663803	1215384.0
118.064697	10314800.0
120.080902	2194731.0
146.059799	89367104.0
146.074005	5013004.0
148.075302	2063228.0
149.070801	14676390.0
159.092896	1991777.0
160.076599	1613833.0
177.102097	71439448.0
188.992493	1462466.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114996
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114996
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114996
SCANS=1408
70.064903	1678638.0
78.886597	1328890.0
80.049202	44823700.0
80.055099	5941636.0
91.276802	1325809.0
95.474602	1430303.0
98.059799	51471620.0
98.067802	5222282.0
111.039902	1372496.0
118.065002	7452745.0
120.080902	2722094.0
140.132095	1226735.0
146.059906	67140168.0
146.0737	4202096.0
148.848297	1437507.0
149.070908	13600730.0
159.092194	3468894.0
160.076599	2096568.0
177.102203	73921024.0
186.006302	1311531.0
195.171799	1346025.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114998
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114998
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006114998
SCANS=1409
50.093201	1485443.0
68.377098	1484528.0
80.049202	52459820.0
80.055099	6172725.0
98.0597	61826808.0
98.067596	5922655.0
105.170502	1354258.0
118.064903	8024023.0
120.080803	4194865.0
146.059799	78649184.0
146.073593	4291476.0
149.070602	15180710.0
159.091705	2375181.0
159.461594	1531379.0
160.076202	3314741.0
161.544296	1568470.0
162.8573	1647322.0
177.102097	74839904.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115000
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115000
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115000
SCANS=1410
51.382301	1186222.0
58.494598	1056146.0
70.0653	1380824.0
74.998901	1125960.0
80.049202	50993672.0
80.055099	6055608.0
87.7015	973662.5
87.735497	1119674.0
91.202103	1037120.0
98.059799	60432992.0
98.067802	5927812.0
103.5411	990778.125
113.421097	1099060.0
116.262901	1064315.0
118.065002	9150407.0
120.080498	3166149.0
121.642097	1164270.0
146.059906	73611264.0
146.074005	4296715.0
148.074295	1220234.0
149.070801	15348260.0
159.092407	2675588.0
160.076294	2080561.0
177.102203	74651232.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115002
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115002
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115002
SCANS=1411
50.475601	2729399.0
53.0382	13556720.0
56.300499	3185090.0
68.049103	5876435.0
70.064499	41968048.0
80.048897	836088320.0
80.1474	2636038.0
91.053802	4040895.0
96.0438	3653511.0
96.5382	2727728.0
98.059402	217259696.0
106.064903	3241179.0
117.056702	5917378.0
118.064598	23061800.0
120.0802	16492200.0
145.794296	2551909.0
146.059296	34373860.0
149.069794	4351752.0
177.101593	542202880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115003
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115003
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115003
SCANS=1412
53.0383	13101860.0
68.049202	6669123.0
69.558701	2550436.0
70.060898	3560760.0
70.064697	44646380.0
73.179398	3054493.0
73.5578	2956913.0
74.568901	2408519.0
76.242897	2792010.0
80.049103	866324288.0
91.054199	3753916.0
96.043602	5209259.0
98.059601	224980800.0
98.184303	2623317.0
106.065399	3971104.0
115.171501	3074602.0
117.056999	4427406.0
118.064796	22269820.0
120.080399	14130120.0
138.556503	2914344.0
146.059692	32944180.0
149.071198	7788030.0
156.840805	3116422.0
173.499893	3525812.0
177.102097	598271424.0
194.844894	2621323.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115005
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115005
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115005
SCANS=1413
51.786201	2401117.0
53.038399	12465340.0
68.049004	3840750.0
70.064697	40033160.0
78.707397	2572247.0
79.951103	3828541.0
79.9561	12026720.0
80.049103	742566528.0
80.138802	5223942.0
80.1455	9637204.0
83.770302	2662483.0
85.604401	2251727.0
89.173401	2462426.0
91.053802	5485661.0
92.049202	3353304.0
96.043999	6194937.0
97.933502	4399423.0
98.059601	190839808.0
98.190102	3031295.0
117.057602	2748665.0
118.064796	19223980.0
120.080498	12639650.0
146.059799	30352170.0
149.070801	6026246.0
176.795898	4624190.0
177.102097	486314816.0
177.397598	2605648.0
177.418106	4642122.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115007
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115007
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115007
SCANS=1414
53.038399	8506426.0
53.538101	2743920.0
68.0495	4094004.0
69.919998	2798173.0
70.064796	37091112.0
76.227898	2588662.0
79.954002	4396490.0
80.049202	685831168.0
80.1399	2579939.0
80.1483	4062751.0
91.054001	6304792.0
94.452202	2093124.0
97.535103	2196256.0
98.059799	171904896.0
117.0578	3156620.0
118.065102	14064820.0
120.080597	9459817.0
146.059906	22239030.0
149.070694	4581240.0
173.498093	2335465.0
177.102295	430689312.0
203.7677	2301326.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115009
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115009
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115009
SCANS=1415
53.0383	11229310.0
58.7314	1786118.0
68.049301	5281994.0
70.064796	35675140.0
71.712097	2164001.0
75.342796	2167165.0
79.954803	10488340.0
80.049103	688748928.0
80.146599	7886802.0
85.930099	2260492.0
87.664398	1915991.0
91.0541	4608517.0
96.044403	2410835.0
97.931503	2320283.0
98.0597	186923200.0
106.064903	4119577.0
117.056999	4143981.0
118.064903	15574980.0
120.080597	13806060.0
146.059906	28066660.0
149.071304	5699624.0
176.791794	6001996.0
177.102203	499902016.0
177.421799	3616007.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115010
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115010
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115010
SCANS=1416
55.939301	59366.941406
69.3311	48526.429688
70.542702	51946.039062
80.049103	2667685.0
98.059601	2794574.0
118.064796	356601.90625
120.080101	105364.296875
146.059601	2545021.0
148.075195	58064.71875
149.070496	659451.8125
159.091904	99756.226562
165.804306	52045.089844
177.101807	1109763.0
177.119202	66641.953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115012
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115012
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115012
SCANS=1417
57.215401	47000.730469
65.694099	51945.769531
70.064796	49957.519531
80.049202	2313956.0
86.621803	61231.851562
86.754898	57010.988281
98.0597	2434450.0
118.064796	300332.3125
119.0718	52441.179688
120.080803	77669.046875
121.682899	44081.25
146.059692	2261781.0
147.226395	50848.539062
149.070694	459714.09375
177.102005	1110004.0
177.881195	53522.128906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115014
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115014
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115014
SCANS=1418
51.5611	53258.371094
55.776798	46906.21875
80.049202	2145682.0
98.059799	2184560.0
118.064796	325641.8125
120.080399	107515.5
146.059906	2032977.0
149.070908	433140.5
159.092407	62772.960938
160.076004	103880.703125
177.085907	64918.550781
177.102203	1022817.0
191.527695	48044.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115015
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115015
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115015
SCANS=1419
80.049103	1948167.0
90.482399	46787.589844
98.0597	2078976.0
118.064796	262298.3125
120.0802	104351.5
126.438499	40454.339844
127.552101	39683.570312
130.278397	40608.691406
146.059692	1942440.0
148.074905	50554.691406
149.070602	412933.6875
159.091797	46296.960938
173.515503	65338.179688
177.102005	925743.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115017
PEPMASS=177.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-Cotinine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1[C@@H](CCC1=O)c2cccnc2
INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115017
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115017
SCANS=1420
80.049103	1855306.0
98.0597	1840215.0
118.064796	272222.8125
120.080803	71752.65625
129.483902	41222.011719
143.087402	49823.53125
146.059692	1626809.0
149.070694	364509.8125
156.769699	40782.578125
173.499496	55598.578125
177.102005	955722.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115018
PEPMASS=181.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Methionine Sulfoximine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115018
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115018
SCANS=1421
52.1091	132619.203125
53.650398	140255.703125
53.9063	135128.296875
54.033699	279215.6875
54.036201	139043.0
56.045799	2122752.0
56.049099	59110960.0
56.052601	12006970.0
56.054401	2193072.0
62.081001	114140.898438
62.989498	2759024.0
62.993599	520700.59375
63.333801	119200.703125
64.963097	117998.398438
64.992599	142512.296875
72.043999	1368252.0
72.048897	179440.0
74.017998	749765.1875
74.023201	23225320.0
74.028503	3293309.0
74.030998	852484.625
74.054398	674222.3125
74.059601	20110100.0
74.064796	2839736.0
74.067497	729682.3125
75.274696	118676.5
80.010002	364886.0
80.015999	11818790.0
80.021896	1537479.0
82.176697	116999.5
84.0439	8081563.0
84.050201	888230.5
85.027901	2259134.0
88.039101	365351.59375
90.492699	134348.40625
91.020699	458612.3125
100.038803	1378394.0
102.054398	85781184.0
102.062897	8077116.0
102.066597	2915398.0
118.031898	299245.09375
120.011398	311433.59375
146.026703	192561.90625
148.526001	150877.203125
150.118698	136745.703125
163.053207	1854777.0
164.037003	575493.625
173.473801	236651.0
181.063705	13133920.0
181.082901	660022.6875
202.061707	830.559998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115020
PEPMASS=181.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Methionine Sulfoximine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115020
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115020
SCANS=1422
54.034	563377.875
56.045898	2902665.0
56.049301	78483824.0
56.0527	14497430.0
56.054501	3189588.0
62.989601	3539589.0
63.357399	552343.875
72.044403	1204676.0
74.023399	32464940.0
74.028603	4248274.0
74.0597	24280220.0
74.065002	3445218.0
75.451797	488591.5
77.227997	492459.09375
79.332802	565913.125
80.016197	17069680.0
80.022102	1959410.0
84.044098	10782520.0
84.050499	1236180.0
85.028	2978716.0
91.0214	538826.1875
95.561897	533593.3125
100.038902	2267026.0
102.054604	107224400.0
102.063103	9454615.0
102.066704	3309514.0
106.307198	484054.59375
120.011902	733940.875
147.847	500195.1875
163.053497	2426713.0
164.038406	537635.625
181.063995	17086640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115022
PEPMASS=181.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Methionine Sulfoximine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115022
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115022
SCANS=1423
56.046001	2382044.0
56.049301	67654472.0
56.052799	13079140.0
56.054501	2694779.0
62.989601	3238256.0
66.461403	649899.875
72.044098	2139228.0
74.023399	27339140.0
74.028702	3989880.0
74.059799	27177260.0
74.065102	3603742.0
80.016197	15926620.0
80.022102	1907070.0
84.044098	8728858.0
84.795898	605385.1875
85.028198	2156395.0
87.6987	613410.625
91.0214	697681.8125
94.999496	589110.8125
100.0392	1331903.0
102.054703	113730896.0
102.063103	10285270.0
102.066803	3817985.0
108.639503	776098.5
109.411301	690816.125
134.414902	594660.625
143.302994	627810.375
163.053497	2655482.0
173.477997	1351424.0
177.611893	613469.8125
181.063995	16906630.0
189.093506	728093.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115024
PEPMASS=181.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Methionine Sulfoximine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115024
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115024
SCANS=1424
56.046001	1713570.0
56.049301	43257728.0
56.052799	8862478.0
56.054699	1982073.0
59.281101	559574.875
62.9897	1709753.0
72.044502	1043924.0
74.023399	16698250.0
74.028603	2256516.0
74.031403	766850.625
74.0597	14074060.0
74.065002	2168849.0
80.016197	9844469.0
84.044098	6073903.0
84.050102	533171.1875
85.028297	1454149.0
100.039101	1288773.0
102.054604	66837320.0
102.063103	6027054.0
102.066803	2420246.0
135.797195	466199.09375
163.053497	1586593.0
181.063904	9536842.0
188.232193	513998.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115026
PEPMASS=181.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Methionine Sulfoximine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115026
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115026
SCANS=1425
56.049301	24541110.0
56.052799	4574572.0
62.9897	1206182.0
74.023399	8999255.0
74.028603	1220721.0
74.0597	8261036.0
74.065002	1286067.0
80.016098	4895874.0
84.043999	3332947.0
84.050201	401685.0
85.028297	905004.125
85.138397	320189.09375
100.039597	485280.8125
102.054604	35094528.0
102.063103	3054955.0
102.066704	1297375.0
134.367996	306790.40625
163.053604	706999.875
181.063995	4850502.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115027
PEPMASS=181.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Methionine Sulfoximine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115027
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115027
SCANS=1426
54.033699	92497.90625
55.718601	71844.34375
55.993801	380664.8125
56.049301	16696910.0
56.103298	163866.203125
56.106602	288978.3125
62.9897	753618.6875
65.005501	76788.976562
72.044403	213038.203125
74.023399	5179422.0
74.059799	4645366.0
74.067001	113385.796875
80.016098	2619436.0
84.039101	111889.601562
84.044098	2129887.0
85.028099	324593.6875
90.201302	71995.882812
91.021004	86126.429688
92.553101	95780.726562
100.039001	202573.09375
101.918503	269700.8125
102.054703	14888270.0
102.1884	91181.617188
102.194901	154698.59375
108.093399	74121.617188
163.053299	110755.0
181.063904	596505.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115029
PEPMASS=181.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Methionine Sulfoximine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115029
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115029
SCANS=1427
54.033901	173912.59375
55.994499	482564.1875
55.997299	142424.5
56.049301	17346140.0
56.054199	436250.59375
56.102798	211182.90625
56.106098	369224.5
59.5975	85997.359375
62.9897	843741.625
63.9473	79687.421875
70.568901	103790.898438
70.949699	89376.460938
72.044403	159926.703125
73.940102	124392.5
73.976402	102892.203125
74.023399	5315937.0
74.059799	4785363.0
74.145798	88365.90625
80.016197	2449927.0
84.039101	119161.796875
84.044197	2035476.0
85.028099	523136.3125
100.038696	152012.90625
100.400803	89940.242188
101.919899	284619.5
101.9272	91187.171875
102.054802	15376220.0
102.186897	133068.703125
102.193703	210148.0
163.052795	102737.0
181.063797	452221.5
201.697693	82040.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115031
PEPMASS=181.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Methionine Sulfoximine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115031
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115031
SCANS=1428
55.9949	394202.1875
56.049301	15063120.0
56.105598	316541.40625
62.9897	764027.125
72.044403	166255.0
73.940598	105876.703125
74.023399	4584407.0
74.059799	4324400.0
74.108299	93846.890625
74.144699	98042.132812
79.923203	84797.460938
80.016098	2199854.0
84.044098	1865736.0
85.028	460136.6875
100.038803	211941.5
101.920898	244002.59375
102.054703	13958410.0
102.186096	115072.898438
102.192703	181942.90625
163.053696	128037.796875
181.063904	423125.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115032
PEPMASS=181.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Methionine Sulfoximine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115032
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115032
SCANS=1429
54.033699	82283.078125
55.993801	277179.59375
56.049301	13634480.0
56.103401	112866.601562
56.1064	154469.203125
62.9897	580549.125
72.044098	113062.296875
74.023399	4734156.0
74.059799	4003588.0
80.016197	2047623.0
84.044098	1793355.0
85.028297	351016.59375
88.579002	84136.96875
100.039299	180946.203125
101.9189	150691.5
102.054802	12085950.0
102.187798	88788.203125
102.194801	104956.296875
181.063797	362032.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115039
PEPMASS=181.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Methionine Sulfoximine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115039
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115039
SCANS=1430
50.756302	92279.703125
55.994202	271867.3125
56.0494	12198810.0
56.1064	277005.09375
62.9897	544308.5
72.044197	148604.796875
73.939796	82812.226562
74.023499	3922622.0
74.059898	3787555.0
80.011803	130699.101562
80.016296	2111800.0
84.039101	125119.601562
84.044197	1553517.0
85.028198	348104.8125
91.021797	86444.671875
100.039398	140217.796875
101.919403	246698.09375
102.054901	12638960.0
102.188103	87993.4375
102.195297	243404.59375
108.249901	106703.0
110.413101	84741.242188
158.001495	75866.726562
163.053894	91981.398438
174.640106	89219.351562
181.064194	418142.40625
183.162903	97000.796875
193.027893	82521.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115040
PEPMASS=181.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Methionine Sulfoximine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115040
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115040
SCANS=1431
52.4515	53699.03125
54.625099	46400.269531
56.049198	782208.5
60.571899	49612.71875
60.976299	47160.570312
68.574799	49926.640625
72.043999	1102069.0
74.023399	154201.5
74.0597	1169504.0
80.015999	3248515.0
84.043999	251908.296875
88.039001	77315.078125
91.020798	313380.6875
100.038902	1621338.0
101.9142	73183.84375
102.054604	21539650.0
102.189796	54012.871094
120.011002	342777.59375
146.026398	89655.648438
155.959595	48940.109375
159.786102	51535.96875
163.053299	10975790.0
164.037399	1219605.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115042
PEPMASS=181.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Methionine Sulfoximine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115042
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115042
SCANS=1432
56.0494	1068570.0
62.9897	74520.140625
65.748802	67952.429688
72.044197	1122939.0
73.5839	69946.1875
74.023598	169149.5
74.059799	1893538.0
80.016197	4830818.0
82.028702	71162.65625
84.044098	383101.5
88.221497	77394.101562
91.020897	294981.0
92.016296	97038.59375
100.039101	1945741.0
102.054802	32637060.0
108.684303	86186.023438
120.011002	302739.5
146.026398	139848.90625
163.053406	9580854.0
164.037506	1260575.0
172.898605	83037.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115044
PEPMASS=181.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Methionine Sulfoximine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115044
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115044
SCANS=1433
52.402802	92741.023438
56.049301	622309.3125
70.155098	102705.796875
72.043999	810070.125
74.023201	164379.40625
74.059799	1434520.0
80.016098	4083797.0
84.043999	301988.59375
91.021202	190145.703125
94.741699	99823.21875
100.039001	1567822.0
102.054703	25806860.0
120.0112	258041.40625
146.028107	120246.796875
163.053497	5606456.0
164.037704	996182.5
201.580505	95639.953125
203.472107	92968.570312
204.093002	90387.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115045
PEPMASS=181.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Methionine Sulfoximine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115045
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115045
SCANS=1434
56.049198	505692.6875
61.154099	64873.628906
62.990002	60210.878906
67.189598	63378.820312
69.301598	65212.371094
69.820396	64256.070312
71.475899	79986.046875
72.0439	478273.90625
74.0233	135701.59375
74.055901	75101.570312
74.059601	801004.5
74.425797	58142.421875
80.015999	2719846.0
84.043999	165398.5
86.128899	64228.210938
91.020897	167408.796875
100.038803	921685.625
102.054497	16187500.0
116.961098	60044.898438
120.010696	102763.203125
163.053207	3189027.0
164.037292	554324.1875
169.455902	59759.078125
187.662994	58075.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115047
PEPMASS=181.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Methionine Sulfoximine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115047
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115047
SCANS=1435
55.746399	35516.28125
56.049198	145284.703125
72.043999	195973.59375
74.0597	348882.8125
80.016098	1090307.0
84.044296	59945.21875
100.039001	328798.3125
102.054604	6689185.0
163.053406	1331895.0
164.037704	259445.90625
178.820206	37947.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115049
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115049
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115049
SCANS=1436
51.004002	1134426.0
51.023201	1281582.0
54.437302	1084251.0
57.035702	1165915.0
77.039001	2557497.0
95.048798	19327140.0
95.056198	2270057.0
102.046501	2582685.0
103.053902	81104976.0
103.0625	6975419.0
104.049301	1466517.0
105.044403	12042790.0
116.947998	1342530.0
117.057297	3018447.0
128.049194	12026990.0
129.0578	2804191.0
130.064896	1600840960.0
130.076904	104158496.0
130.082001	52723432.0
146.059799	7392069.0
190.086197	23644180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115051
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115051
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115051
SCANS=1437
53.2864	1325636.0
65.3181	1248711.0
77.038902	3028491.0
88.031303	1391895.0
95.048698	21591090.0
102.046204	3482549.0
103.053802	92783800.0
103.062401	7811211.0
104.049698	2332994.0
105.044296	14276100.0
117.057297	3529011.0
128.049301	13301440.0
129.057098	3704543.0
130.064804	1632146944.0
130.076797	103992704.0
130.081894	52849968.0
131.072495	1472350.0
146.059906	9595127.0
190.086105	22632890.0
192.123596	1420575.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115053
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115053
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115053
SCANS=1438
52.5079	1337931.0
53.7318	1407242.0
61.216099	1646878.0
66.035698	1756347.0
77.038597	2999799.0
91.466301	1537911.0
95.048698	16369710.0
101.6091	1389257.0
102.0467	3358392.0
103.053802	82485136.0
103.0625	7280358.0
104.049797	1833585.0
105.044403	11751310.0
117.057701	2538479.0
128.049301	12782580.0
129.058197	2492851.0
130.064804	1631667968.0
130.076904	101143800.0
130.081894	51735060.0
146.059906	7239295.0
190.086105	23214470.0
197.880005	1741669.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115057
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115057
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115057
SCANS=1439
52.9086	1351225.0
60.6721	1523762.0
65.4841	1364862.0
76.8703	1431466.0
77.038902	2698590.0
95.048897	17447440.0
95.056297	2615823.0
103.054001	74242088.0
103.062599	7177773.0
105.044601	10958000.0
117.057404	4446056.0
128.049606	10765400.0
129.057999	1994785.0
130.065002	1483473024.0
130.077103	92982760.0
130.082108	49694220.0
146.060104	7107254.0
173.456802	1503602.0
190.086395	21438240.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115059
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115059
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115059
SCANS=1440
51.023102	2053098.0
54.348	1527827.0
64.976601	1216701.0
69.226799	1457485.0
71.653702	1394410.0
77.039001	2265110.0
80.364197	1370060.0
92.381798	1488633.0
93.045898	1446689.0
95.048897	14904500.0
102.0466	2391389.0
103.053902	63478568.0
105.044502	8564254.0
117.057701	2115647.0
117.274597	1397661.0
128.049194	9676869.0
129.057693	2129548.0
130.064896	1207577984.0
130.076996	77966280.0
130.082001	37072168.0
146.059998	3949058.0
173.495102	2079582.0
179.1586	1297244.0
190.086105	16959160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115061
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115061
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115061
SCANS=1441
58.971901	788752.375
63.023399	867309.875
77.038902	1507717.0
77.8992	728048.1875
86.296799	769171.3125
109.014999	760632.875
123.791	964605.6875
126.3013	915500.8125
126.866898	675819.875
129.058304	1232468.0
130.064804	1012630976.0
130.076904	65384680.0
130.081894	31958340.0
166.811401	803131.375
173.477005	924456.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115062
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115062
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115062
SCANS=1442
51.0233	2036735.0
53.492199	1420791.0
62.696098	1480051.0
67.495697	1623619.0
77.038902	1777707.0
125.307198	1498767.0
129.057999	2385980.0
130.064804	1125240064.0
130.076996	71081808.0
130.081894	35968728.0
157.408096	1275784.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115064
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115064
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115064
SCANS=1443
58.745602	1503400.0
68.0355	1549042.0
70.089996	1685683.0
81.324303	1791622.0
116.218102	1599139.0
130.064896	1002510976.0
130.076996	64534960.0
130.082001	32132230.0
131.694794	1504945.0
162.734497	2021154.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115065
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115065
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115065
SCANS=1444
63.106201	1285839.0
63.919701	1116423.0
97.308701	1221627.0
102.652802	1153847.0
130.064896	730316992.0
130.076996	46048832.0
130.082001	24105890.0
173.496307	1271286.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115067
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115067
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115067
SCANS=1445
70.677101	885656.3125
117.775597	881412.8125
130.064804	426379712.0
130.076996	26306360.0
130.081894	13678590.0
146.522293	889895.3125
149.667297	936237.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115069
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115069
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115069
SCANS=1446
51.022999	12891.450195
65.4328	9212.240234
72.870201	10307.5
77.038597	47254.878906
95.048897	233523.0
102.046303	30732.380859
103.0541	827489.3125
104.0495	22793.730469
105.044701	123629.398438
116.4188	9123.660156
117.057297	45020.160156
128.0495	102544.203125
129.057297	22381.490234
129.653	20922.300781
129.663605	17170.560547
130.065094	15647610.0
130.469193	10791.070312
130.479507	20025.300781
131.069794	10929.80957
139.669998	10444.429688
142.739105	10257.0
146.059998	64020.199219
157.403702	10638.240234
190.086502	51494.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115071
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115071
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115071
SCANS=1447
50.564602	30095.039062
77.0392	40127.121094
95.049004	186288.203125
103.053902	641490.375
105.044502	132425.796875
117.057297	49284.609375
128.049393	68709.117188
129.827896	35046.449219
129.858093	66258.429688
129.870499	109397.0
129.964401	36688.609375
130.064896	11035540.0
130.248199	34597.71875
130.266098	161750.0
147.309402	45196.828125
193.050598	34659.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115073
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115073
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115073
SCANS=1448
50.907101	17330.050781
66.090103	17813.5
71.940598	19285.830078
95.048897	93765.03125
103.054001	401020.8125
105.044899	45657.730469
125.342201	19308.859375
130.064896	6131400.0
146.059799	59590.050781
177.530502	23198.939453
178.512894	18741.960938
190.086304	32398.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115074
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115074
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115074
SCANS=1449
53.562599	8165.310059
55.0042	7321.120117
56.0583	7815.759766
57.699501	8766.150391
66.705704	7596.97998
77.0383	16992.5
91.054199	42232.21875
95.048798	45124.460938
96.269402	7489.109863
102.046303	10703.860352
103.0466	13622.480469
103.0541	231724.703125
104.0494	23591.869141
104.903801	7756.740234
105.044403	26415.5
108.824699	7631.839844
116.049301	65080.390625
117.056801	24161.220703
118.064903	98095.117188
119.677498	8804.669922
128.039703	15962.419922
128.049301	200643.703125
129.057007	49740.058594
130.065002	3615669.0
132.034393	11192.200195
132.044296	90667.921875
144.044205	408286.3125
146.059906	1160676.0
157.052902	13858.400391
160.039597	62163.320312
175.062805	312600.0
190.086304	644914.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115076
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115076
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115076
SCANS=1450
50.560398	7132.100098
64.7565	7860.060059
76.353699	8671.980469
77.038399	19254.140625
91.0541	40532.308594
95.048798	36079.929688
102.046204	18647.0
103.054001	177344.90625
104.0494	22815.669922
105.044296	25947.679688
116.0494	54951.308594
117.057098	22504.509766
118.064903	114939.0
128.049301	211865.59375
129.046799	12306.969727
129.057205	53290.671875
130.065002	2749797.0
132.044098	94152.242188
144.030304	15286.379883
144.044205	473582.59375
146.059906	1363565.0
147.067398	11247.169922
157.051895	15951.05957
160.039307	89108.171875
174.055099	10675.549805
175.062698	361864.5
190.086304	726180.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115078
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115078
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115078
SCANS=1451
81.485298	26945.980469
99.078598	27376.390625
107.003197	31297.199219
125.516899	31831.339844
130.065002	3901035.0
146.059296	43333.140625
161.927994	28305.480469
173.496994	36596.191406
175.062607	397345.59375
190.086502	65112.550781
193.237701	27141.460938
205.863403	33173.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115080
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115080
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115080
SCANS=1452
51.0774	7606.430176
52.399502	8425.160156
54.568401	7336.540039
58.382099	7896.319824
73.251198	7816.180176
81.419502	8070.490234
97.090797	8749.389648
129.868103	16437.789062
130.064896	1665790.0
130.267197	15274.639648
146.059799	57618.128906
151.840302	8867.650391
153.383301	9063.780273
173.513702	12442.480469
175.062805	386803.1875
190.086304	52399.949219
204.3004	8020.700195
206.696503	10264.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115081
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=158031 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115081
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115081
SCANS=1453
59.2952	10801.919922
60.911499	10472.179688
74.093597	11548.870117
130.064804	1939655.0
130.272293	13809.780273
146.060501	15064.910156
148.266602	13918.530273
151.126205	11391.480469
163.086395	120329.101562
164.518494	11604.240234
175.0625	40774.070312
190.050201	42440.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115083
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115083
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115083
SCANS=1454
55.017899	2132324.0
74.023598	2404316.0
91.054001	3040029.0
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102.046501	1525351.0
103.053902	3273815.0
104.049797	1957955.0
105.0569	12178730.0
115.054001	12294220.0
116.049103	5305467.0
117.056999	34067660.0
117.069099	6753775.0
117.078499	1527014.0
118.065002	6003927.0
119.0728	2279492.0
121.064598	3667538.0
124.844902	979919.625
129.057098	11231730.0
129.069504	2676407.0
130.064896	45616208.0
131.049393	1730164.0
131.072693	36597100.0
132.044098	5484912.0
132.056107	1754862.0
133.051895	115877000.0
133.064499	11523540.0
133.074997	2964036.0
134.059692	6647255.0
141.057495	2615028.0
142.064896	7039186.0
143.0728	30496320.0
144.055298	3269059.0
144.080399	10421720.0
145.0522	7004789.0
145.064804	12659250.0
145.077698	2391720.0
146.059799	8982517.0
146.083206	1196014.0
147.067703	14713190.0
147.081207	1272858.0
148.075394	212050704.0
148.089905	11041330.0
148.095901	6707220.0
154.064896	3636307.0
155.060699	1913979.0
157.052094	20624370.0
158.059906	44211640.0
158.083405	2294721.0
159.067703	67388384.0
159.083801	2771744.0
160.0755	30083370.0
161.047501	1952872.0
161.083206	3949683.0
162.091202	24931010.0
169.053497	1994507.0
170.059799	5586104.0
171.0681	2402187.0
172.075607	46393680.0
173.083496	40863380.0
173.476501	2089248.0
173.641403	1122472.0
174.054794	4192653.0
174.091293	73043848.0
176.070496	237450400.0
176.089493	9413944.0
176.097198	6901800.0
182.060593	1476151.0
185.046997	13150490.0
189.102097	19590200.0
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200.070694	44456072.0
200.092606	1729922.0
216.009293	1033262.0
218.081207	550450304.0
218.106293	19212940.0
218.117996	15633810.0
227.140701	1327121.0
235.108093	7084154.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115085
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115085
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115085
SCANS=1455
55.017899	4465695.0
65.098602	2274551.0
79.078499	2313634.0
91.054001	4821877.0
103.054604	4094322.0
104.050201	2889142.0
105.0569	17309410.0
115.053902	19882700.0
116.049301	8539147.0
117.056999	50453500.0
117.069603	11607330.0
118.064796	8163709.0
119.073097	4485970.0
121.065598	4323896.0
129.0569	18334260.0
129.069	5234833.0
130.064896	70183936.0
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131.072601	46853328.0
132.044296	8084145.0
132.055099	3226980.0
133.051895	157118096.0
133.064407	13447380.0
134.059906	10174850.0
141.058395	4767432.0
142.064697	8069047.0
143.0728	38822040.0
144.055893	6100786.0
144.080597	11946470.0
145.052505	8501280.0
145.064697	16808110.0
146.059998	13186660.0
147.067703	24868040.0
148.075394	289948896.0
148.089798	15105210.0
148.095993	9694242.0
154.064896	7337192.0
157.052002	28952020.0
158.059998	61404792.0
159.067703	81605512.0
160.075607	46780008.0
161.084198	3975690.0
162.091095	32348720.0
169.052795	3662704.0
170.059799	10146910.0
171.067398	3051632.0
172.075699	63597920.0
172.093506	3184751.0
173.083496	57233048.0
173.495407	7044526.0
174.054993	5767624.0
174.091293	90312080.0
176.070496	314682816.0
176.089401	10891380.0
176.097702	8534437.0
185.047195	20896310.0
189.102295	24883940.0
190.087097	3366581.0
200.070694	58179940.0
200.092896	2316233.0
218.081299	718589184.0
218.1064	24042560.0
218.118103	20144670.0
235.107407	8461023.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115086
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115086
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115086
SCANS=1456
55.017799	3796387.0
91.054199	3459204.0
103.054298	2991153.0
104.0494	2817398.0
105.056999	12974200.0
115.053902	13496940.0
116.049103	7926713.0
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133.064606	12670740.0
134.059692	10084240.0
141.0578	4413035.0
142.065002	7639211.0
143.072693	31448340.0
144.056107	5198806.0
144.080505	7955536.0
145.052505	5952583.0
145.064499	14473940.0
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147.081207	4465107.0
148.075394	245390800.0
148.089798	12629060.0
148.096207	6941741.0
154.065399	3427409.0
155.061203	4246736.0
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157.052002	26590750.0
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159.067703	77952448.0
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162.091095	30036790.0
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172.075607	56666208.0
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176.070496	275977312.0
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185.047104	13249060.0
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200.070496	45234392.0
218.081207	642435392.0
218.106293	20855470.0
218.117905	18006570.0
235.108002	6995551.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115088
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115088
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115088
SCANS=1457
57.865601	2280806.0
60.655201	2164641.0
61.293301	2625951.0
63.596298	2651133.0
103.054398	4129445.0
105.0569	11192130.0
108.6968	2338071.0
115.0541	10927980.0
116.049896	4099518.0
117.056999	34840328.0
117.067902	5222224.0
118.065102	5285392.0
119.0718	2667170.0
121.064499	7047102.0
129.057007	12907840.0
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130.064896	49164992.0
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133.051895	114115800.0
133.064301	10143300.0
134.059906	7776385.0
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142.065506	5697144.0
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148.075394	203496496.0
148.089706	10441630.0
148.096207	6595573.0
154.066193	4262188.0
157.052002	22784830.0
158.059906	45044340.0
159.067703	64166900.0
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160.0755	26909010.0
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170.060394	6283268.0
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174.054596	3831239.0
174.091095	67429904.0
176.070404	225840704.0
176.0896	9388312.0
185.047104	15115970.0
189.102203	19562480.0
200.070602	40833352.0
218.081207	508175200.0
218.106506	16953310.0
218.117798	14646250.0
235.108597	5190640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115090
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115090
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115090
SCANS=1458
53.104099	1678158.0
58.733101	1585328.0
77.038498	1645056.0
91.054199	1911902.0
105.056999	6585953.0
114.947304	1674685.0
115.053902	5847792.0
116.0494	3799307.0
117.056999	18519330.0
117.068001	3836722.0
118.0653	2025376.0
121.064796	4397016.0
129.057098	4936719.0
130.064804	23529050.0
131.0728	19597390.0
132.044693	3453212.0
133.052002	67422416.0
133.064407	5925189.0
134.059601	5842594.0
141.057907	2852997.0
142.065796	3976997.0
143.0728	16653680.0
144.056702	2779660.0
144.080704	4186511.0
145.052994	3600653.0
145.064697	5969157.0
145.076202	1900448.0
146.060303	2979159.0
147.067703	10814720.0
148.0755	121181000.0
148.089706	5967081.0
157.052094	12892400.0
158.059998	25068810.0
159.067795	35448560.0
160.075806	18703970.0
161.083496	2340894.0
162.091293	13018820.0
170.059799	4206220.0
171.069107	2190560.0
172.075699	28225690.0
173.083496	27249180.0
174.091202	41379952.0
176.070496	139648096.0
176.089493	4950608.0
185.047394	9654252.0
189.102493	11374010.0
190.087906	1988702.0
200.070694	24058600.0
218.081207	304889088.0
218.106201	9723403.0
218.118195	7742227.0
235.108505	2981711.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115091
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115091
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115091
SCANS=1459
74.024498	13621.150391
77.039703	8782.5
101.370003	11216.040039
115.056099	12220.929688
117.059303	8452.889648
130.067001	26947.689453
146.061203	24189.369141
147.069305	25807.439453
148.075302	16980.949219
160.077301	64971.828125
162.0914	38092.058594
172.076202	15509.089844
173.084793	27749.720703
173.478195	10830.339844
174.090897	27698.089844
176.070297	158139.59375
189.102402	68082.351562
200.070694	41479.28125
203.057693	21364.279297
217.099396	10622.400391
217.145493	17685.460938
218.080902	46944300.0
218.106003	1590516.0
218.117493	1294305.0
219.025803	13427.540039
219.083694	22037.669922
234.600906	32808.261719
235.107407	29399150.0
235.135696	976004.375
235.148895	821034.375
236.111496	25467.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115093
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115093
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115093
SCANS=1460
66.991501	1595570.0
162.090607	2949625.0
189.103699	3029437.0
218.081299	1751442048.0
218.106506	60975580.0
218.118195	50672840.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115094
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115094
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115094
SCANS=1461
70.067596	2868976.0
74.288498	2363576.0
78.381104	2329106.0
88.544403	2997798.0
90.475304	2405964.0
91.301498	2465052.0
131.182693	2772881.0
136.428497	2332910.0
173.476395	4708984.0
218.081207	991249984.0
218.106506	37005380.0
218.117996	28136700.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115096
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115096
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115096
SCANS=1462
67.946999	1295311.0
69.792198	1479203.0
93.471703	1479926.0
108.964798	1574508.0
117.449699	1410472.0
176.785294	1457906.0
196.182907	1419189.0
218.081207	382738112.0
218.106293	13056840.0
218.118393	11628280.0
219.086502	1601652.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115098
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115098
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115098
SCANS=1463
55.018101	3982.389893
67.2761	3142.810059
83.751099	4746.609863
91.054604	5170.649902
103.053902	7759.850098
105.057098	17155.529297
115.053802	13681.599609
116.048897	8488.360352
116.460297	3652.030029
117.056999	42548.359375
117.066399	5123.759766
117.070297	6231.140137
118.065102	5238.02002
121.064697	4434.169922
129.0569	11454.030273
130.065002	53823.230469
131.072693	40157.628906
133.052002	138202.796875
133.063904	8515.780273
134.059494	7821.649902
140.175995	3409.689941
141.056503	3541.600098
142.065094	6459.450195
143.072693	26303.740234
144.080505	10728.160156
145.052597	7027.069824
145.064697	13700.730469
146.060104	6749.169922
147.067795	16927.789062
148.075394	195894.09375
154.065598	5080.779785
157.052094	22362.960938
158.059998	32697.910156
159.067902	56261.941406
160.075699	24825.699219
161.084106	4078.360107
162.091293	17416.060547
170.059296	5109.169922
172.0755	34626.179688
173.083298	30747.580078
174.091095	54914.609375
176.070404	187597.796875
185.047607	7092.959961
189.102005	11621.19043
200.070694	29906.160156
218.081207	213500.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115099
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115099
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115099
SCANS=1464
52.2393	3297.060059
101.194199	3671.879883
105.057297	8931.75
115.053802	10270.150391
117.0569	34795.828125
117.066299	4567.939941
118.064903	4333.290039
121.0644	7271.589844
129.056793	11244.25
130.064804	40215.839844
131.072601	30180.730469
132.044693	4569.549805
133.051895	111406.101562
133.063507	5958.919922
134.059601	7983.740234
142.064896	4572.830078
143.0616	4100.180176
143.072693	24145.990234
144.0802	7103.75
145.052597	5978.680176
145.064697	12071.120117
147.067596	14520.459961
148.075394	174934.0
154.064606	5846.549805
157.052002	16277.330078
158.059692	32877.859375
159.067795	46965.839844
160.075394	20167.060547
162.091095	22410.5
170.059494	6300.52002
172.075607	31506.929688
173.083298	30586.75
174.091003	46786.601562
176.070297	163585.203125
183.689499	3787.360107
185.046906	7376.379883
189.101898	11728.719727
200.070694	21028.269531
218.0811	188497.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115101
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115101
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115101
SCANS=1465
54.129101	3711.649902
54.280399	3163.100098
62.691002	3881.669922
73.605797	3340.870117
105.057198	11199.490234
114.951897	4222.439941
115.054001	8937.429688
116.049599	5531.399902
116.080101	4003.0
117.056999	32122.949219
117.070297	5901.390137
118.064796	4276.410156
121.064499	5160.850098
129.056793	7693.129883
130.064896	38243.800781
131.072693	28039.470703
133.052002	95246.203125
134.060699	4587.450195
143.072693	26881.089844
144.080002	5779.209961
145.052704	7843.589844
145.065002	9554.269531
147.067795	13820.730469
148.0755	141590.90625
148.371399	4239.27002
157.052399	16335.5
158.059998	33265.679688
159.067795	35867.480469
160.075806	20180.089844
162.0914	17857.029297
172.075607	28136.509766
173.083206	20432.259766
174.091202	38448.078125
176.070496	115244.796875
185.046097	6730.27002
189.102005	4699.890137
200.070404	19043.730469
218.081406	146899.0
218.105698	7504.189941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115102
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115102
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115102
SCANS=1466
86.805603	3358.219971
105.057404	7667.419922
115.053902	7525.240234
116.049599	5022.330078
117.057297	23004.730469
117.069801	4988.689941
118.0653	5603.890137
129.057495	8221.599609
130.065094	33611.210938
131.072998	21016.419922
133.052094	76756.117188
134.059494	6724.060059
143.072601	17146.230469
144.080795	3578.580078
145.064407	6238.709961
146.059601	3487.060059
147.067993	6674.970215
148.075607	115501.601562
157.0522	11382.429688
158.059799	18397.779297
159.067795	30336.919922
160.076004	17280.189453
162.091705	13117.509766
170.060104	4595.5
172.075607	21815.740234
173.083496	20699.390625
174.0914	44495.121094
176.070496	118655.796875
185.048294	4847.189941
189.102493	7928.169922
200.070694	17626.970703
218.081207	131814.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115104
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115104
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115104
SCANS=1467
91.053497	4260.549805
105.056702	10045.599609
105.0952	4081.77002
115.053902	7889.370117
116.049202	5620.370117
117.056999	20581.330078
129.057404	8576.5
130.064804	23910.369141
131.072495	20303.160156
132.044403	4378.259766
133.052002	65992.679688
134.059692	5875.209961
141.431396	3489.159912
143.0728	16423.859375
145.064407	7017.680176
146.059601	6759.97998
147.067398	9619.459961
147.814301	3916.939941
148.075302	94875.929688
155.0616	4417.790039
157.051804	8125.47998
158.059998	24976.109375
159.067505	26977.890625
160.075394	19022.970703
162.092499	6536.22998
172.0755	20814.740234
173.082901	15894.44043
174.091003	31214.470703
176.070297	85891.898438
181.978806	3738.959961
185.047607	6950.580078
189.102997	4565.580078
200.070694	12032.650391
218.058807	6956.629883
218.081207	104818.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115106
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115106
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115106
SCANS=1468
73.672798	119304.601562
79.382698	129317.203125
79.467903	114753.398438
100.446404	131246.59375
108.536499	124478.796875
134.214203	136037.296875
162.089706	156390.703125
189.102798	399283.8125
218.081299	196999600.0
219.084198	481456.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115107
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115107
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115107
SCANS=1469
72.472	347630.3125
74.436996	311247.6875
79.2742	350322.09375
80.141403	283360.5
89.516502	401205.59375
90.141403	298717.90625
113.476997	379039.8125
173.499496	498088.40625
217.186905	432733.5
217.206696	337668.40625
218.081207	339299392.0
218.981705	408550.0
219.084396	643152.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115109
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115109
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115109
SCANS=1470
68.766098	609367.625
68.900597	676407.5
69.184601	546228.8125
86.107597	554462.875
97.794998	569784.8125
103.262703	546415.0
205.977097	596926.125
218.081299	251229504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115111
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115111
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115111
SCANS=1471
62.118801	295736.0
91.982903	299709.09375
120.610397	316205.0
163.169296	292248.40625
218.081207	60440780.0
234.1828	313757.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115112
PEPMASS=235.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=26781 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115112
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115112
SCANS=1472
59.686199	87679.960938
69.777802	90379.0
84.898399	105987.203125
105.718903	100138.5
107.3479	99092.40625
151.377594	107139.796875
164.896301	101385.601562
196.3423	118146.0
218.081299	17526370.0
225.190903	111514.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115114
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115114
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115114
SCANS=1473
54.091099	390637.8125
54.194	410645.59375
88.038902	1477672.0
91.054001	1826874.0
103.054298	686373.125
105.07	806643.875
115.053902	15137010.0
115.063698	1095505.0
116.049698	783745.625
117.056999	6767105.0
117.069397	3276600.0
118.064796	44266440.0
118.075203	3302766.0
118.079697	1579967.0
125.906898	392908.8125
128.049896	654285.375
129.069305	425641.5
130.064804	59706860.0
130.076904	3825637.0
130.081696	1764613.0
132.080399	57800752.0
132.092697	3781785.0
132.098206	1759072.0
140.049301	469240.09375
142.064804	19545470.0
142.0784	1091211.0
143.072693	9091962.0
144.044296	846078.875
144.080505	18282910.0
144.094101	976652.625
145.064697	561999.1875
146.059799	66700780.0
146.074005	3467948.0
146.080093	2222018.0
155.061493	866800.6875
156.080795	1062453.0
158.083694	4110007.0
159.0914	113288000.0
159.107697	5260688.0
159.114304	3535525.0
160.0755	8844099.0
160.092102	554246.625
169.075699	4340372.0
170.059799	29005650.0
170.077499	1493792.0
174.090698	830135.875
183.091507	2622607.0
184.075699	2906881.0
187.086304	10154170.0
188.070404	91406808.0
188.091095	3619649.0
188.099792	2520091.0
201.102097	76059728.0
201.125305	2461126.0
201.135193	1891489.0
202.102005	656374.1875
205.097107	21462110.0
205.119797	687558.875
211.086304	1857625.0
216.440094	415372.6875
229.097198	6269365.0
230.081207	1440934.0
247.107605	3575611.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115115
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115115
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115115
SCANS=1474
66.483597	792323.3125
68.235802	861377.0
71.197403	878939.375
88.0392	1929835.0
91.054001	3602817.0
103.0541	1533825.0
115.054001	18600750.0
115.063499	1568716.0
117.057098	7560507.0
117.069702	3118467.0
118.064796	54493280.0
118.074898	3550406.0
118.079903	2958036.0
124.252296	810217.375
130.064896	75977264.0
130.076904	5031203.0
132.080505	67820144.0
132.092697	4082742.0
132.098099	2442672.0
142.064896	24751640.0
143.072693	13273390.0
144.0448	1150554.0
144.080597	21009720.0
146.059799	78076304.0
146.074295	4443927.0
149.211899	1042079.0
155.060501	2213817.0
156.081604	1528560.0
158.083893	4605289.0
159.091507	141649792.0
159.107895	6806622.0
159.114395	4804367.0
160.0755	13092060.0
169.075897	5916665.0
170.059906	32595170.0
174.091904	994743.375
176.651596	877833.0
183.091293	2867581.0
184.075699	3872282.0
187.086395	17918750.0
188.070496	130226800.0
188.091003	4997600.0
188.100403	3823535.0
201.102203	110881296.0
201.125504	3479663.0
201.135193	3031809.0
202.104996	2518757.0
205.097305	32117570.0
211.087204	3046444.0
229.097198	10055080.0
230.082901	1904529.0
247.107895	5010197.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115117
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115117
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115117
SCANS=1475
50.953201	861628.375
88.039398	2176442.0
91.054398	2328410.0
97.029404	1083958.0
103.092903	1051481.0
115.053902	15952560.0
115.063599	1094892.0
117.057098	8883847.0
117.069298	3050511.0
118.064796	47682632.0
118.074997	3173746.0
127.364403	1059344.0
130.064896	64940528.0
130.076996	4315016.0
132.080505	64239040.0
132.092697	4030815.0
142.064896	19589610.0
142.078796	2323338.0
143.072693	9616638.0
144.080597	19992420.0
146.059799	74045360.0
146.073593	3585945.0
146.079895	3145558.0
156.081299	1186756.0
158.083694	3560738.0
159.091507	124008400.0
159.107895	5985987.0
160.0755	10001680.0
169.075806	4637692.0
170.059906	28883430.0
173.500504	2019677.0
183.091797	2299499.0
184.0755	3497486.0
187.086304	15528990.0
188.070496	101260200.0
188.091293	4244011.0
201.102203	86556416.0
201.125595	2636897.0
202.101807	450.309998
205.097198	23983670.0
211.088196	2180834.0
229.097702	7219833.0
230.082306	1595737.0
245.174896	1262583.0
247.107605	3353705.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115118
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115118
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115118
SCANS=1476
68.291496	915233.8125
87.742302	888581.3125
91.054604	1007595.0
115.053902	10624440.0
117.0569	6362450.0
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142.064896	14097840.0
143.0728	7123258.0
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158.083496	3663727.0
159.091507	101140896.0
159.107697	4920295.0
159.114395	3408305.0
160.0755	7888670.0
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201.102203	74381872.0
201.125107	2780461.0
202.101898	394.23999
205.097198	23423280.0
211.088104	2028751.0
229.097397	6521818.0
247.107407	3719905.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115120
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115120
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115120
SCANS=1477
64.7295	619434.125
89.381897	647501.875
91.054604	803495.125
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115.054001	7804415.0
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117.068703	1310485.0
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130.064896	30379960.0
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142.064804	7354468.0
143.072906	4820359.0
144.080505	7949462.0
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156.081604	1054598.0
158.084106	1536991.0
159.091599	55845768.0
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160.075607	5185047.0
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201.125107	1270235.0
202.102097	1326088.0
205.097397	11485220.0
211.086807	1190753.0
229.097504	3088101.0
247.1073	2348809.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115122
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115122
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115122
SCANS=1478
64.854599	196670.796875
88.038902	1026130.0
115.2043	205972.0
118.064697	4532841.0
118.074699	362068.59375
130.049805	2422342.0
130.064697	19974370.0
130.076706	1228841.0
144.080505	1569587.0
156.286102	193823.0
159.091293	9730901.0
159.107101	387586.6875
170.060501	779467.375
187.086304	5659376.0
188.070297	18472170.0
188.090805	667546.875
201.101898	81503296.0
201.1353	2135379.0
202.105194	829588.875
205.096893	83763824.0
205.119797	2854893.0
205.130203	2232625.0
211.086105	2588470.0
229.096893	196777696.0
229.137299	4837383.0
230.080902	2024588.0
230.104095	315785.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115123
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115123
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115123
SCANS=1479
64.4375	807089.375
78.622299	1086198.0
88.039299	1251030.0
104.543098	922728.3125
118.064903	4686221.0
130.0495	2183643.0
130.064804	22780560.0
144.080994	1637356.0
150.616394	1033590.0
159.091599	10417270.0
173.497894	4729230.0
186.968002	976040.875
187.086502	4469516.0
188.070404	18858900.0
201.102203	84750752.0
202.104904	3008192.0
205.097198	91212960.0
205.119995	3379185.0
211.086594	2447262.0
229.097305	227866592.0
230.080994	1684977.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115125
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115125
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115125
SCANS=1480
63.149399	582010.8125
65.252602	596103.8125
109.304398	646198.125
118.065201	1404586.0
130.050293	992589.625
130.064896	8533090.0
144.081604	814482.3125
159.091705	4473157.0
187.086807	1290385.0
188.070602	7655440.0
201.102203	33432790.0
202.102005	1399867.0
205.097198	36993488.0
205.119995	1552967.0
211.088104	1491216.0
211.336395	736628.8125
229.097397	92036088.0
229.137802	2424084.0
230.081802	1091384.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115126
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115126
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115126
SCANS=1481
64.126099	246630.5
65.818604	233588.296875
115.5327	240385.40625
118.0653	313686.59375
130.064697	1226513.0
159.092102	471366.3125
164.759293	255601.09375
173.475296	544534.625
187.086395	312219.8125
188.070007	944436.875
201.102295	4056285.0
205.097198	3945583.0
229.097305	10705240.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115128
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115128
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115128
SCANS=1482
51.8298	129219.703125
56.1422	146159.40625
74.023499	185436.203125
88.0392	313620.6875
91.0541	412146.3125
103.053902	162116.59375
115.0541	2782438.0
115.604202	130995.203125
115.995903	115327.703125
117.057198	1308636.0
117.069801	581049.125
118.065002	8260846.0
126.643204	145670.703125
129.869995	143684.5
130.065094	10771170.0
131.880798	141653.296875
132.080704	9997167.0
135.776596	148322.90625
142.065002	2959554.0
143.0728	1316903.0
144.080704	2839194.0
146.059998	10993610.0
156.081696	201414.703125
158.084	480965.1875
158.827896	223119.5
159.091705	18860910.0
159.363297	166998.59375
160.075806	1370136.0
169.075897	668344.0
170.060104	3639618.0
183.091599	405403.0
184.075607	478167.09375
187.086807	1587725.0
188.070694	11149450.0
201.102402	6544108.0
205.097397	1283847.0
229.098602	212258.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115130
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115130
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115130
SCANS=1483
50.012798	100455.398438
60.553902	130312.5
74.023598	157467.59375
88.039497	217848.296875
91.054001	478342.09375
94.532997	113390.898438
103.696503	135627.90625
104.988899	109112.0
112.361298	122586.0
115.054001	2412229.0
116.049103	162383.40625
117.057098	1104191.0
117.069504	484132.3125
118.064796	7550354.0
118.2369	162771.296875
129.872498	153021.203125
130.064896	8961573.0
130.263107	117964.703125
131.882996	196643.40625
132.080597	9070752.0
132.283798	193224.5
142.064804	2513878.0
143.072601	1204116.0
144.080505	2668906.0
145.830399	144912.296875
146.059799	9094744.0
155.060699	141393.90625
158.084	462038.8125
158.830307	161897.40625
159.091507	14454290.0
159.360001	212510.5
160.0755	1064641.0
169.075897	566222.8125
170.059799	3080265.0
173.514603	129778.796875
183.0914	328314.59375
184.075699	244188.703125
187.086395	1029045.0
188.070297	8195758.0
201.102005	4518757.0
205.096893	913406.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115132
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115132
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115132
SCANS=1484
69.252998	135147.5
70.242401	129428.0
87.867401	153479.296875
88.039001	406032.1875
91.054001	508194.6875
103.054199	245142.703125
105.070099	185288.09375
115.0448	207203.40625
115.053902	3475607.0
117.056999	1758632.0
117.069099	452363.59375
118.064796	8669535.0
118.228798	136062.0
118.237198	163184.296875
119.682297	146468.296875
129.871201	164555.796875
130.064804	11491530.0
130.255096	145135.796875
130.264297	143727.59375
131.882797	160255.0
132.080505	10734850.0
142.064804	3575894.0
143.072601	1574819.0
144.080505	2825267.0
145.829193	147055.796875
146.059692	10175890.0
149.603806	141224.5
151.666	126970.5
155.060898	193959.703125
158.083801	521789.1875
158.828705	254432.90625
159.0914	17316290.0
160.075394	1507347.0
169.0755	657097.0
170.059799	3366997.0
183.091095	310193.8125
184.075806	454005.3125
187.086395	1462848.0
187.100494	137963.09375
188.070297	11036980.0
195.269501	137395.40625
201.102005	6612907.0
205.097107	1144666.0
205.114899	161911.40625
229.096893	348409.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115133
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115133
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115133
SCANS=1485
52.9137	105948.296875
55.805099	104100.796875
74.201202	114673.703125
88.038902	169022.09375
91.054001	279312.59375
103.054298	130648.601562
115.0541	1735012.0
117.057404	848092.625
117.069801	257083.796875
118.065102	5180701.0
130.065094	7621146.0
132.080704	6696631.0
142.065094	1979128.0
143.072906	889326.875
144.080597	1639323.0
146.059998	7574816.0
147.281204	130160.101562
155.060593	121863.796875
158.083801	379358.1875
159.091705	12797500.0
160.075699	916867.375
169.074905	374610.5
170.059998	2545488.0
173.498993	189242.59375
183.091507	249652.90625
184.075394	385190.5
187.086395	869956.8125
188.070602	7261577.0
201.102402	4382040.0
205.097305	1013497.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115135
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115135
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115135
SCANS=1486
55.504101	111707.0
71.149002	109604.203125
72.060501	109278.296875
77.017197	113416.703125
80.464798	111069.398438
83.054199	102886.398438
88.039299	242983.40625
91.054298	291527.6875
101.011597	92533.65625
103.054398	137449.0
105.069099	119845.398438
115.053902	2280535.0
116.048798	185464.703125
117.057098	1081259.0
117.069504	387194.3125
117.966698	113708.398438
118.064903	5972533.0
122.147202	97985.007812
130.064896	7805036.0
132.080597	7415028.0
142.064896	2285643.0
143.072601	1081901.0
144.080505	2101603.0
146.059799	7857971.0
152.422302	108038.203125
158.083694	314804.3125
158.826294	117332.703125
159.091507	13629610.0
160.0755	1059470.0
169.075699	571173.375
170.059799	2532027.0
183.091995	303617.5
184.075104	372585.5
187.086304	1053383.0
188.070404	7834703.0
201.102097	4298188.0
205.097198	869302.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115137
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115137
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115137
SCANS=1487
71.248596	98595.960938
86.331001	86873.023438
88.039398	398662.3125
118.065102	903510.1875
130.049896	421033.1875
130.065094	3526324.0
148.612595	87353.71875
159.091904	1603246.0
165.408295	94285.75
187.086395	599754.125
187.104004	91598.398438
188.070496	3087112.0
201.102295	11724530.0
205.097198	12656700.0
211.087204	344492.8125
229.097107	32111050.0
230.080994	384011.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115139
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115139
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115139
SCANS=1488
70.955498	122246.0
88.039101	336132.90625
89.236099	117985.796875
108.713997	118289.796875
118.064796	966006.8125
130.049896	497351.0
130.064896	3939053.0
141.827194	125705.398438
144.0811	220149.203125
159.0914	1789653.0
187.086502	638961.625
187.369202	133700.40625
188.070404	3486976.0
201.102097	14449230.0
205.097107	15807190.0
211.0867	427401.3125
229.097	38995088.0
230.0811	388343.09375
251.135101	134108.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115140
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115140
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115140
SCANS=1489
82.443298	150814.90625
112.624001	149543.703125
118.065002	772220.1875
130.049896	337873.09375
130.065094	3419436.0
144.081207	252548.59375
159.091599	1272718.0
187.086197	581630.375
188.070496	2983592.0
201.102203	11250760.0
205.097107	12279240.0
211.0867	377558.59375
229.097	30949280.0
230.080093	350560.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115142
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115142
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115142
SCANS=1490
68.035896	80587.617188
82.891998	83645.0625
83.2481	87019.65625
85.641998	86648.132812
88.039497	201814.703125
93.613197	82191.078125
118.064903	714742.625
128.790894	97987.960938
130.049606	313454.40625
130.065002	2519962.0
144.080307	155641.09375
159.091599	1328773.0
187.086502	529741.3125
188.070404	2083177.0
201.102097	8970577.0
205.097107	9387107.0
211.085907	217173.203125
229.097	23390770.0
230.080505	195260.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115144
PEPMASS=247.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-N-Acetyltryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115144
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115144
SCANS=1491
69.005302	98057.382812
82.667503	102446.5
88.039299	147747.203125
90.953796	108480.0
100.767998	92992.023438
118.064697	725872.6875
130.049805	341241.1875
130.065002	3122893.0
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144.080307	223738.796875
145.865097	98470.046875
159.091705	1261319.0
173.516403	189424.90625
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187.086304	355308.90625
188.070496	2489550.0
201.102203	9911679.0
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205.097198	11124270.0
211.086807	273132.3125
213.777695	103490.601562
228.638397	125545.898438
229.097198	27596700.0
230.081299	258048.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115145
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Epicatechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115145
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115145
SCANS=1492
51.023201	363828.40625
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103.054398	314700.8125
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111.0438	4367602.0
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121.0289	246902.203125
121.038399	220221.09375
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140.053101	163260.0
143.048996	4306788.0
145.065598	223786.40625
147.0439	26288990.0
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147.064301	703113.0
149.059692	457315.3125
151.038895	2888229.0
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153.054092	892923.8125
159.044205	571146.3125
161.059692	10463380.0
163.039001	2306138.0
163.076096	320881.6875
165.054596	20499510.0
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165.078796	607625.3125
166.057404	156950.59375
169.0495	2187166.0
171.044495	343596.8125
177.054398	1081911.0
179.034393	252002.296875
179.070297	3566904.0
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185.060394	189637.40625
189.054703	2688379.0
199.076294	179558.90625
205.086105	500125.59375
207.065308	7079876.0
215.235001	159097.5
227.069702	193598.5
231.066193	378283.6875
249.076096	2024785.0
255.065704	193060.0
273.076202	1788800.0
291.086914	10939070.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115147
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Epicatechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115147
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115147
SCANS=1493
51.023102	528750.375
53.0387	875296.3125
55.017601	2723599.0
65.0383	2176150.0
67.017899	665328.3125
67.054001	3598246.0
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69.0336	539721.5
77.038696	684423.1875
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93.033203	2534042.0
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95.056297	639566.375
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111.043701	7361574.0
113.000702	488501.59375
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119.048897	12999280.0
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121.028503	682694.375
123.043701	126303504.0
123.054802	8563562.0
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131.049393	1018005.0
133.064407	2491803.0
135.044403	1139278.0
137.023193	2857161.0
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147.058197	2077382.0
149.059998	730277.3125
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153.054504	1601988.0
157.065598	691754.1875
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205.0867	948956.8125
207.065201	10974670.0
231.066895	613770.6875
249.075806	2665844.0
273.076294	3226039.0
291.086792	16734060.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115149
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Epicatechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115149
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115149
SCANS=1494
55.017799	2774094.0
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105.044403	543747.1875
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207.065308	10287250.0
231.323395	650774.625
249.076096	2203964.0
273.076508	2967116.0
291.086914	16949730.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115151
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Epicatechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115151
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115151
SCANS=1495
55.0177	1770762.0
55.605	543004.375
62.6026	563189.125
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265.930603	754151.1875
273.075897	2333599.0
291.086792	11579850.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115153
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Epicatechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115153
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115153
SCANS=1496
51.887001	415838.6875
55.0177	1417385.0
55.0205	564427.125
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111.043701	2824323.0
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121.028	572819.875
123.043701	63383192.0
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125.289398	425106.8125
127.0392	1264886.0
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139.052002	6480707.0
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151.091095	440900.5
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207.065308	4754424.0
249.076797	1177679.0
271.544098	466987.0
273.076111	1428999.0
291.087006	8841585.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115154
PEPMASS=291.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Epicatechin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115154
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115154
SCANS=1497
75.933899	196899.203125
105.033401	439697.0
111.044296	283077.1875
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119.049103	791622.3125
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123.0438	103414304.0
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124.048103	288179.8125
127.038803	762579.0
135.044403	207612.203125
137.059692	896225.0
139.038803	118901000.0
139.051895	6871128.0
139.057693	4026399.0
140.042694	443176.59375
147.0439	11550380.0
151.038895	25882540.0
151.053894	1354461.0
151.060303	875991.625
153.054504	540005.8125
163.039001	545270.0
165.054596	54231792.0
165.071503	2569979.0
165.078705	1649359.0
166.058105	311104.5
169.0495	3364467.0
181.049194	683634.125
205.087097	419971.8125
214.691193	204211.90625
249.076294	1308071.0
273.076385	21780320.0
284.227509	197915.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115156
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Epicatechin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115156
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115156
SCANS=1498
103.984703	553189.8125
105.050301	539273.625
123.0438	95356672.0
123.054901	6467558.0
123.059601	3098204.0
123.605301	642545.3125
127.038696	593192.125
137.060501	852693.875
139.038696	104057296.0
139.051895	6183139.0
139.057693	3500516.0
147.0439	10350500.0
151.038803	22590600.0
151.053299	1081412.0
153.054596	909291.8125
159.439606	581928.3125
165.054504	45322080.0
169.049393	2718240.0
204.485703	592654.375
214.669205	610108.375
249.074005	824126.0
249.678604	678936.1875
273.076202	21951760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115158
PEPMASS=291.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Epicatechin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115158
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115158
SCANS=1499
88.095901	354772.3125
101.357903	383168.90625
123.0438	30346260.0
123.054901	1958002.0
128.473099	378606.8125
139.038895	31893370.0
139.052002	1872870.0
145.452896	397776.0
147.0439	2787939.0
151.038803	7157846.0
165.054596	15958740.0
169.050003	850583.3125
173.474701	696316.5
230.1595	385517.8125
269.195587	345346.1875
273.076508	6159524.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115159
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Epicatechin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115159
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115159
SCANS=1500
84.547897	108076.0
123.0438	3977239.0
139.038803	4263197.0
139.051697	209069.796875
147.044006	303661.40625
150.840393	127233.296875
151.038895	1220386.0
152.057999	149761.5
165.054504	1866682.0
173.497498	431688.09375
267.108002	143583.5
273.075989	918984.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115161
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Epicatechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115161
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115161
SCANS=1501
53.0382	6766.350098
55.017601	24965.660156
61.201401	3974.790039
65.0383	24593.419922
65.821404	4302.810059
67.017502	6158.959961
67.053902	22182.300781
68.996803	27212.650391
74.602203	3755.070068
77.0383	6212.740234
83.048798	19368.210938
87.093597	4632.129883
91.053902	26350.919922
93.033096	18123.929688
95.048798	36237.289062
97.028503	6644.27002
105.033302	9745.719727
105.044502	6193.97998
105.069702	7054.529785
107.049004	6033.0
111.0373	3687.5
111.043701	47771.730469
115.053802	24936.429688
119.048798	80695.953125
121.027496	6722.640137
123.0438	719641.0
127.038803	11829.730469
131.048996	6414.359863
133.064407	17325.439453
135.044205	10011.209961
137.022797	12590.139648
137.059402	11754.919922
139.038605	1053075.0
143.048798	38602.628906
147.043793	215564.40625
151.038696	26042.619141
153.055099	8131.040039
161.059402	70389.5
163.038696	16722.789062
165.054398	118120.796875
169.049194	16457.169922
176.979004	3981.120117
177.055099	10295.150391
179.070007	19030.339844
181.049301	8737.099609
189.054398	10501.530273
207.065002	38969.980469
248.275406	4459.399902
249.077194	4238.950195
291.088013	7892.290039
295.048004	4117.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115162
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Epicatechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115162
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115162
SCANS=1502
55.0177	32363.640625
57.23	5113.339844
65.038399	28271.349609
67.017601	10489.830078
67.054001	23052.619141
68.996803	31047.960938
69.000603	6037.379883
69.033203	7502.47998
77.038399	14904.599609
83.048798	18561.619141
85.251602	6696.77002
91.053902	32254.019531
93.033096	33288.71875
95.048698	38928.230469
97.028099	8392.900391
105.032997	18483.800781
105.044502	9403.040039
105.069603	15742.719727
107.048798	6151.060059
111.0438	60749.488281
115.053802	27711.789062
119.048698	90828.007812
121.028198	9327.429688
123.043701	910459.125
127.038597	10537.269531
133.027206	6109.640137
133.064606	13954.679688
135.044006	12608.94043
137.023193	15396.780273
137.059692	10862.75
139.038605	1274610.0
143.048904	42685.851562
147.043701	239454.203125
151.038605	21222.679688
151.075897	11070.129883
153.053406	7856.109863
161.059494	77756.476562
163.038803	15753.05957
165.054398	135360.5
169.049194	10824.599609
177.053894	10409.780273
179.070007	25112.060547
181.048996	6485.899902
189.054993	17516.609375
207.064804	47846.601562
273.076385	6163.689941
291.085205	8545.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115164
PEPMASS=291.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Epicatechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115164
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115164
SCANS=1503
53.038601	4794.379883
55.0177	25865.289062
57.5256	4338.069824
65.038399	20038.820312
67.0177	9180.879883
67.0541	24255.890625
68.996902	36397.140625
69.033501	5945.160156
70.958801	5151.740234
77.038399	8411.219727
83.049004	15797.820312
85.028397	7938.140137
87.941498	5251.640137
91.0541	33917.769531
93.033302	20766.589844
95.049004	39852.660156
97.028297	7605.049805
105.0336	11446.679688
105.0448	7477.279785
105.069801	9997.269531
106.686096	4038.379883
107.049103	6045.200195
109.128601	3552.959961
110.285599	4587.689941
111.036903	5063.560059
111.0439	50359.628906
115.054001	24562.789062
119.049103	93778.0
121.0289	4779.629883
123.043999	829945.6875
124.111702	5264.819824
127.038902	17270.539062
131.049393	12065.719727
133.064697	11553.089844
135.044495	8296.139648
137.0233	16012.419922
137.059402	9337.0
137.541397	4072.23999
139.038895	1215860.0
142.854294	4045.699951
143.048996	34802.238281
147.044006	236932.5
148.748993	4667.240234
151.039001	18203.169922
151.074493	7151.25
153.055206	12539.070312
161.059906	79510.632812
163.039093	22204.570312
165.054703	135991.09375
169.049698	12643.5
177.054901	8633.299805
179.070496	21563.259766
181.049194	9484.269531
189.054901	16332.990234
207.065506	45414.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115166
PEPMASS=291.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Epicatechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115166
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115166
SCANS=1504
55.0177	33621.53125
57.4002	5311.759766
65.038399	21138.859375
67.017899	12183.830078
67.053902	24302.230469
68.996902	29963.060547
69.033501	6358.859863
76.323898	5920.5
79.252403	5390.72998
83.048698	19912.880859
91.053902	31934.330078
93.033203	25798.189453
95.048798	51064.960938
97.028397	14922.44043
100.305702	6759.660156
105.033401	14574.450195
105.044601	7018.890137
105.07	13151.69043
107.0494	7805.149902
109.799103	6788.450195
111.043701	58667.191406
115.054001	38130.929688
119.048798	96802.453125
121.028	6152.47998
122.251602	6040.589844
123.0438	865536.375
127.039001	11774.160156
131.047897	8670.980469
133.064606	14889.179688
135.043793	13204.410156
137.022705	10502.660156
137.060593	8750.80957
139.038605	1251587.0
140.042694	8065.990234
143.048798	35064.128906
146.853302	6927.040039
147.031006	12554.709961
147.043793	238427.09375
151.038498	22633.910156
153.054993	6986.160156
161.059494	90468.546875
163.038498	14752.679688
165.054398	145273.0
169.050095	13545.980469
173.515198	7440.850098
177.054901	11464.099609
179.070099	28453.339844
181.048798	10217.299805
189.054794	15042.639648
207.065094	42576.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115167
PEPMASS=291.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Epicatechin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115167
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115167
SCANS=1505
53.0382	3757.540039
54.6982	4434.149902
55.017502	29405.609375
63.084202	3926.550049
65.038101	21705.009766
67.017601	5469.97998
67.053703	26916.289062
68.996597	22738.130859
69.033096	5710.839844
74.059303	4223.589844
77.038101	11714.620117
78.585197	4139.740234
83.048698	19202.519531
85.028198	5305.600098
87.449799	3934.23999
91.053902	34913.351562
93.032997	19773.869141
95.048599	43936.890625
97.028099	7602.950195
105.0327	10194.209961
105.069603	11423.839844
107.048698	7286.890137
111.007004	5063.620117
111.043503	53612.769531
115.053902	25583.359375
119.0401	7506.350098
119.048599	88082.398438
121.028603	7657.180176
123.043602	863473.5
127.038399	14701.870117
131.048798	6298.910156
133.064301	20085.800781
135.043106	5364.589844
137.022903	13323.379883
137.059204	8818.040039
139.038406	1271670.0
143.048706	41037.230469
147.043594	244059.796875
149.059097	4945.890137
151.038696	29799.570312
151.075897	4599.720215
153.053696	10464.759766
159.042801	5277.240234
161.059296	91234.109375
163.038605	20634.460938
164.003403	5176.120117
165.054306	151662.59375
169.048996	16143.330078
174.220505	4186.339844
177.053696	8856.030273
179.070099	21721.740234
181.049393	7607.379883
189.054306	16482.759766
207.064896	43133.21875
249.0755	7503.390137
291.087311	7149.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115169
PEPMASS=651.798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115169
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115169
SCANS=1506
74.754898	2690307.0
79.526604	2497170.0
81.091301	2484461.0
92.025597	2757742.0
100.903198	2902369.0
104.049896	3448437.0
105.057297	7146086.0
117.0569	27533900.0
118.064697	7575151.0
128.062302	4611020.0
132.021194	5779531.0
141.069504	11555480.0
142.077103	3706111.0
152.061996	8309341.0
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592.76178	13032180.0
605.793518	211961504.0
634.772705	5385756.0
651.801514	11791290.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115170
PEPMASS=651.798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115170
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115170
SCANS=1507
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592.760315	14989280.0
605.793518	270232096.0
634.773071	8888496.0
651.798401	12066570.0
651.916077	3260017.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115172
PEPMASS=651.798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115172
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115172
SCANS=1508
54.2794	2623915.0
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225.0569	9927204.0
225.078705	74296304.0
226.062302	14475900.0
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234.925003	8801442.0
236.047394	3333216.0
237.055496	5540338.0
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253.0495	4567613.0
254.0578	35997440.0
259.957092	39038900.0
286.92041	8269391.0
287.15979	2891985.0
293.852814	2944251.0
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306.962708	9753596.0
322.957092	16818260.0
323.965607	7333892.0
324.9729	26439570.0
334.956909	7226343.0
335.964691	7751022.0
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351.983704	12319760.0
352.968597	6712614.0
358.845093	5735919.0
362.954193	7859133.0
380.963715	8240278.0
437.8638	5537734.0
450.806885	3844456.0
450.869812	47643580.0
451.877411	19045900.0
462.875488	7945223.0
465.856201	18681550.0
477.8797	5988926.0
478.888611	109243104.0
479.888885	3925798.0
507.867493	77804064.0
592.760803	9617373.0
605.793274	235183696.0
651.798889	17652630.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115174
PEPMASS=651.798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115174
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115174
SCANS=1509
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226.085098	3261876.0
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236.047302	4601124.0
237.054398	3803193.0
242.954193	4467232.0
243.962708	3499508.0
253.050995	5634839.0
254.057693	29795270.0
259.957092	36455980.0
286.920013	9229521.0
287.928711	3053478.0
295.970001	9215476.0
306.962097	7150386.0
322.957001	8923552.0
323.966309	7613764.0
324.972595	29363000.0
334.958191	5136283.0
335.964203	7877962.0
349.968201	4589472.0
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351.983093	12413760.0
352.968414	6112188.0
362.951813	8995772.0
380.964996	6854534.0
437.864807	7524829.0
450.869904	42748848.0
451.878601	14249110.0
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462.872406	5688167.0
465.857513	18184030.0
477.881714	5887923.0
478.888611	109829696.0
507.867401	65916580.0
592.760315	12867330.0
605.793396	195299904.0
651.801819	10007020.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115175
PEPMASS=651.798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115175
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115175
SCANS=1510
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236.046402	3542334.0
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245.942093	4275329.0
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380.963104	8333943.0
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592.76001	7217472.0
605.793213	202591808.0
634.774902	5228296.0
651.800476	11805600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115177
PEPMASS=651.798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115177
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115177
SCANS=1511
222.149399	1670879.0
291.990601	1715251.0
331.540009	1647116.0
358.842712	6754795.0
386.838806	2729005.0
414.832214	4255403.0
439.404907	1532443.0
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588.771973	3079212.0
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605.794617	1559156992.0
606.797119	24958020.0
634.773926	245224096.0
635.778381	2748723.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115178
PEPMASS=651.798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115178
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115178
SCANS=1512
198.085693	2318688.0
201.600693	2518482.0
358.842499	9903337.0
414.831696	5360310.0
450.872498	4221746.0
507.868103	193538000.0
524.898804	5758227.0
592.765808	12956790.0
605.794312	2260217088.0
606.796509	25388230.0
634.773621	366788896.0
635.774109	2922124.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115180
PEPMASS=651.798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115180
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115180
SCANS=1513
176.186203	2968887.0
183.481598	2537839.0
358.844391	9451879.0
414.8367	6097669.0
450.873291	6486441.0
507.868103	201311600.0
524.892883	9937543.0
592.763123	12966520.0
605.794373	2224706048.0
606.796875	31396610.0
610.969788	3299358.0
634.773621	357556288.0
635.77887	6302167.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115182
PEPMASS=651.798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115182
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115182
SCANS=1514
214.254303	2108091.0
260.574188	2180455.0
358.843414	8032401.0
414.832214	5644359.0
450.868408	3357979.0
507.868988	166583008.0
508.88031	2926452.0
524.895081	4790253.0
592.763977	6721275.0
605.795105	1880094976.0
606.798218	31508520.0
634.774475	287725696.0
635.778381	5474521.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115183
PEPMASS=651.798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115183
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115183
SCANS=1515
237.761795	2493116.0
278.606903	2263080.0
332.63559	2639501.0
358.844086	8073477.0
384.799591	2518783.0
414.836914	4456594.0
450.871704	3360220.0
507.868286	136984000.0
508.881195	2771995.0
524.893372	4288996.0
562.717773	2705797.0
592.765808	4933677.0
605.794617	1564418944.0
606.798889	23954310.0
634.773804	252731008.0
635.781372	4908106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115185
PEPMASS=651.797
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115185
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115185
SCANS=1516
63.022598	37834.019531
78.046402	42304.421875
79.040703	45620.320312
80.767197	36381.269531
88.250603	41787.628906
90.045998	155224.203125
92.025398	130046.703125
95.022301	40087.539062
97.721497	40195.238281
101.533897	36888.878906
104.049202	199503.90625
105.033302	48733.621094
105.057098	199832.0
117.0485	59636.480469
117.056999	950780.8125
118.064697	244152.90625
123.530502	46933.058594
128.061905	126185.0
132.020294	139415.0
132.0439	85108.882812
133.051407	41137.660156
141.069794	247177.90625
142.077805	107137.101562
143.072601	60815.710938
152.061798	174017.296875
153.070099	63230.921875
154.0634	40799.589844
156.056305	74953.46875
157.6922	49172.429688
160.015594	295037.40625
168.080704	150416.90625
169.064697	339781.09375
170.072693	216749.796875
173.519104	107093.296875
180.056793	287531.40625
180.079803	45710.890625
181.064896	245886.5
182.072403	49317.859375
183.044006	84287.476562
184.032898	72321.15625
184.051804	1323903.0
196.054596	45597.800781
196.076508	192731.703125
197.059906	1703953.0
197.081894	112724.898438
198.067596	2143858.0
207.067001	60136.320312
208.052002	221942.0
208.073502	42920.53125
209.062302	43571.128906
210.066696	133188.296875
211.038803	298608.8125
212.047104	175097.40625
216.951202	230834.796875
219.938095	219783.59375
224.070908	761132.8125
225.054901	137594.59375
225.078598	1282218.0
226.063004	259683.296875
232.945801	199145.796875
234.924805	73713.109375
236.046799	44704.078125
246.947006	42033.558594
254.057602	287923.90625
259.958008	191293.796875
324.970306	71045.773438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115188
PEPMASS=651.797
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115188
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115188
SCANS=1517
70.551102	51534.421875
75.854401	54238.25
89.038399	86035.070312
90.046204	163516.90625
92.025398	188373.90625
94.041199	73317.117188
104.049301	270794.6875
105.0336	95142.90625
105.057198	225113.90625
116.049004	56490.679688
117.057098	1341690.0
118.065002	319460.09375
128.062103	108485.203125
132.020401	173674.796875
132.044296	116247.898438
133.051697	49086.210938
141.069595	302091.09375
143.072906	73851.210938
152.061707	256034.5
153.069901	102683.296875
155.048706	115046.898438
156.057007	97964.039062
160.015305	259244.796875
167.072403	49347.851562
168.0811	205788.203125
169.064697	550263.125
170.072693	313225.0
180.0569	290374.5
181.064804	320697.0
182.072998	83095.296875
183.043503	78087.453125
184.051804	1695583.0
196.053604	86407.523438
196.075699	232124.90625
197.059799	2111527.0
197.080002	101830.601562
198.067596	2581188.0
207.067307	51928.789062
208.052094	296622.09375
210.068207	160627.90625
211.039505	324550.6875
212.046707	184212.796875
213.290405	50354.46875
216.9505	228440.59375
219.937897	295683.0
224.070602	987662.8125
225.054993	161550.0
225.078598	1312760.0
226.062607	282032.09375
232.946106	292771.0
234.924393	81330.101562
253.048401	56007.53125
254.057602	263774.1875
259.957794	282824.0
324.973907	135036.90625
429.30191	57654.558594
483.247406	54692.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115190
PEPMASS=651.796
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115190
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115190
SCANS=1518
53.0163	61553.648438
65.0383	72690.171875
68.926598	61028.320312
89.037903	85039.179688
90.046204	181026.09375
92.0252	188440.203125
94.040901	85127.796875
95.213501	65674.226562
104.049202	250218.40625
105.032898	93798.15625
105.057098	311999.90625
113.150497	67630.421875
117.056999	1312350.0
117.122902	60642.878906
118.064796	274045.1875
128.062195	159736.40625
132.020599	286080.90625
132.044296	86520.46875
139.800598	57356.289062
141.069504	385108.0
141.080307	71495.953125
142.077301	159269.90625
152.061905	263675.09375
153.069199	71545.179688
156.056503	103957.398438
160.015594	325407.09375
168.080505	219784.296875
169.064697	452737.1875
170.072693	330985.40625
180.056595	301657.09375
181.064102	304814.1875
182.0728	84847.34375
183.043594	109416.898438
184.051804	1747349.0
190.467194	69656.757812
196.052795	63612.28125
196.075195	248384.203125
197.059799	2181305.0
197.080902	86001.867188
198.067505	2455041.0
207.069397	95285.34375
208.0522	215267.796875
209.058502	75665.453125
210.066895	207700.203125
211.039505	326002.59375
212.046494	250960.09375
216.950806	233972.09375
219.937805	292486.3125
224.070694	878690.8125
225.054199	263576.0
225.078506	1418806.0
226.062805	306440.0
232.945602	244846.296875
234.924698	109806.101562
237.055695	87248.453125
253.965897	70008.570312
254.0578	335061.6875
259.956512	183300.5
324.9711	118764.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115191
PEPMASS=651.797
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115191
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115191
SCANS=1519
72.689003	60870.539062
83.302902	63673.449219
90.046097	124405.5
92.025101	166099.09375
93.000298	57982.210938
95.596001	65001.628906
104.049202	172577.203125
105.056801	244326.59375
110.264603	60462.808594
115.053703	63838.839844
117.056801	1179487.0
118.064796	245871.90625
128.061295	134561.59375
132.020401	182775.5
132.044403	78897.617188
141.069397	297990.59375
152.061798	239018.203125
153.067993	58856.5
155.049301	87277.976562
156.056396	93601.398438
160.015106	258353.796875
165.628006	56922.699219
168.080902	180198.59375
169.064606	319855.90625
170.072403	290563.59375
180.056503	287748.3125
181.064194	286624.90625
181.529907	62392.898438
183.044495	87451.1875
184.051498	1402545.0
184.069305	115462.398438
196.053802	72523.109375
196.075195	232791.796875
197.059494	1819397.0
197.0793	101537.0
198.067307	2158388.0
205.060196	72653.546875
208.051697	225771.5
208.074295	96238.96875
209.057602	74699.78125
210.067993	147641.5
211.039307	264698.09375
212.045593	134921.09375
216.951004	171561.59375
219.938095	306328.90625
224.070297	807338.8125
225.054199	154916.296875
225.078293	1179276.0
226.062698	209188.703125
232.945801	252313.203125
234.924393	148832.40625
254.057907	258832.796875
259.956512	161073.90625
324.9711	89668.15625
570.283875	70063.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115193
PEPMASS=651.797
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115193
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115193
SCANS=1520
74.080803	41245.910156
74.851898	42264.128906
89.038002	49163.609375
90.046303	101319.0
92.025803	82976.21875
104.0494	117272.898438
105.0569	95019.09375
117.057098	575428.125
118.064697	161119.703125
119.012604	45704.609375
122.267899	41921.0
128.061996	67559.632812
132.020096	123655.796875
132.030502	50051.449219
132.043793	64100.648438
141.069504	137751.59375
142.077896	49601.808594
152.062195	97695.28125
153.070908	56923.269531
160.015503	175234.703125
168.081299	73713.992188
169.064606	213175.5
170.072601	123416.398438
173.743698	43222.621094
180.056305	124747.5
181.065002	155821.09375
182.073303	53927.488281
183.0439	66944.5625
184.051804	825224.1875
184.285095	45267.730469
190.936798	42772.339844
196.075897	118765.0
197.059906	818798.875
198.067596	1219124.0
208.051895	126666.5
210.067505	139660.703125
211.0392	201690.796875
212.047195	112362.398438
216.950607	93983.789062
219.938599	189357.40625
224.070602	465349.3125
225.055695	52963.25
225.0784	694908.1875
226.0625	124241.703125
232.946701	105665.898438
234.9245	65233.949219
253.050598	49078.378906
254.057693	197342.796875
259.957489	134116.296875
292.669098	42935.710938
324.972809	85487.046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115195
PEPMASS=651.797
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115195
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115195
SCANS=1521
181.743195	21932.939453
182.569	20895.759766
223.708893	22776.199219
225.183395	24984.509766
324.973694	48527.789062
327.58371	23976.460938
358.843811	280798.09375
386.8396	72835.34375
392.16571	24790.849609
414.833588	149687.5
450.871094	53712.519531
478.735809	25295.919922
507.868408	458121.3125
507.935486	32210.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115197
PEPMASS=651.797
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115197
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115197
SCANS=1522
183.464706	26946.890625
190.593506	31515.720703
202.097305	313.619995
239.017593	30349.669922
324.969513	39570.398438
358.843689	274516.40625
386.840393	76881.726562
414.832611	140939.703125
507.868286	407783.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115198
PEPMASS=651.798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115198
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115198
SCANS=1523
180.216599	40357.558594
216.518295	53107.03125
287.308685	64376.449219
358.843109	404246.1875
386.838013	68241.09375
414.833588	273685.6875
450.871399	234182.203125
507.868286	8729116.0
524.894775	316735.5
588.766785	98982.078125
592.382996	53256.800781
592.763428	475624.0
605.794617	92231712.0
606.796814	336596.5
633.798401	74102.34375
634.773682	14658380.0
646.821777	1312360.0
651.81311	60071.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115200
PEPMASS=651.797
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115200
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115200
SCANS=1524
200.666595	54155.070312
358.844299	474535.1875
386.838501	126508.398438
414.834106	229579.90625
450.872498	240535.40625
507.868591	9327187.0
524.895874	249093.296875
588.765381	146130.5
592.765381	392467.59375
605.7948	100385400.0
606.797607	296876.3125
633.79657	68446.203125
634.773987	16051940.0
646.822205	1449718.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115201
PEPMASS=651.798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=liothyronine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115201
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115201
SCANS=1525
291.372803	76439.726562
358.843903	194349.09375
414.832886	130154.796875
450.873108	128370.703125
494.182312	68379.601562
507.867401	3922085.0
524.896179	129941.398438
592.762024	204496.5
605.79303	41672032.0
606.794678	125350.898438
634.771973	6795468.0
646.820618	648968.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115203
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atomoxetine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1O[C@H](CCNC)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115203
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115203
SCANS=1526
51.988602	1782188.0
68.738297	1828282.0
71.784401	2112439.0
78.107597	2225330.0
117.07	3262873.0
130.652603	1805036.0
148.111496	6841436.0
173.497604	5648941.0
174.160599	2082075.0
225.222305	2588372.0
256.170105	5645238.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115207
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atomoxetine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1O[C@H](CCNC)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115207
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115207
SCANS=1527
65.456902	3756004.0
76.273003	3845418.0
84.156403	3796684.0
96.698097	3438451.0
118.169601	3601490.0
118.609596	4048622.0
147.080704	9221593.0
148.111801	219685408.0
148.126495	13410860.0
196.619904	3243922.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115209
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atomoxetine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1O[C@H](CCNC)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115209
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115209
SCANS=1528
91.855797	3448579.0
147.080505	8792271.0
148.111893	265395200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115211
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atomoxetine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1O[C@H](CCNC)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115211
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115211
SCANS=1529
125.391098	3560241.0
139.595703	3247632.0
141.900894	3098889.0
147.080307	8531055.0
148.111893	243216496.0
148.126495	14062840.0
173.496597	7421645.0
218.266693	3196665.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115213
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atomoxetine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1O[C@H](CCNC)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115213
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115213
SCANS=1530
83.728203	4129747.0
88.352501	3568494.0
95.683601	3161213.0
98.979599	3345979.0
99.703499	3484056.0
101.028702	3674187.0
111.8965	3428163.0
128.043701	3460548.0
147.080505	7655606.0
148.111893	216499696.0
164.205505	3438064.0
166.613403	3728730.0
173.473801	8007158.0
228.009796	4866204.0
242.534607	3795398.0
248.659607	3718094.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115214
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atomoxetine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1O[C@H](CCNC)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115214
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115214
SCANS=1531
74.872803	3285112.0
101.232201	3128897.0
108.504898	2952884.0
147.080093	10018080.0
148.111801	229396992.0
148.126495	14268140.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115216
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atomoxetine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1O[C@H](CCNC)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115216
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115216
SCANS=1532
82.136597	1146380.0
82.472298	1204557.0
89.608398	1157224.0
90.408798	1471753.0
103.565903	1160485.0
119.6717	1305922.0
147.080002	4289393.0
148.111893	118581504.0
148.439804	1351799.0
150.386597	1354864.0
182.575195	1331564.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115218
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atomoxetine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1O[C@H](CCNC)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115218
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115218
SCANS=1533
67.451302	1302400.0
82.450203	1474470.0
117.139603	1335694.0
147.080399	4802791.0
148.112	162327200.0
182.681396	1359201.0
203.412994	1328191.0
234.974197	1538724.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115219
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atomoxetine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1O[C@H](CCNC)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115219
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115219
SCANS=1534
82.494698	2085941.0
83.904503	2089280.0
96.473602	2207432.0
110.218903	2009051.0
147.080307	5978702.0
148.111801	162870208.0
173.517899	4266882.0
263.860413	2747458.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115221
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Atomoxetine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1O[C@H](CCNC)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115221
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115221
SCANS=1535
75.396202	1273407.0
92.389397	1242161.0
111.968498	1256167.0
148.111893	75879856.0
236.113602	1456277.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115223
PEPMASS=296.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diclofenac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115223
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115223
SCANS=1536
57.465401	874621.375
58.159	778962.625
65.922203	773824.375
84.068703	862896.875
112.614304	920964.3125
120.492104	832320.125
127.447403	769181.8125
132.0298	756390.8125
152.193802	853476.6875
178.065598	1631050.0
179.073196	2780531.0
180.080795	9915136.0
202.366501	972389.3125
213.034698	1063746.0
214.042099	499276512.0
214.066498	15880620.0
214.078003	12569700.0
215.049606	304856000.0
215.074493	10714770.0
215.085999	9272499.0
216.053497	3516502.0
233.083298	882186.125
250.018707	179665600.0
251.021393	3294740.0
278.013794	37631720.0
296.024811	13547020.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115224
PEPMASS=296.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diclofenac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115224
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115224
SCANS=1537
95.616302	1170281.0
104.682602	1086333.0
121.436996	1060624.0
173.475906	3542680.0
178.065308	1696091.0
179.072906	3027024.0
180.080505	11190950.0
192.305206	1014192.0
214.041901	549289920.0
215.0495	342428896.0
215.074295	11206580.0
215.085907	9904693.0
216.052704	3490173.0
250.0186	208388992.0
251.021606	3120023.0
251.987106	1097338.0
278.013885	44922472.0
296.024292	13065970.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115226
PEPMASS=296.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diclofenac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115226
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115226
SCANS=1538
68.672096	1054210.0
94.028397	1151320.0
96.437698	1113433.0
145.903305	1023367.0
173.474792	2415071.0
178.066101	1984268.0
179.035599	1359481.0
179.074295	2445693.0
180.080704	9240122.0
213.036301	1435564.0
214.042099	503844704.0
214.066696	16086190.0
214.077606	13096630.0
215.049698	305229312.0
215.074493	10324700.0
215.085907	8847906.0
216.052994	5335948.0
250.018707	197009904.0
250.065308	5114007.0
251.022293	1523109.0
278.013885	40945672.0
289.867615	1633959.0
296.024506	14071240.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115228
PEPMASS=296.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diclofenac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115228
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115228
SCANS=1539
55.227798	1010894.0
73.491501	1146439.0
90.4394	1047463.0
90.771797	1076432.0
106.578598	1008787.0
178.065308	1622221.0
179.074005	2136181.0
180.080902	8594720.0
181.045395	1018239.0
214.042206	445937216.0
215.049698	250804096.0
215.0746	7795741.0
215.085999	6884452.0
216.053497	4432981.0
250.018906	154384192.0
250.065506	3879134.0
251.023193	2114523.0
278.014008	33258020.0
296.024414	10235190.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115229
PEPMASS=296.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diclofenac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115229
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115229
SCANS=1540
51.174999	832960.0
55.9739	938374.125
68.145897	791544.875
73.397301	800104.5
78.5625	853667.625
100.762604	883665.125
112.576599	772265.3125
121.431503	833156.1875
178.067398	977043.3125
179.072906	3196844.0
180.080597	7348122.0
213.033707	920907.625
213.520798	908729.3125
214.042007	357949792.0
215.049606	208470208.0
215.074402	7009049.0
215.085693	5918144.0
216.053497	1948383.0
242.660004	927979.875
243.823303	1081025.0
250.0186	130034600.0
250.065094	3270432.0
252.674698	832639.375
260.885315	1022036.0
278.013794	26548990.0
296.024414	8489085.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115231
PEPMASS=296.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diclofenac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115231
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115231
SCANS=1541
80.7826	641668.0
107.144402	600657.125
120.4655	738269.8125
139.136398	624972.5
214.044098	7577118.0
215.049805	6984272.0
250.018707	143333104.0
250.065094	3713164.0
251.022797	1452186.0
278.013794	791443520.0
279.016815	6538347.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115233
PEPMASS=296.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diclofenac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115233
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115233
SCANS=1542
77.142899	1135920.0
77.942596	1084578.0
79.185097	1065041.0
98.290497	1214766.0
99.714302	1110512.0
125.413498	1443523.0
173.497498	3387542.0
214.044495	7499365.0
215.050201	7735584.0
227.593903	1308721.0
250.018707	132037696.0
251.022095	2244442.0
278.013702	759259392.0
278.067505	18749090.0
279.016693	11124810.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115234
PEPMASS=296.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diclofenac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115234
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115234
SCANS=1543
123.325401	986625.875
214.044098	4851446.0
215.050797	4612956.0
250.018707	111531104.0
251.0224	1938716.0
278.013794	649991808.0
279.016693	10244290.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115236
PEPMASS=296.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diclofenac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115236
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115236
SCANS=1544
79.879097	737639.1875
101.133698	695150.3125
142.618698	666841.0
146.334106	666760.0
153.990005	658365.625
159.539001	655020.8125
164.065399	691262.3125
173.500397	1768830.0
200.175797	710056.8125
214.044495	3223635.0
215.050095	3171974.0
250.018707	51955152.0
278.013702	298179392.0
279.016998	4422740.0
280.7276	889431.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115238
PEPMASS=296.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diclofenac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115238
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115238
SCANS=1545
83.912598	536752.375
214.043304	1093477.0
250.018707	18876570.0
278.013794	105394400.0
278.06781	2673534.0
279.017212	2033172.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115239
PEPMASS=296.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diclofenac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115239
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115239
SCANS=1546
62.6437	4090.850098
67.200302	3294.179932
80.743896	3364.810059
86.351601	3571.459961
94.365501	3708.030029
119.880402	4086.090088
125.512604	3611.580078
178.064697	12336.820312
179.073196	23285.599609
180.080597	80558.976562
190.065399	4345.339844
213.032593	5684.959961
213.193893	3885.110107
214.041794	2596097.0
215.049698	1753155.0
216.053101	9420.349609
250.0186	510498.90625
278.013702	54814.699219
296.02359	14520.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115241
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115241
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115241
SCANS=1547
55.0541	23895220.0
65.5429	5138731.0
69.069901	8180755.0
70.064796	54328920.0
91.054199	9323959.0
95.085297	11041820.0
98.0961	2008550016.0
98.104103	182564992.0
98.107597	67306592.0
101.902298	4383568.0
102.310204	4615603.0
105.070198	6222509.0
107.0494	5004550.0
117.070396	10071180.0
119.845398	4535398.0
138.511093	4833723.0
156.803604	4718802.0
284.236908	29967100.0
302.248413	729076416.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115243
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115243
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115243
SCANS=1548
50.043201	3550512.0
51.1656	3783330.0
55.054001	25394500.0
55.057499	6746122.0
57.316502	3948047.0
63.7155	3918954.0
64.178802	3788047.0
69.07	6176911.0
70.064796	40318620.0
78.581299	3739263.0
91.054497	10035960.0
95.085701	7544654.0
96.0811	5272681.0
98.0961	1792916992.0
98.104103	167143696.0
98.107597	61844128.0
110.297897	3942432.0
117.069603	12153730.0
150.837997	3844576.0
192.723404	5016824.0
197.121597	3833148.0
199.147797	4255889.0
199.925705	3936583.0
284.237213	25627330.0
302.248413	761135808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115244
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115244
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115244
SCANS=1549
55.0541	20595970.0
55.0574	8135580.0
64.685204	4330814.0
69.069702	10262770.0
69.073502	4931489.0
70.064903	41980280.0
81.07	7976080.0
88.722397	3936498.0
91.054497	9900224.0
95.085602	6740440.0
96.080902	7741269.0
98.096199	1758819968.0
98.104103	171586208.0
98.107697	59913440.0
107.454697	4107534.0
111.796097	4071935.0
117.070297	8059164.0
136.369598	4560478.0
137.397507	4530886.0
207.320908	4197168.0
246.448196	5777855.0
282.698608	4272028.0
284.237396	28615310.0
302.248505	675772416.0
311.173309	4125554.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115246
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115246
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115246
SCANS=1550
55.0541	18974660.0
69.069801	8695737.0
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71.0625	4270562.0
81.070297	5928807.0
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91.053802	13528810.0
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98.107597	64402792.0
107.806702	4269233.0
117.069603	11773120.0
161.567398	4477177.0
173.473694	8990359.0
245.8629	4269407.0
284.237793	29138270.0
302.248413	808565888.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115248
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115248
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115248
SCANS=1551
53.912399	4484212.0
54.387501	4178179.0
55.054001	19816950.0
68.093201	4559332.0
69.069603	12379410.0
70.064796	46543900.0
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81.069901	5107781.0
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113.223	4404662.0
117.069801	7402634.0
124.149696	4910154.0
134.257507	4934372.0
172.9646	5371752.0
193.329803	4459144.0
284.23761	22604520.0
302.248413	625193920.0
303.251312	14175310.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115249
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115249
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115249
SCANS=1552
96.081299	4185797.0
98.0961	745228608.0
98.104103	67194392.0
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146.241196	4793533.0
201.722198	3980045.0
203.064697	4473129.0
224.006805	4217154.0
284.237488	145088496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115251
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115251
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115251
SCANS=1553
80.344704	4317734.0
85.458504	4344979.0
96.0812	5630041.0
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98.104103	78423360.0
98.107697	25904980.0
102.292503	4508201.0
173.5	10725270.0
284.237915	161660896.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115253
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115253
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115253
SCANS=1554
98.0961	727857216.0
98.104103	69250552.0
98.107597	24540010.0
103.572601	4204443.0
150.380402	3880937.0
173.475998	8729898.0
284.237701	164660704.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115255
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115255
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115255
SCANS=1555
98.096199	642332032.0
98.104103	61121160.0
98.107597	20073940.0
99.099403	3899612.0
107.741302	3511605.0
129.604294	3227464.0
139.723007	4029680.0
173.498398	8836387.0
202.112793	4414111.0
217.183899	3593992.0
257.237305	4521170.0
284.237915	126540896.0
291.325287	4291998.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115256
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115256
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115256
SCANS=1556
89.080101	4033002.0
96.080597	3914736.0
98.0961	664927424.0
98.104103	60144560.0
98.107597	21608940.0
155.192703	3276036.0
165.453598	3722342.0
173.4767	14280230.0
174.727203	4443323.0
191.135696	4154862.0
272.946808	3563894.0
284.23761	121536496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115258
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115258
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115258
SCANS=1557
53.928398	1518894.0
55.0541	9133598.0
62.087799	1675274.0
69.069901	4142775.0
70.064903	23137850.0
74.911903	1753884.0
76.845802	1654831.0
81.069702	2311266.0
86.945503	1447455.0
91.054001	5326609.0
95.085403	4418024.0
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98.096199	925017280.0
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105.069397	2329063.0
108.369698	1909241.0
109.246498	1598131.0
117.069603	4870368.0
248.481903	1605919.0
284.238495	3608736.0
302.248413	23692010.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115260
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115260
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115260
SCANS=1558
53.293701	1756787.0
55.0541	8287756.0
68.0299	1633856.0
69.069702	3813305.0
70.064903	18608320.0
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91.0541	5504917.0
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117.07	5479828.0
162.413498	1721720.0
173.496704	3366874.0
226.125107	1710647.0
259.104614	1460346.0
284.235901	3126688.0
302.248413	26589490.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115262
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115262
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115262
SCANS=1559
52.382301	2145222.0
52.385101	2077526.0
55.054001	11112700.0
69.069603	3695819.0
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96.0802	3565878.0
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98.0961	894133312.0
98.220001	3250600.0
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108.362198	2212953.0
117.069603	5407772.0
244.031494	2022720.0
284.238312	3540027.0
302.248291	31652350.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115263
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115263
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115263
SCANS=1560
55.0541	8989591.0
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69.069603	3229896.0
70.064796	20283160.0
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113.032898	1444708.0
116.122398	1734564.0
117.069603	4324501.0
147.618393	1462300.0
162.1297	1641904.0
169.879395	1688149.0
173.521301	1719245.0
284.23761	3246086.0
302.248199	21374750.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115265
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115265
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115265
SCANS=1561
55.0541	9521840.0
58.065399	1581873.0
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117.069801	5834625.0
124.333298	1553257.0
126.668297	1437383.0
131.0858	1919471.0
200.365799	1687754.0
284.237305	3219469.0
302.248199	24442550.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115267
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115267
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115267
SCANS=1562
81.148499	1561105.0
87.162201	1478036.0
93.857903	1967210.0
96.080002	1946625.0
97.966202	2266808.0
98.0961	418575712.0
251.581497	1632913.0
284.237701	64023160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115269
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115269
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115269
SCANS=1563
81.522301	1626273.0
85.180199	1602342.0
86.194199	1543163.0
87.235397	1816129.0
98.0961	339268416.0
111.020897	1645411.0
114.189903	1637741.0
135.724197	1680928.0
185.960999	1870705.0
250.216995	1978586.0
284.23761	55335420.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115271
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115271
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115271
SCANS=1564
98.0961	381083712.0
114.907501	1845833.0
284.237701	58622300.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115273
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115273
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115273
SCANS=1565
78.055298	1455787.0
95.327797	1508945.0
96.080597	2376387.0
97.967499	1941666.0
98.0961	419627104.0
98.228996	1734909.0
103.204102	1546671.0
173.516098	2384209.0
284.237793	62707792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115275
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trihexyphenidyl - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115275
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115275
SCANS=1566
94.044701	1337756.0
96.080704	3420757.0
98.096199	416254112.0
141.175705	1490093.0
215.058594	1409334.0
238.626602	1457066.0
284.237701	63906480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115276
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115276
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115276
SCANS=1567
57.122002	3306440.0
58.064999	5011626.0
61.6819	3891273.0
64.583199	3325201.0
86.0597	13594100.0
98.0961	34649640.0
140.106796	47501912.0
142.122406	67771928.0
152.061905	98275424.0
165.069794	107318400.0
166.077606	42658480.0
167.085297	1081888000.0
167.102493	51863008.0
167.110001	32427720.0
169.065201	5852870.0
173.475906	8919151.0
308.201294	1095942016.0
309.205505	5296559.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115278
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115278
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115278
SCANS=1568
55.845901	2581885.0
57.057499	3322229.0
57.4417	2701854.0
61.806999	2774920.0
61.9035	2802038.0
64.784599	2876979.0
66.311897	3572828.0
70.065399	3162510.0
77.240097	3102655.0
77.437698	3495032.0
79.698097	2874568.0
82.0653	4371039.0
86.0597	13343460.0
89.589401	3155376.0
93.069901	5810343.0
98.0961	36462580.0
98.680603	3031460.0
126.091301	4412681.0
140.106705	43272048.0
142.122406	78540680.0
152.061798	85880480.0
152.076599	5529648.0
165.069794	100263296.0
166.077606	37168992.0
167.085297	942434816.0
167.102493	44171200.0
167.109894	29318370.0
169.064102	3914362.0
170.591095	3056201.0
180.616196	3045324.0
223.649506	3191196.0
248.699905	3749167.0
258.102692	3128148.0
308.201202	1125918976.0
309.204895	9842813.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115280
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115280
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115280
SCANS=1569
57.057301	3657452.0
58.065201	4143329.0
82.065002	4444914.0
86.0597	12202920.0
86.993301	3635214.0
98.0961	27886070.0
106.122704	3490677.0
139.980698	3229046.0
140.106796	43030520.0
142.122498	70932112.0
152.061996	77397392.0
162.607193	3244264.0
165.069794	91595504.0
166.077805	31991050.0
167.085495	909664000.0
167.102707	42182200.0
167.110107	27242640.0
168.089096	11324500.0
173.473907	7929471.0
186.550003	3583325.0
286.841309	3663417.0
301.500092	3745185.0
308.201508	1128296960.0
309.205994	11098820.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115282
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115282
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115282
SCANS=1570
57.057201	5123777.0
62.389801	3517899.0
63.0644	2962490.0
63.4048	3251039.0
79.2957	3497281.0
82.065102	7899789.0
86.059898	8805329.0
89.636497	3032689.0
93.069603	3843792.0
93.261597	3341207.0
98.096199	31789250.0
124.112099	4513685.0
126.091698	4008040.0
140.106796	48548640.0
142.122498	64442500.0
152.061996	83666944.0
165.069901	82392416.0
166.077805	35603360.0
167.085495	949982272.0
167.102707	43824888.0
167.110306	29205850.0
168.089706	6645089.0
173.476303	12002720.0
178.291794	2903442.0
210.842407	3106797.0
308.201599	1038524992.0
309.204712	8757784.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115284
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115284
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115284
SCANS=1571
57.0574	7153043.0
58.065201	3084124.0
73.051003	2835703.0
86.059799	10597360.0
98.096199	30674260.0
126.090897	4332328.0
127.164803	3058154.0
140.106796	38608640.0
142.122498	64929328.0
152.061996	74129136.0
152.077194	4257228.0
165.069901	91162896.0
166.077896	31080210.0
167.085495	929759680.0
167.102707	44781872.0
167.109894	25893450.0
168.089401	9769923.0
169.064407	3524528.0
173.501404	6917063.0
308.201599	1122994048.0
309.204712	33807480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115285
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115285
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115285
SCANS=1572
85.891098	2930842.0
87.773804	2763769.0
98.096199	11057580.0
114.147598	3090120.0
140.106705	59308760.0
140.449799	3153988.0
142.122299	5280984.0
152.061798	14282010.0
165.070007	27162820.0
166.078796	7473076.0
167.085403	1217409024.0
167.1026	55320192.0
167.110001	36762540.0
223.149002	3556647.0
227.244598	3354900.0
308.201385	742878976.0
309.205688	7325907.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115288
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115288
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115288
SCANS=1573
82.692703	3121776.0
98.096397	6899349.0
99.880302	3785238.0
100.243698	4004645.0
106.408997	3482549.0
140.106705	56734440.0
140.410294	3140221.0
147.869904	3348535.0
152.061996	9233836.0
165.070206	26028870.0
166.077698	4061871.0
167.085403	1114678016.0
167.1026	49827720.0
167.110107	34354920.0
168.089096	15034960.0
308.201508	705918976.0
309.20459	32461480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115289
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115289
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115289
SCANS=1574
90.6185	3111309.0
98.096397	6914697.0
114.342598	3055382.0
126.796402	2925741.0
140.106796	52619392.0
142.122498	3285735.0
146.120499	3465673.0
152.062103	12051670.0
165.070007	24786090.0
166.078094	3945656.0
167.085403	1013518976.0
167.1026	44119640.0
167.110107	32315750.0
168.088806	4780137.0
173.474396	6541036.0
173.785599	3082248.0
308.201508	606331584.0
309.20459	10756300.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115291
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115291
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115291
SCANS=1575
98.096397	7438746.0
140.106705	54424700.0
142.123596	4963107.0
152.061707	11080870.0
159.165894	2807236.0
163.744202	3154355.0
165.070007	23224530.0
166.078995	4787271.0
167.085403	1038115968.0
167.102707	49865580.0
167.110107	31915710.0
168.088593	15460870.0
225.496201	3077801.0
308.201508	618900480.0
309.204407	34440888.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115293
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115293
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115293
SCANS=1576
98.096199	10709970.0
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140.106796	49205380.0
152.061905	13062670.0
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167.102707	47681440.0
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168.089905	4048537.0
173.498199	5732495.0
180.705597	2372694.0
308.201691	607934784.0
309.205811	8653472.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115294
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115294
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115294
SCANS=1577
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179.059692	114868.296875
202.076294	762.619995
307.49231	445006.40625
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308.199005	37142220.0
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308.930695	308103.5
309.202698	165203.296875
309.679901	67403.796875
309.717499	81871.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115296
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115296
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115296
SCANS=1578
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307.604309	60526.808594
308.201385	40197448.0
308.929108	373965.90625
309.205688	173116.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115298
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115298
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115298
SCANS=1579
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308.200806	44708320.0
308.87851	166306.59375
308.922394	561877.625
309.2034	265360.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115301
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115301
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115301
SCANS=1580
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308.200592	36959680.0
308.87851	154212.5
308.923798	440075.90625
309.204407	157614.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115303
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115303
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115303
SCANS=1581
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169.064499	512384.09375
179.060196	167557.203125
307.412292	56015.121094
307.459106	108986.703125
307.506805	257149.296875
308.200714	29369260.0
308.860199	89344.992188
308.924103	346337.59375
309.20401	191501.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115305
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115305
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115305
SCANS=1582
91.054199	100503.601562
93.069504	170540.796875
98.096199	1909955.0
115.054604	109072.101562
124.111801	478851.3125
140.106705	8277194.0
142.122498	505962.59375
152.061905	1990666.0
152.074997	144427.40625
165.069901	4196153.0
166.077896	1072346.0
166.482605	138750.59375
166.499496	172040.296875
166.755798	66778.789062
166.797394	620166.625
166.812393	103087.703125
166.827606	134525.40625
166.862793	86567.640625
166.891693	72658.851562
167.085205	165696192.0
167.334305	129523.296875
167.352402	102254.796875
167.384293	715152.375
167.6745	172419.796875
167.690094	158316.296875
169.064606	165880.40625
182.201706	72917.15625
188.685196	75648.28125
272.621887	75714.84375
306.69281	205606.59375
306.734192	157758.40625
307.193115	208104.59375
307.369202	90899.828125
307.479706	655665.625
307.517395	104954.703125
307.556091	176881.09375
308.200714	244323200.0
308.827301	121230.296875
308.874207	121070.203125
308.9505	781956.1875
309.203796	2649630.0
309.677612	171775.40625
309.719391	173007.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115306
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115306
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115306
SCANS=1583
91.054604	72427.773438
93.069901	158816.90625
98.096397	1624753.0
106.526299	66616.898438
115.054497	87368.46875
124.112198	283336.6875
134.139206	63500.929688
139.888794	79180.382812
140.106903	6571786.0
142.122604	525440.625
152.062195	1679132.0
165.070099	3259209.0
165.359695	57154.789062
166.077805	866924.0
166.486603	108628.101562
166.759995	166139.0
166.775894	72468.117188
166.801605	1747753.0
166.819	216004.59375
166.832397	233716.90625
166.848206	99999.757812
166.861603	117915.703125
167.085403	139202000.0
167.279404	56291.851562
167.316696	88505.9375
167.331406	238615.09375
167.360901	879627.0
167.379303	1026368.0
167.401794	196573.59375
167.675095	69895.523438
167.689194	115649.296875
169.065399	88533.632812
173.514893	63534.078125
306.695709	177212.5
306.739288	126213.601562
307.192505	256411.203125
307.385315	198595.203125
307.490112	2100249.0
307.5336	228435.40625
307.566498	301750.09375
307.606903	114649.898438
307.642792	80489.28125
308.200592	223734400.0
308.780609	83082.226562
308.816711	289788.90625
308.891113	1014436.0
308.937286	1165944.0
308.993011	265435.59375
309.037598	76212.34375
309.20401	2434957.0
309.716888	196877.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115308
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115308
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115308
SCANS=1584
93.069801	142250.59375
98.096298	1262594.0
124.1119	271679.09375
140.106796	5652402.0
142.122406	308249.8125
152.061996	1313562.0
152.131699	67324.859375
165.070099	2278173.0
166.078003	577628.375
166.752899	58566.429688
166.769394	143284.40625
166.799698	517431.59375
166.820496	142192.5
166.837296	88518.59375
166.853104	73404.273438
166.890594	64792.761719
167.085297	110460704.0
167.325607	122520.5
167.343994	109633.703125
167.360703	141855.203125
167.382202	454790.8125
167.397995	157252.0
307.194611	178488.90625
307.366699	84033.296875
307.405914	183680.09375
307.485901	551393.125
307.532501	192460.796875
307.578796	68535.398438
307.621307	74032.59375
308.200592	155230400.0
308.804108	114401.796875
308.850311	88175.132812
308.89151	89436.226562
308.944611	470679.3125
308.983887	144513.203125
309.061005	56703.820312
309.203888	2055185.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115309
PEPMASS=308.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzatropine methanesulfonate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]
INCHI=InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
INCHIAUX=CPFJLLXFNPCTDW-BWSPSPBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115309
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115309
SCANS=1585
93.069298	52614.980469
98.096397	737540.6875
124.111702	135438.0
140.106903	2933356.0
142.122803	145679.5
152.062103	615497.625
165.070099	1245619.0
166.078094	334521.3125
166.496307	76297.453125
166.787796	64582.269531
166.801697	463005.40625
166.817307	201307.09375
167.085403	60616672.0
167.362	361327.0
167.377502	135542.59375
167.389206	88533.773438
167.4048	51229.679688
167.677902	84691.117188
167.691299	46389.980469
232.5746	52019.699219
306.723907	77248.632812
307.192993	83233.09375
307.489685	350270.0
307.529205	160176.59375
308.200806	66161000.0
308.861206	61297.109375
308.894104	272502.1875
308.930511	96658.226562
308.960205	74946.179688
309.204102	1138081.0
309.683594	89033.460938
309.719391	58713.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115311
PEPMASS=319.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorpromazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115311
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115311
SCANS=1586
58.061199	10764650.0
58.064899	275065792.0
58.0686	50355432.0
58.0704	9715937.0
61.819401	2642168.0
68.092598	2397706.0
71.704102	2563524.0
86.0961	402601984.0
86.102699	43328712.0
86.105797	14545850.0
87.0998	3464707.0
126.886497	2725206.0
173.477402	5096661.0
198.039001	2527065.0
206.095795	2638485.0
211.044907	8837432.0
213.0354	3399567.0
214.041901	29289910.0
233.006699	8613177.0
238.0681	4511863.0
239.076706	25082510.0
246.014008	43880540.0
274.044891	12606460.0
319.103699	384193888.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115313
PEPMASS=319.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorpromazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115313
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115313
SCANS=1587
51.813702	2799755.0
57.891602	2382858.0
58.064899	258049200.0
58.068501	47642960.0
58.0704	9557141.0
59.9935	2649985.0
69.783798	2738910.0
72.066803	2578656.0
73.667198	2574659.0
81.922302	2618217.0
86.096001	370043808.0
86.1026	40549860.0
86.105698	12961650.0
122.375099	2970613.0
198.036407	4284690.0
211.045197	13453740.0
213.034195	2746568.0
214.041794	38111180.0
233.007294	5580841.0
239.076202	19811650.0
246.013596	35240000.0
274.044891	9883076.0
274.724487	2882312.0
319.103607	432720800.0
320.106689	9181145.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115314
PEPMASS=319.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorpromazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115314
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115314
SCANS=1588
58.061401	9782676.0
58.064899	271677088.0
58.0686	52396160.0
58.070499	9357577.0
71.073196	3266070.0
86.0961	377580608.0
86.102699	41300780.0
86.105797	14294070.0
107.204002	2616393.0
211.045395	7675392.0
213.035202	4514721.0
214.042007	32754370.0
233.006393	7843261.0
238.070694	3535245.0
239.076508	27026070.0
241.0672	3447475.0
246.014297	44005020.0
274.045593	10627030.0
319.103912	406386816.0
320.106995	2996416.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115315
PEPMASS=319.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorpromazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115315
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115315
SCANS=1589
53.836498	2223082.0
58.061401	9431442.0
58.064999	285520384.0
58.0686	53457952.0
58.070499	12451240.0
71.073196	2566548.0
74.932098	2452215.0
86.0961	406316512.0
86.102798	46407720.0
86.105904	13735420.0
173.472305	5366659.0
211.045197	10687180.0
213.034805	4620486.0
214.042206	34157420.0
233.008194	5717981.0
238.069199	4732061.0
239.076599	25641210.0
246.014008	45687992.0
262.339203	2455153.0
274.04541	12449880.0
319.104004	410213312.0
320.107391	5303321.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115316
PEPMASS=319.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorpromazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115316
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115316
SCANS=1590
57.1437	2530750.0
58.061401	8991985.0
58.064899	257524704.0
58.0686	49470500.0
58.070499	9951251.0
82.556702	2308806.0
86.0961	363812416.0
86.102699	42033112.0
86.105797	13112000.0
87.099602	3328211.0
90.2817	2401815.0
123.316597	2363782.0
173.497803	7675149.0
198.039505	3546776.0
206.096893	2826189.0
211.044998	10189900.0
213.035202	3355852.0
214.041794	30951140.0
224.053604	2747504.0
233.0065	7303499.0
238.068893	2423754.0
239.076508	23430910.0
246.013794	38034020.0
274.045593	10863540.0
312.908203	2374932.0
319.103699	415672288.0
320.110199	3693824.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115318
PEPMASS=319.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorpromazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115318
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115318
SCANS=1591
130.9608	2410358.0
153.494293	2355074.0
176.446304	2489951.0
239.076797	14545360.0
246.014206	22815890.0
274.04541	49377060.0
277.151398	2336157.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115319
PEPMASS=319.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorpromazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115319
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115319
SCANS=1592
87.068001	2371991.0
101.664101	2729066.0
173.472107	3941168.0
202.994507	3312714.0
239.076599	22340010.0
242.666702	2670923.0
246.014206	19329710.0
274.04541	55472120.0
322.116791	2933643.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115321
PEPMASS=319.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorpromazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115321
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115321
SCANS=1593
90.166397	3456936.0
210.144394	2912506.0
224.986496	2698675.0
239.076294	23718090.0
246.013901	17158520.0
274.04541	49653100.0
328.530701	2925397.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115323
PEPMASS=319.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorpromazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115323
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115323
SCANS=1594
108.9869	2331272.0
154.840393	2366617.0
157.965103	2176526.0
159.232101	2184812.0
173.473495	8481101.0
192.195404	2271228.0
204.998596	2454765.0
239.076599	14926420.0
246.014297	19200020.0
274.04541	43006780.0
313.01181	2622151.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115324
PEPMASS=319.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorpromazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115324
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115324
SCANS=1595
125.096397	2236418.0
183.025208	1994147.0
239.076706	13705560.0
246.014099	11706650.0
274.045685	35787420.0
327.828094	2801905.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115326
PEPMASS=319.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorpromazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115326
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115326
SCANS=1596
56.049301	214437.703125
57.057301	33748.808594
57.941299	44324.351562
57.945	76303.132812
57.9925	41240.230469
57.995499	24682.960938
57.997299	52139.03125
58.000401	189985.796875
58.003601	182626.296875
58.007301	937426.625
58.0116	270548.5
58.015999	183720.09375
58.02	95064.273438
58.023602	69688.8125
58.027401	30223.730469
58.0648	46657260.0
58.069901	1490205.0
58.093102	72414.117188
58.103699	61166.859375
58.1082	41904.398438
58.111599	93267.203125
58.115799	184539.203125
58.120201	387838.8125
58.1245	848940.8125
58.127701	294083.8125
58.131199	118527.398438
58.136101	34538.941406
58.139198	44650.539062
58.185398	45988.609375
58.188999	73917.632812
59.068199	55137.730469
70.064697	30109.289062
71.072601	337474.1875
71.080002	20973.75
72.080498	36058.539062
81.9841	20404.380859
84.080399	66624.898438
85.873299	45715.570312
85.8797	90527.226562
85.887001	23918.339844
85.959801	23983.609375
85.965599	31596.470703
85.974602	52084.269531
85.979698	187077.703125
85.985497	181719.59375
85.992302	908763.625
85.999901	260379.796875
86.007698	184171.796875
86.015099	74003.609375
86.0224	56269.269531
86.096001	55889100.0
86.105499	1467235.0
86.166603	56549.96875
86.174301	45543.949219
86.180702	113471.796875
86.188202	201214.796875
86.195999	414874.3125
86.203903	788502.875
86.209602	299444.59375
86.215897	115266.296875
86.230202	53503.558594
86.309196	33146.078125
86.313797	64994.03125
86.320396	78421.539062
87.099503	71916.460938
106.065201	49999.539062
106.345901	19781.359375
112.873199	20472.580078
115.3778	22278.349609
117.069397	134386.796875
130.064606	28348.470703
165.916595	25442.880859
167.072906	26492.759766
184.035797	26614.210938
198.036896	163282.59375
199.046097	21645.380859
201.0336	22078.160156
202.077698	736.25
206.096695	140408.5
210.037399	79539.90625
211.045197	550656.375
213.033707	152099.5
214.041901	1570758.0
224.053497	64553.871094
233.005997	289364.90625
238.068405	133438.90625
239.076401	910355.3125
240.0578	62527.46875
241.065598	80774.59375
246.014099	1324782.0
274.045593	299920.8125
318.360992	37944.539062
319.103302	4377192.0
319.818512	23894.039062
320.105011	35227.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115327
PEPMASS=319.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorpromazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115327
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115327
SCANS=1597
56.049301	212029.296875
57.057301	37687.890625
57.944698	70134.882812
58.001301	60597.121094
58.003399	39773.699219
58.009899	100871.5
58.012299	117477.5
58.014702	98623.242188
58.019402	48011.019531
58.064899	49144920.0
58.068298	1739452.0
58.114201	78610.226562
58.1166	85791.671875
58.118999	95955.703125
58.1213	80942.21875
58.125702	51072.761719
58.129902	94530.382812
58.185501	64427.488281
58.188801	59051.410156
59.068298	63717.46875
71.072701	364787.40625
71.0774	31220.859375
72.080597	30471.619141
84.080704	41058.519531
85.879601	79955.84375
85.981102	49614.261719
85.9851	45717.789062
85.989098	57372.800781
85.996803	112151.0
86.001099	116568.101562
86.0056	106283.0
86.0961	60718840.0
86.185303	51200.308594
86.189499	99437.882812
86.193802	105123.5
86.198097	77116.226562
86.205803	51997.640625
86.213097	82586.882812
86.313904	57451.21875
86.320198	82652.546875
87.099701	72176.132812
106.065399	53188.070312
117.012398	29803.230469
117.069603	165116.5
130.064499	31086.929688
149.940994	33082.25
157.338196	30575.029297
172.686493	30170.160156
198.037598	150079.0
206.096298	118052.703125
210.037506	95765.546875
211.045197	544165.625
213.034103	174585.90625
214.042007	1630450.0
224.053406	83676.640625
233.006393	256776.90625
238.068604	152261.90625
239.076706	878243.875
240.058197	61597.511719
241.065308	121962.601562
243.866806	37244.46875
246.014404	1403106.0
274.045898	329556.8125
319.103699	5484158.0
320.106293	41866.421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115329
PEPMASS=319.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorpromazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115329
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115329
SCANS=1598
56.049198	254944.5
57.944599	50092.308594
58.000301	111666.5
58.0037	321027.3125
58.007599	1187792.0
58.012798	47222.320312
58.0173	43825.480469
58.0205	54874.019531
58.029301	43948.648438
58.0648	48243512.0
58.069801	1636530.0
58.102402	52567.75
58.110699	72434.453125
58.114799	32524.849609
58.118801	177478.59375
58.124001	1389723.0
58.127701	172741.296875
58.131401	57962.070312
58.182999	34181.140625
58.188499	46717.449219
59.068001	42820.378906
69.8526	30733.359375
71.072601	405051.3125
72.080498	31456.730469
84.080597	63608.75
85.879204	58999.320312
85.8899	25957.369141
85.973297	31973.660156
85.979401	131808.0
85.985802	363554.8125
85.992798	1156226.0
86.002296	60110.800781
86.010002	60855.5
86.0159	44957.320312
86.020599	42247.21875
86.0317	33883.269531
86.096001	59796968.0
86.105499	1648012.0
86.1577	44832.730469
86.164001	43773.550781
86.178703	90235.890625
86.185997	28972.710938
86.193802	211867.203125
86.203003	1348872.0
86.209801	155111.5
86.226402	40178.050781
87.099197	78952.882812
106.064697	84284.382812
117.069199	117579.203125
130.065094	38295.710938
134.020004	28828.939453
173.497696	65689.546875
191.410797	31240.970703
198.037094	156088.203125
201.033997	44707.21875
206.096497	128704.5
210.036697	64734.898438
211.045105	550347.8125
213.033905	146904.703125
214.041702	1574081.0
224.052307	66825.296875
233.005707	281916.3125
238.067993	127393.398438
239.076202	904835.5
240.057297	45448.339844
241.065201	78784.96875
246.013901	1317229.0
274.045288	253668.703125
319.103088	5010612.0
319.867188	57745.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115331
PEPMASS=319.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorpromazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115331
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115331
SCANS=1599
56.049301	201168.796875
57.941898	83099.898438
57.996601	56484.828125
58.000599	193514.0
58.007301	944131.625
58.011398	123301.101562
58.0158	104748.398438
58.020699	72890.578125
58.024899	47554.019531
58.0331	69850.210938
58.064899	43378820.0
58.068298	1441630.0
58.069801	1311651.0
58.0984	40036.621094
58.103199	38507.789062
58.106998	50654.441406
58.111301	96571.171875
58.1161	143452.90625
58.120201	160591.0
58.124599	936505.375
58.131401	101948.296875
58.135399	47052.121094
58.188202	80229.429688
59.068401	39154.191406
64.914398	30778.210938
71.072601	364837.1875
75.9674	32392.980469
84.080704	60766.230469
85.8741	105242.398438
85.955902	36207.988281
85.972702	60902.539062
85.980301	211765.09375
85.992203	973501.125
85.999702	137614.296875
86.007301	98915.242188
86.015602	73368.640625
86.024399	38329.050781
86.039001	65550.507812
86.0961	56606152.0
86.165298	37405.820312
86.171898	57831.0
86.1819	66556.132812
86.188797	154766.703125
86.196198	194986.796875
86.204002	944995.375
86.209198	124630.0
86.216301	102195.296875
86.223801	30738.769531
86.313202	60231.609375
86.319	111578.796875
87.099602	88947.320312
105.511803	29941.449219
106.065102	88350.859375
117.069603	129609.703125
130.065002	40557.070312
147.414001	26550.839844
182.990601	30193.289062
198.036804	126495.5
206.096207	123714.101562
206.3591	28821.550781
210.037201	65637.273438
211.045197	503978.5
213.034393	144396.296875
214.041901	1421157.0
215.049103	34979.050781
216.746307	29439.539062
224.053497	84920.953125
233.005997	240212.59375
238.068497	116752.398438
239.076401	898267.375
240.057999	45958.449219
241.065308	93222.351562
246.014099	1322454.0
274.04599	303535.40625
274.976013	31650.0
302.424713	28912.439453
318.361389	33071.769531
319.103485	5496622.0
319.869904	44986.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115333
PEPMASS=319.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorpromazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115333
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115333
SCANS=1600
56.049301	191191.796875
56.811699	23511.990234
57.041801	25635.529297
57.949001	29538.990234
57.996799	34687.039062
58.001202	89878.078125
58.007198	932261.1875
58.015701	60840.78125
58.023701	44753.679688
58.028702	32974.421875
58.034599	55039.398438
58.064899	37396580.0
58.068298	1288661.0
58.096699	60228.269531
58.1026	32781.371094
58.110901	45891.179688
58.113098	30684.650391
58.120701	66750.796875
58.1245	885895.8125
59.068199	50465.878906
71.072701	215852.796875
83.532402	28652.439453
84.080498	50127.570312
85.972702	54395.109375
85.9813	94699.15625
85.992104	956826.125
86.0075	44937.570312
86.016197	34442.199219
86.021896	42067.28125
86.0961	47592940.0
86.153603	63220.121094
86.1688	34371.671875
86.179298	35976.660156
86.182602	47679.351562
86.187202	31041.730469
86.191498	48790.019531
86.196999	89474.390625
86.203796	900308.375
86.209297	113037.5
86.226097	45489.71875
86.319504	38780.449219
87.099701	77302.382812
97.8657	28218.380859
106.065498	69119.773438
117.069603	98672.78125
118.527397	24263.300781
121.8554	26506.490234
131.887299	26875.460938
173.497696	41002.910156
182.476196	25051.220703
198.037598	122435.0
201.035797	27322.060547
206.096405	116723.5
210.037598	59015.019531
211.045197	443518.90625
213.033798	119498.898438
214.041901	1295056.0
217.412292	30890.490234
223.519699	25700.25
224.052994	54459.898438
233.006302	241501.296875
238.068405	105129.203125
239.076599	684305.3125
240.058594	37715.269531
241.065598	58741.878906
246.014206	1161966.0
252.155197	25482.089844
258.474213	27737.740234
274.045502	234010.0
301.299103	27000.929688
318.359192	37450.75
319.103607	4538586.0
319.86969	39687.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115334
PEPMASS=319.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorpromazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115334
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115334
SCANS=1601
125.888397	40303.480469
128.433502	41406.289062
233.006897	102215.5
238.068695	445087.09375
238.566406	48638.929688
238.590897	44392.128906
239.076294	6960087.0
239.574203	69674.148438
241.065308	318184.0
245.483307	38042.730469
245.510193	47926.390625
246.014008	7113382.0
246.532806	69240.203125
248.030807	67259.890625
273.419708	79100.882812
273.452698	70807.632812
274.045288	14458460.0
274.65799	145766.203125
304.081604	87340.507812
319.103302	1554330.0
320.106415	3897303.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115336
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115336
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115336
SCANS=1602
51.023399	369649.3125
51.227901	347178.3125
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90.653503	383068.6875
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118.064903	1232373.0
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240.138596	1491831.0
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286.127014	807890.0
327.367096	408018.3125
357.127686	197699600.0
358.13031	9946923.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115337
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115337
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115337
SCANS=1603
79.054001	1953674.0
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136.106903	1061865.0
173.474594	1715277.0
200.479401	620622.0
240.139603	1475861.0
241.146896	915805.3125
286.127502	1406997.0
357.127502	204586800.0
358.130707	8658704.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115338
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115338
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115338
SCANS=1604
64.363998	888498.6875
79.054001	1151229.0
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104.0494	874895.8125
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118.0653	1429174.0
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120.080597	4709093.0
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135.103806	38133448.0
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209.279999	899200.1875
240.138596	1108720.0
241.145798	2245920.0
242.258896	835790.8125
291.233704	954367.0
357.127686	238553200.0
358.130188	5000869.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115340
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115340
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115340
SCANS=1605
64.862503	723672.5
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101.466103	801609.625
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235.813904	716609.3125
240.138107	1746527.0
357.127808	174271696.0
358.129913	6636758.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115342
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115342
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115342
SCANS=1606
54.3549	462652.5
70.6353	460140.3125
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286.128296	683072.625
323.226593	484700.59375
357.127808	80314600.0
358.130096	3607225.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115343
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115343
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115343
SCANS=1607
104.050201	60586.421875
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223.136398	59688.769531
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240.138596	2529952.0
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253.146698	120088.101562
280.135712	35215.480469
281.143494	46608.890625
286.126892	1970545.0
286.164703	65337.648438
288.9216	27737.929688
314.121887	1091132.0
339.119202	45932.171875
342.108002	28705.25
355.172913	37481.0
357.127991	121541696.0
358.130707	10070760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115345
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115345
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115345
SCANS=1608
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314.121887	3963976.0
357.127991	208275200.0
358.131012	21194370.0
358.1828	644731.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115347
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115347
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115347
SCANS=1609
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357.127991	143580400.0
358.131104	8931004.0
364.706696	1146424.0
367.480194	1106307.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115348
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115348
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115348
SCANS=1610
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357.128113	80285424.0
357.17981	2890317.0
358.131409	3931125.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115350
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115350
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115350
SCANS=1611
118.064697	1907452.0
118.875999	350901.1875
119.072601	8976357.0
119.083099	1077711.0
120.080498	1464254.0
120.089104	439830.8125
121.088799	477083.5
121.929199	345081.09375
134.096207	70790968.0
134.108994	6536829.0
134.114594	2372839.0
134.179993	411803.0
135.103699	4669913.0
142.0867	407770.8125
142.154007	379822.40625
154.584595	433411.3125
173.499496	1072170.0
225.095505	528593.8125
240.139099	3977162.0
241.146194	3641908.0
286.126892	2317389.0
288.518188	476822.6875
314.122314	1755706.0
314.633698	504094.90625
328.367798	552120.375
357.127991	64886600.0
358.130798	3519489.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115352
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115352
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115352
SCANS=1612
54.096802	6951.600098
62.041401	7022.209961
79.053902	37213.28125
91.531799	6025.910156
93.0569	16688.240234
95.048897	9675.849609
104.049301	14711.660156
106.064796	91512.9375
107.072502	37749.949219
108.080299	9852.25
118.064796	32632.419922
118.903999	22238.080078
119.072601	1046182.0
119.246597	17900.810547
120.080399	125346.0
121.088203	59375.808594
124.075401	46416.988281
133.673401	15671.05957
133.877899	11659.389648
133.881393	11311.080078
133.894608	93046.421875
133.901398	16830.359375
134.0961	4522447.0
134.292694	16775.609375
134.304703	77838.59375
134.521301	9646.660156
134.899902	15572.209961
135.103897	679896.1875
135.303497	7934.810059
135.314102	12888.650391
240.138504	9991.950195
357.127594	301480.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115354
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115354
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115354
SCANS=1613
63.6241	6756.810059
79.053802	42384.25
93.056999	29158.320312
104.048897	12614.169922
106.058098	10344.980469
106.064903	91461.84375
107.072701	42143.109375
112.423599	7330.839844
118.064796	33533.160156
118.904297	15270.400391
119.072701	1133347.0
119.246002	17870.699219
120.080399	120164.296875
121.088303	67523.359375
124.075302	42305.789062
133.882507	20636.820312
133.895996	70392.53125
134.096207	4446549.0
134.250595	9193.740234
134.262695	9613.410156
134.303802	68427.210938
135.104004	604512.375
135.312698	10561.820312
231.331497	10316.929688
240.136703	8486.669922
241.146301	10027.589844
245.556503	8227.959961
357.127411	268955.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115355
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115355
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115355
SCANS=1614
56.639	9088.120117
59.8787	8834.929688
64.786003	7794.330078
79.054001	22045.779297
81.164497	7577.759766
91.054199	8239.820312
104.0494	11429.0
106.064903	64797.03125
107.0728	41129.519531
108.080902	9802.240234
118.064903	25842.339844
118.904297	21453.150391
119.072701	858840.375
119.245499	14526.530273
120.080498	83707.046875
121.088402	45910.300781
124.075302	23498.820312
133.895203	79937.976562
134.096207	3573581.0
134.292099	17758.619141
134.304504	64761.339844
135.104004	498652.40625
148.751007	9065.620117
149.620697	8614.860352
240.139297	9770.94043
322.612396	8561.580078
357.127197	211683.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115357
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115357
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115357
SCANS=1615
51.151199	8007.290039
53.698601	7323.970215
65.057602	9429.259766
79.053902	21701.699219
79.7603	8632.009766
82.601799	8221.820312
87.942596	9402.669922
104.048798	13149.480469
106.064796	65883.523438
107.072701	32054.599609
118.064796	24467.259766
118.904198	16796.800781
119.072601	775618.1875
119.245499	16064.860352
120.080399	78045.421875
121.088097	46441.730469
124.075401	22309.589844
133.895798	55611.210938
134.0961	3069491.0
134.303802	59368.539062
135.103897	432520.5
182.691101	8564.870117
193.198898	9536.389648
209.810303	9249.959961
232.050293	8632.009766
357.127197	193533.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115358
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115358
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115358
SCANS=1616
50.260399	7575.77002
56.048199	8522.0
57.2048	7872.77002
60.9921	8869.570312
79.053902	16937.210938
87.702103	7793.720215
93.0569	10827.349609
94.7304	8525.450195
96.761497	8594.030273
100.048798	7996.970215
104.049103	11383.599609
104.225998	8869.660156
106.064796	50236.859375
107.072601	29340.910156
118.065102	13175.099609
118.905098	13238.30957
119.072601	586152.0
119.245201	11601.849609
120.080498	62321.421875
121.088097	32996.519531
124.074997	18065.810547
130.573395	9568.169922
133.896606	55171.769531
134.0961	2673584.0
134.302795	56321.429688
135.103897	392903.8125
135.311493	10881.459961
146.091003	8594.429688
240.137207	12397.429688
357.127289	167241.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115360
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115360
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115360
SCANS=1617
106.065102	1849514.0
118.064796	9958335.0
119.072601	53614528.0
120.080498	6311033.0
121.0886	1483412.0
132.079803	1155064.0
133.180893	943530.5
134.0961	371255104.0
135.093796	1418510.0
135.103897	24822930.0
144.763107	999930.125
147.563507	1018767.0
166.068604	1650576.0
173.497696	2659169.0
220.411194	1271672.0
240.138397	15106600.0
241.146103	19807810.0
286.126892	13402480.0
314.122009	6769102.0
357.127991	457230912.0
358.129913	2944642.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115362
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pioglitazone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115362
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115362
SCANS=1618
96.330704	1101381.0
112.588997	1504138.0
113.471001	1841858.0
117.911797	1772643.0
118.064796	4287832.0
119.0644	2630323.0
119.072701	33668420.0
120.080803	4643096.0
128.6465	1613534.0
131.455505	1738495.0
134.096207	226895008.0
135.103897	14294770.0
136.441498	1824733.0
185.853195	2043946.0
218.235199	2190847.0
234.938004	2273456.0
240.138306	14161180.0
241.145493	13249920.0
255.126999	2266998.0
286.126312	8076187.0
314.121307	7518071.0
357.127197	236779808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115363
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115363
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115363
SCANS=1619
56.0495	11579.030273
57.057201	13663.30957
58.064999	16622.689453
68.934303	6209.759766
69.021896	5087.700195
70.064796	61008.101562
72.0756	31266.410156
72.080399	887670.375
72.085503	128926.5
72.087997	33190.929688
73.0839	8223.780273
76.525398	5993.22998
91.0541	9554.379883
102.663101	5351.129883
114.200798	5748.47998
167.055893	10097.179688
173.498306	7275.140137
205.101807	24124.080078
207.080704	6156.899902
223.063507	26612.910156
225.042496	30842.519531
255.117004	6205.009766
284.860901	6062.779785
296.718597	6594.120117
298.138	7007.600098
299.06311	13170.200195
406.194	907785.3125
407.196899	66253.882812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115365
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115365
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115365
SCANS=1620
56.0495	11960.009766
57.0574	10645.110352
58.065102	12233.860352
61.048801	5318.930176
70.064796	44843.5
72.0756	32621.580078
72.080498	906722.625
72.085503	131200.40625
72.087997	35832.378906
73.084198	11064.25
73.7034	6033.089844
85.571602	6299.97998
91.054199	6536.319824
103.646004	5543.220215
103.7229	6029.089844
142.279495	5261.180176
147.643097	5817.709961
155.059204	6378.259766
163.030701	7493.200195
167.056793	13071.820312
173.475296	9628.530273
203.085907	7399.830078
204.094498	8801.429688
205.100693	21010.779297
214.152496	6959.810059
223.063599	25926.769531
225.043198	45507.46875
253.100906	8705.879883
254.110794	9661.519531
297.0849	8685.219727
299.06369	14207.290039
406.194092	843421.375
407.197601	72652.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115367
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115367
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115367
SCANS=1621
56.049702	8337.230469
57.057301	13113.349609
58.065201	12945.05957
70.064796	50708.519531
72.0756	27847.679688
72.080498	794915.375
72.085503	106913.203125
72.087997	30272.380859
73.084	10161.459961
74.423203	4868.410156
84.608002	4945.02002
91.054199	6683.47998
121.302002	6355.02002
163.031006	16450.140625
167.055099	21055.650391
174.237	4926.970215
188.207993	6148.600098
191.085098	9380.929688
204.046707	5041.350098
205.101303	22422.890625
207.035599	6177.200195
223.063797	37940.648438
225.042999	60714.988281
227.023193	5791.109863
253.103897	8595.150391
297.082306	15746.730469
299.0625	24285.669922
336.724487	5611.879883
406.194214	1058173.0
407.145691	6738.180176
407.19751	91808.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115368
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115368
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115368
SCANS=1622
56.0495	10062.330078
56.0783	6105.109863
57.057201	12217.25
58.065201	10878.299805
58.068001	6627.629883
70.064903	41510.019531
71.629402	5959.720215
72.0755	27589.439453
72.080399	788723.125
72.085503	116550.796875
72.087997	26580.570312
73.084503	6610.830078
85.303001	5577.430176
87.083298	5548.200195
91.053802	9497.919922
100.964699	4936.75
104.335701	5481.950195
156.919403	5397.5
163.031204	6205.799805
167.055298	19143.779297
172.190598	5752.810059
176.709198	5907.410156
186.965698	5635.600098
205.101105	27897.939453
223.063293	31445.009766
225.042694	64637.691406
227.0242	7811.609863
253.102097	6774.850098
297.079315	7855.080078
299.061493	17443.339844
318.190186	5689.649902
406.193909	1064449.0
407.197113	82444.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115370
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115370
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115370
SCANS=1623
56.049599	10216.610352
57.057499	9590.070312
57.9995	5364.060059
58.065102	12077.629883
62.947701	5533.669922
70.064903	40954.410156
70.329803	5562.850098
72.0756	26185.380859
72.080498	740204.6875
72.085602	101700.398438
72.088097	30828.769531
74.725502	6190.580078
77.364799	4837.649902
80.947998	6289.25
91.054398	5533.799805
128.455307	5528.009766
130.429794	5743.930176
167.055298	27921.359375
173.497299	10454.139648
175.702896	5182.25
191.086105	6627.52002
205.102097	17145.269531
207.081497	6950.129883
223.063995	37261.691406
225.043304	51670.910156
226.042999	6447.0
227.0215	6861.700195
242.108795	8285.769531
254.106903	7725.040039
262.683014	5244.529785
297.084595	10197.349609
299.063293	17774.509766
319.475311	6228.549805
406.194214	690904.6875
407.197815	54440.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115372
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115372
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115372
SCANS=1624
109.774597	1879334.0
143.819901	2037983.0
176.070206	3037285.0
210.117706	2710582.0
210.814102	3246163.0
219.080704	4264695.0
297.128113	124048896.0
298.134399	5105138.0
333.105011	16499110.0
370.220001	6053831.0
406.194489	342368384.0
407.197998	49243980.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115373
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115373
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115373
SCANS=1625
115.852303	2638309.0
135.935593	3335345.0
160.5979	3884335.0
173.475006	9663434.0
219.080597	8217002.0
240.115601	3800686.0
297.128113	129634304.0
333.105286	14226550.0
348.906799	4707207.0
370.217499	12263630.0
406.194611	333345216.0
407.197205	30041660.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115375
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115375
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115375
SCANS=1626
111.4804	2324339.0
146.365204	3362248.0
173.382294	3717829.0
173.474503	9259460.0
219.080002	4015009.0
269.133514	3335279.0
297.127899	101075400.0
298.132812	4137882.0
333.105103	11852950.0
334.836609	3863637.0
370.216797	11417600.0
406.194214	277806304.0
407.197388	55479520.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115377
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115377
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115377
SCANS=1627
118.973999	3309779.0
128.434799	3640622.0
129.188599	3126010.0
144.477707	3436648.0
146.440399	3215321.0
173.498398	11427060.0
178.151306	3602940.0
207.667099	3613765.0
219.080994	6951849.0
220.154007	4304153.0
224.197205	4344284.0
265.882812	4095208.0
297.128204	92244232.0
333.104309	18102330.0
370.221008	9322885.0
406.194489	206277504.0
407.196411	29315320.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115378
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115378
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115378
SCANS=1628
117.662903	2327752.0
146.260193	4101670.0
154.592499	2880424.0
171.521301	3904021.0
176.064697	4033641.0
176.669693	3861291.0
187.370697	3851021.0
219.082306	5098602.0
259.001099	3651136.0
297.127991	95609936.0
333.105713	10327830.0
370.218506	6223829.0
406.194397	271766304.0
407.197906	16063610.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115380
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115380
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115380
SCANS=1629
56.0495	90739.59375
56.843399	30575.640625
58.006401	280531.09375
58.023102	33835.949219
58.0648	20937340.0
58.120499	55240.449219
58.1255	260728.296875
61.0527	28295.580078
67.851898	25541.849609
70.064796	370775.90625
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72.157097	72165.140625
72.164299	204981.203125
73.084099	54792.558594
73.088203	622707.8125
74.0961	802496.0
85.088402	52785.539062
86.0961	2907884.0
86.205101	33181.421875
91.053902	151869.90625
95.786499	28578.830078
98.095901	183028.09375
99.832397	73915.703125
99.8405	52775.210938
99.937599	25704.179688
99.945396	27891.550781
99.970001	123060.296875
99.979401	659539.625
99.990601	43984.089844
99.994598	111274.296875
100.005096	54169.421875
100.017197	83320.078125
100.111702	71838144.0
100.192497	41415.699219
100.202301	31360.589844
100.2108	79738.320312
100.2211	63554.25
100.2369	240261.59375
100.249001	640887.375
100.256401	75457.523438
100.282898	32469.5
100.384201	49095.070312
100.391998	70176.671875
101.114998	113305.898438
103.053596	72372.09375
105.0327	30489.279297
109.712097	37249.578125
125.014801	80922.609375
141.069397	31315.050781
157.311096	29674.25
165.069794	227338.5
167.085602	30163.550781
178.077393	977631.3125
178.0952	46760.441406
179.085007	130545.398438
180.826797	29538.279297
191.085495	151047.5
199.031006	234083.09375
203.086105	32233.25
207.080795	39556.210938
213.046494	72022.03125
215.085403	37697.191406
219.080505	201909.203125
220.087997	105552.0
226.077393	26923.769531
228.094604	31283.609375
239.0858	100450.398438
239.244995	29586.689453
240.093094	54313.808594
241.101105	458355.59375
242.109497	130476.296875
249.045502	46726.820312
252.093506	160966.5
253.100998	307900.8125
254.108902	264718.0
255.116898	28852.300781
268.088409	48122.921875
269.095886	79787.632812
269.131592	72634.9375
270.103485	107701.601562
278.109711	27949.900391
279.116089	88094.890625
281.095398	76692.09375
297.127197	466086.59375
305.074707	32757.910156
310.94101	36592.03125
406.193207	3078812.0
411.527588	60292.550781
411.58609	43184.128906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115382
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115382
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115382
SCANS=1630
56.0495	88623.523438
58.0061	206852.203125
58.009201	60087.210938
58.064899	21282370.0
58.068401	826725.625
58.07	673606.125
58.122101	90502.859375
58.125702	115826.0
70.064903	323885.3125
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72.080498	19833010.0
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72.159698	67503.570312
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73.088402	535090.875
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85.0886	58138.488281
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91.054001	168858.203125
98.096001	158837.90625
99.831299	52217.679688
99.839203	101918.296875
99.962997	27525.910156
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100.003403	36996.839844
100.009697	69156.0
100.111801	67881592.0
100.211304	34977.648438
100.224998	36663.589844
100.232101	43280.570312
100.241302	246753.09375
100.249397	244871.5
100.258598	71366.492188
100.386101	76146.71875
100.3937	60248.199219
100.655701	30304.310547
101.115196	138430.5
103.054001	60871.148438
105.033096	55148.71875
125.015602	65500.460938
165.069702	239770.40625
178.077698	1168443.0
179.085098	101993.296875
191.085495	193970.40625
199.031204	270115.1875
203.086502	51274.789062
213.046295	50394.480469
215.086502	58484.03125
219.080704	152107.40625
220.088501	93228.546875
226.076797	48570.519531
239.085007	110057.796875
240.093704	78210.8125
241.101501	476717.8125
242.108795	143759.296875
245.783707	34214.71875
249.045395	61732.390625
252.094406	153270.5
253.101593	361741.09375
254.109695	305210.0
255.113403	37230.351562
265.102203	62790.339844
267.118896	36029.800781
268.088196	42714.140625
269.098694	53866.300781
269.133698	53400.710938
270.102905	79405.351562
279.118713	64959.128906
281.097198	56471.011719
282.104004	55064.679688
297.127991	458203.90625
298.133789	44657.890625
351.185211	31035.099609
406.194305	3571712.0
411.408112	47689.359375
411.479706	77939.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115383
PEPMASS=406.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115383
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115383
SCANS=1631
56.0495	89600.90625
57.057201	33599.078125
57.944801	31111.119141
58.0061	173350.40625
58.0648	18984910.0
58.068199	629854.625
58.07	513451.1875
58.122002	55120.171875
58.125599	103084.898438
58.1884	55131.0
70.064697	343174.40625
71.999199	151090.796875
72.080399	18071670.0
72.159599	48925.289062
72.1642	69688.578125
72.166298	32685.609375
72.251297	37419.488281
73.088303	513459.3125
74.0961	642504.625
85.088402	70547.90625
86.0961	2537531.0
91.053902	149199.5
98.096001	72452.890625
99.832497	87400.796875
99.840599	90259.601562
99.953003	48088.359375
99.978699	468565.0
99.985397	60888.25
99.990799	35578.710938
100.014	33085.230469
100.025101	36385.21875
100.0317	36981.949219
100.111603	63246168.0
100.221199	34071.339844
100.240898	172163.59375
100.249199	210044.296875
100.253403	141952.796875
100.266899	33282.589844
100.384003	68797.421875
100.392403	108306.898438
101.115196	142361.59375
103.053902	48056.550781
105.033401	39675.589844
115.053398	55158.199219
125.014801	82197.210938
127.500099	31181.269531
165.069702	208129.703125
167.085297	36796.140625
178.077393	1075706.0
179.085297	108039.5
191.085098	171686.0
192.093094	44001.828125
199.030701	253422.796875
213.045898	51742.839844
215.085007	67669.429688
216.313004	31496.470703
219.079803	190039.90625
220.088196	71754.273438
228.094299	35387.980469
239.085205	96938.929688
240.092804	52141.230469
241.100998	384344.09375
242.108597	106058.296875
252.093002	131571.796875
253.100998	278722.59375
254.109299	267024.90625
255.113693	41406.871094
265.101105	33538.761719
269.095215	77700.1875
269.131897	76937.867188
270.104889	113025.5
279.117889	76706.046875
281.094696	54429.890625
282.10379	48348.730469
297.127502	434253.6875
298.131287	32159.650391
350.2547	28395.669922
406.193298	3083955.0
407.197113	36413.960938
411.409607	46869.378906
411.468109	33182.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115385
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115385
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115385
SCANS=1632
56.0494	52601.910156
57.057301	48408.398438
58.006802	342088.59375
58.0648	21251340.0
58.068298	855333.3125
58.07	559267.8125
58.124901	259430.796875
58.188702	47462.75
68.592903	36228.320312
70.064796	378989.1875
71.914398	41798.371094
72.000298	280339.1875
72.080399	20557710.0
72.085197	690949.0
72.087601	506884.0
72.163399	232254.40625
72.251503	52424.0
73.088303	656010.8125
74.0961	798325.8125
77.354401	35205.738281
85.088501	63661.890625
86.0961	2935262.0
91.053902	176097.203125
98.0961	154918.90625
99.832199	80255.382812
99.840302	102831.296875
99.949501	45229.890625
99.971199	76444.867188
99.980499	850845.8125
99.994499	39078.949219
100.004898	52563.289062
100.016899	32348.220703
100.021599	61722.929688
100.111702	74364128.0
100.211098	43465.691406
100.235199	123080.5
100.247704	653015.375
100.264801	40462.550781
100.384598	67135.09375
100.392403	103461.101562
101.115097	98366.5625
103.054001	71101.523438
105.033501	78025.140625
115.053299	39560.601562
116.1063	34356.96875
125.015099	82760.023438
141.070206	45305.109375
145.772003	33190.980469
165.069595	303530.90625
177.067795	42921.941406
178.077393	1059261.0
179.084793	114897.601562
191.085297	185336.796875
199.031006	322299.40625
203.085297	66250.578125
213.046402	55482.78125
219.080505	244122.09375
220.088806	95550.789062
225.046402	44562.179688
228.092606	54923.28125
239.086807	76888.40625
240.093201	61458.21875
241.101501	441372.90625
242.108597	124349.703125
249.046097	48973.089844
252.093796	151905.09375
253.101593	343017.6875
254.109207	314098.6875
255.116592	35024.441406
263.086792	35687.460938
269.099213	60089.898438
269.13269	120477.203125
270.104492	127579.296875
278.108185	47470.351562
279.117889	100736.5
281.096008	77093.679688
297.127808	581475.0
298.136688	48775.820312
406.194092	4023892.0
407.199188	45872.589844
407.864594	38408.828125
411.705505	42340.738281
411.77771	66747.976562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115387
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115387
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115387
SCANS=1633
54.330299	30830.529297
55.0177	34302.808594
56.0494	87758.460938
58.006699	371565.8125
58.0098	41728.300781
58.0648	18140790.0
58.068298	831621.125
58.1213	82992.09375
58.124901	292815.8125
70.064796	336387.8125
71.439499	31159.029297
71.989601	35469.570312
72.000099	294335.0
72.080399	17184630.0
72.085197	655232.125
72.158501	81640.242188
72.163399	224574.203125
73.088203	544592.375
74.0961	694009.8125
85.088303	51042.308594
85.991302	54373.210938
86.0961	2499429.0
91.054001	146080.40625
98.096001	119229.898438
99.837799	47520.679688
99.962601	80205.703125
99.968201	62163.988281
99.980103	937435.5
99.987396	99259.132812
100.000099	51718.929688
100.015099	39126.289062
100.030197	41992.339844
100.111603	62033460.0
100.202904	34832.179688
100.227303	67320.476562
100.233498	62784.929688
100.239502	246492.40625
100.247704	670290.125
100.253601	149380.59375
100.258202	60382.070312
100.305298	34189.410156
100.3871	31033.470703
101.114998	115844.898438
103.054001	43893.800781
105.032097	35312.230469
115.054298	38532.191406
125.014999	54261.410156
163.781906	34113.238281
165.069595	186696.203125
173.497498	53873.941406
178.061295	57089.121094
178.077393	1111442.0
179.085007	99477.203125
191.085602	145721.796875
199.030807	265355.3125
213.047699	43091.519531
215.085495	39347.519531
219.080795	183577.203125
220.088394	95710.90625
228.093994	42874.628906
239.085907	89213.40625
240.094604	52028.839844
241.100906	401607.0
242.108795	100360.101562
252.093307	159944.40625
253.100998	300625.90625
254.109802	258529.203125
255.115997	44536.710938
265.10199	68489.820312
269.099396	59465.578125
269.132812	83296.242188
270.105286	72130.15625
279.117004	73234.15625
281.096802	86654.65625
282.104706	51044.269531
297.127899	445501.90625
305.073486	48055.941406
406.194	3332884.0
407.196594	38680.890625
411.819	31080.980469
411.900696	39510.519531
411.952301	36485.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115388
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115388
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115388
SCANS=1634
108.222702	4712.350098
125.014999	12939.509766
126.879799	6224.490234
127.450302	5427.620117
134.317703	7803.569824
151.872299	6933.759766
173.073502	9806.19043
178.077896	34515.910156
179.085098	29202.410156
188.470093	11264.469727
188.486496	11677.549805
191.085297	37782.488281
199.031693	15717.339844
203.085495	30847.0
208.087006	12265.070312
213.046402	14191.790039
219.058304	12923.849609
219.080597	213656.203125
220.090698	15201.230469
239.087997	10955.639648
241.102005	50219.261719
252.096603	17462.320312
253.101303	10325.480469
254.108795	45607.609375
255.057495	43570.660156
255.116501	25769.919922
267.1185	8839.679688
268.088409	22576.810547
269.097504	38501.980469
269.132812	94237.992188
270.104492	21999.019531
277.076904	13298.450195
278.108612	13710.459961
279.117188	97806.09375
281.095612	27769.919922
282.104492	72794.601562
295.1138	12262.919922
297.127991	3714238.0
298.135406	96708.78125
305.073395	106313.5
305.11261	13665.889648
306.079987	14502.169922
333.104889	426180.09375
370.217499	282458.90625
403.920013	38117.941406
405.185211	19676.509766
406.194489	28151210.0
407.197296	1070106.0
408.420502	14051.549805
408.487	37543.550781
409.147003	18732.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115390
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115390
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115390
SCANS=1635
106.887802	14525.379883
114.080299	18001.939453
115.847	23060.779297
126.1567	18310.589844
127.256599	19287.880859
140.755005	20120.539062
149.543106	22283.470703
173.516006	28574.740234
178.077896	83736.632812
179.085495	86846.867188
191.085602	85405.351562
203.086105	58928.628906
208.088593	34789.410156
213.046799	39254.289062
214.292892	32250.740234
219.080399	615800.375
220.0896	31698.480469
228.093994	33711.050781
241.101807	129992.796875
242.108307	34323.941406
254.109299	141153.203125
255.057297	108797.796875
255.114807	50846.121094
265.101715	70372.242188
267.116913	34078.050781
268.088104	68464.453125
269.097107	75233.25
269.132996	278308.3125
270.105408	40596.128906
278.109009	45862.039062
279.11731	294373.90625
280.124695	31596.589844
281.096802	76197.203125
282.104309	189140.203125
283.111115	49045.941406
296.440186	29332.679688
297.127899	10786450.0
298.135986	243607.09375
305.073303	314850.3125
333.104706	1281246.0
333.137787	27446.710938
370.217407	891033.625
403.922485	61025.140625
405.098907	186593.296875
405.186707	66321.078125
406.194397	84057696.0
407.197205	2602208.0
407.331085	109760.398438
408.485413	60546.128906
409.257507	63341.890625
409.310394	40943.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115391
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=enclomifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115391
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115391
SCANS=1636
109.412003	19988.25
123.879402	21575.560547
145.206894	24258.210938
165.070602	34306.289062
178.078003	49621.421875
179.085495	61896.289062
188.505203	36407.011719
191.085602	80579.632812
199.032104	37110.550781
202.059097	277.100006
203.085602	95646.398438
213.045197	61916.191406
219.080399	619993.875
220.090302	36440.328125
231.316895	30587.019531
241.101898	113959.796875
252.096298	48420.359375
253.101196	40681.710938
254.109497	141719.90625
255.057098	133918.09375
255.082397	29059.169922
255.116898	79939.632812
265.102112	63501.210938
269.096893	95332.398438
269.132904	256237.40625
270.106689	42554.261719
271.113312	33835.199219
277.074188	33008.898438
278.110504	34972.589844
279.117401	242092.40625
281.097198	96683.84375
282.104401	191067.0
283.111115	38718.050781
296.120209	42658.671875
297.127808	10002530.0
298.135498	248988.203125
305.073212	292356.40625
306.080292	44482.898438
333.104706	1121679.0
370.217407	746964.625
403.90741	66866.382812
403.975098	92409.03125
406.194214	89102864.0
407.196991	2648591.0
407.261902	47702.320312
408.433105	100491.703125
409.206696	41780.011719
409.270111	58993.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115393
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115393
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115393
SCANS=1637
55.054001	102494.203125
56.0494	43971.160156
57.4258	27645.519531
58.064899	698311.625
58.0686	116185.5
65.273003	28112.109375
67.054001	37288.019531
68.858704	29801.830078
70.064903	384959.1875
71.072701	140546.796875
84.080498	1092551.0
84.086899	114135.898438
84.089996	41007.878906
84.360199	31095.560547
95.085899	62057.910156
98.0961	1222501.0
98.104103	117361.203125
103.065399	36538.5
112.1119	156869.203125
126.127502	11623080.0
126.139099	707669.375
126.143799	373100.3125
127.133499	220327.203125
172.214096	35065.328125
173.498093	84862.757812
211.044907	64139.898438
226.069199	46725.609375
244.025696	41952.75
245.033096	207294.203125
258.040802	162407.0
281.025909	38610.488281
371.161987	2470736.0
372.164612	120437.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115395
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115395
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115395
SCANS=1638
51.251999	28601.519531
55.0541	124090.398438
58.064899	630423.0
58.068401	109691.898438
59.568298	32421.390625
65.351501	37622.339844
70.064796	385533.90625
70.069504	60974.289062
70.342903	30245.210938
71.072701	153965.296875
84.080498	1070539.0
84.086899	114648.203125
95.085403	82128.601562
98.0961	1153667.0
98.104103	94853.171875
112.111702	139642.40625
126.127403	12191430.0
126.139099	785665.1875
126.1437	389433.1875
127.131897	270218.8125
130.088898	30989.359375
165.452499	30042.810547
185.241302	31888.439453
200.105896	34737.289062
211.045395	31818.699219
226.069305	63152.839844
230.009705	39525.410156
245.033005	203723.40625
258.04071	126567.898438
259.12561	33238.078125
262.637604	37857.570312
327.60791	34034.558594
371.161896	2377448.0
372.113007	31347.080078
372.165314	165106.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115397
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115397
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115397
SCANS=1639
55.0541	100954.296875
58.064899	642147.8125
58.0686	111962.203125
70.064796	384943.0
71.072601	164505.703125
79.539398	32454.050781
83.085503	31037.470703
84.080498	1051879.0
84.0868	125958.898438
95.085403	84326.726562
98.0961	1131913.0
98.104103	103391.101562
99.098297	37751.859375
112.111801	113616.898438
126.127403	11081810.0
126.139	694350.625
126.1437	327734.59375
127.132103	238571.203125
202.883499	31537.330078
211.0457	43910.609375
222.740097	30753.529297
226.069702	70488.5
237.889999	35344.628906
244.026199	46899.199219
245.032898	213481.40625
258.041504	159375.296875
258.069794	45298.980469
371.161713	2392610.0
372.165192	109361.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115398
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115398
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115398
SCANS=1640
51.908199	22967.980469
54.573101	30604.759766
54.75	19891.380859
55.0541	83139.773438
55.056801	28212.650391
56.049599	25160.449219
58.064899	569522.125
58.0686	89767.773438
67.756699	22201.169922
70.064796	363968.09375
71.072701	122589.101562
71.077003	45822.621094
77.454399	24261.089844
83.085403	33019.480469
84.080498	872517.125
84.0868	83491.53125
91.293404	25162.279297
98.0961	1038682.0
98.104103	84364.382812
112.111702	122401.101562
126.127403	9299277.0
126.139099	557296.3125
126.1437	293604.8125
127.132004	215494.296875
162.518005	22431.910156
174.180695	24431.050781
211.045593	48857.058594
226.068893	66058.773438
243.018799	34005.871094
244.026703	37639.628906
245.033005	145060.09375
247.654602	23536.779297
258.040802	127898.0
279.179901	23704.109375
324.164215	26520.599609
354.79129	25813.019531
371.161804	2418843.0
372.164215	121327.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115400
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115400
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115400
SCANS=1641
50.3237	24773.810547
55.0541	90050.882812
56.049599	25376.980469
58.064899	415290.90625
58.068401	81889.992188
59.204601	21501.720703
59.492599	23455.039062
70.064796	289689.40625
71.072701	87345.101562
84.080399	678173.375
84.0868	84719.359375
95.085503	40299.980469
96.312599	25220.380859
98.0961	1091985.0
98.104103	96728.21875
112.111702	74713.320312
126.127403	7556028.0
126.139	503468.8125
126.143799	240090.59375
127.133698	137526.796875
173.475006	67700.992188
192.242996	22959.529297
198.037598	36523.941406
204.761795	29618.5
211.045105	32846.910156
226.069397	44907.769531
245.033295	132756.796875
258.040894	114167.703125
315.154205	24620.900391
371.161713	2005160.0
372.164612	89348.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115402
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115402
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115402
SCANS=1642
126.125603	676443712.0
126.137199	71211584.0
126.142403	23665180.0
136.1689	3658556.0
157.210297	4620555.0
173.716705	4880880.0
176.381393	4763932.0
202.0746	3697.949951
204.147202	4886377.0
209.813904	4396491.0
225.196701	4859187.0
240.685699	4623139.0
258.037506	19559420.0
324.162506	14778580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115403
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115403
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115403
SCANS=1643
114.873497	3080179.0
126.127502	692049408.0
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126.144302	23738280.0
127.094803	3732833.0
127.131401	7873385.0
146.208298	4574244.0
179.275299	4305721.0
225.593506	5176754.0
258.04129	22272820.0
324.165405	17910580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115405
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115405
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115405
SCANS=1644
110.7519	3925509.0
112.658997	3181413.0
123.606003	3831716.0
126.127502	693612224.0
126.139099	67867616.0
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127.131302	3354050.0
146.448898	3983950.0
173.497604	20768520.0
221.944901	4522876.0
228.620193	5080287.0
258.04129	21729470.0
324.167114	15651350.0
371.163208	6689307.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115407
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115407
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115407
SCANS=1645
106.020103	2966912.0
126.127403	636496320.0
126.139099	61522220.0
126.144096	22548390.0
127.131699	9980429.0
128.506302	3578203.0
140.822403	4553145.0
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153.336197	4076802.0
160.559204	3981690.0
243.598099	5311334.0
246.405807	4834353.0
258.040588	27430790.0
276.980804	5231156.0
289.875793	4785710.0
324.167114	13784550.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115409
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115409
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115409
SCANS=1646
100.051003	2933138.0
126.127403	647206016.0
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162.116806	4511136.0
258.040894	19492210.0
324.165894	13353840.0
360.427185	5180324.0
362.687988	5105006.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115410
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115410
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115410
SCANS=1647
55.042301	128695.5
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97.93	162583.296875
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97.9627	321348.90625
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126.268799	114556.296875
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126.295303	790250.3125
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126.329597	619424.875
126.341904	335484.8125
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202.079193	884.429993
210.038803	333386.1875
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258.043091	3240674.0
313.578613	144792.59375
320.408997	120078.101562
371.164612	10564300.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115412
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115412
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115412
SCANS=1648
55.054001	3554950.0
55.108299	110940.601562
56.049301	177064.59375
58.004501	347323.8125
58.008202	1121911.0
58.064899	29345680.0
58.119598	175484.296875
58.123699	1037663.0
58.126598	229111.40625
67.053902	658391.6875
68.049202	361205.59375
69.069504	341772.5
69.984703	190215.90625
69.9897	503496.6875
70.064796	15613290.0
70.137802	157391.0
70.142799	495839.40625
70.146896	122033.296875
79.053299	105243.101562
81.07	157762.90625
82.064697	128061.101562
83.072701	300047.8125
83.085197	751324.3125
84.080399	2592363.0
95.085098	931919.125
96.074799	99772.90625
96.080399	744804.375
97.088898	154741.0
97.825798	194570.0
97.8377	148802.703125
97.845596	158375.59375
97.934196	113657.601562
97.940598	152929.203125
97.946198	224248.5
97.952003	399239.59375
97.957802	484212.6875
97.963402	1948145.0
97.971603	5831182.0
97.984398	425902.5
97.989998	158529.90625
97.996696	148192.90625
98.007004	127116.898438
98.014099	249249.5
98.096001	215479696.0
98.174202	275006.5
98.182503	294122.3125
98.189903	106053.796875
98.2052	206440.0
98.209999	357196.90625
98.215797	1516247.0
98.225197	5782133.0
98.232201	1388637.0
98.238098	226932.40625
98.243599	225236.90625
98.249496	209031.796875
98.344002	101512.601562
98.353302	174934.5
98.360397	175898.09375
98.367104	233952.59375
99.099701	274195.3125
116.276497	117781.5
125.7341	169350.296875
125.763397	182005.40625
125.891296	151389.703125
125.900398	147357.296875
125.908897	240379.09375
125.917397	347958.8125
125.926003	420002.59375
125.933998	1587857.0
125.946098	4565161.0
125.964798	298029.3125
125.982498	100657.0
125.9953	118264.0
126.007797	208311.203125
126.127403	193920992.0
126.242203	197342.796875
126.252098	160615.796875
126.278198	124230.796875
126.286598	180978.296875
126.293198	304496.40625
126.302002	1283389.0
126.315697	4463364.0
126.325798	1122450.0
126.333199	192370.09375
126.342499	174149.5
126.351303	184484.296875
126.501999	107714.601562
126.513199	182852.296875
126.522598	199674.796875
127.130997	336769.6875
177.057098	130904.703125
179.072601	772758.6875
180.079193	94522.90625
198.037201	272602.8125
199.045303	146437.703125
202.077499	839.280029
210.036896	492015.1875
211.044998	1843161.0
212.052307	443291.90625
225.059998	372837.90625
226.068298	2445769.0
238.067993	175231.09375
243.016693	840564.125
244.553802	122152.296875
245.033005	491815.0
258.04071	3371331.0
285.840607	96179.132812
324.163605	158158.203125
371.161407	9845005.0
372.110992	134626.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115414
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115414
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115414
SCANS=1649
55.054298	6123855.0
56.113602	2207514.0
58.064899	52014952.0
68.749001	2844473.0
70.064903	25820330.0
81.699203	2049677.0
84.080498	5845447.0
92.098099	2501255.0
95.0858	2590601.0
97.9674	2799328.0
97.976501	2466916.0
98.096199	455094016.0
98.220802	2072652.0
125.939598	3155204.0
126.127602	503584288.0
126.2966	2475391.0
140.376801	2317351.0
179.136002	2094676.0
191.1035	2259645.0
211.045502	3919128.0
220.457108	2497088.0
226.068893	5061386.0
233.359497	2198329.0
233.396103	2221186.0
258.04129	7082809.0
296.623108	2339924.0
311.539886	2114909.0
371.161804	22190760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115416
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115416
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115416
SCANS=1650
55.0541	7509622.0
58.007301	1668583.0
58.064899	51057448.0
70.064903	26116970.0
70.909401	1476296.0
84.080597	6709775.0
95.085403	2840299.0
97.969902	10613300.0
97.975502	1395978.0
98.0961	461205408.0
98.226898	8093053.0
125.943604	10439990.0
126.127502	520159904.0
126.307098	2010195.0
126.318001	9582569.0
127.020302	1573381.0
152.399506	1596229.0
167.942902	1596981.0
173.518204	2459172.0
179.7742	1520645.0
183.566803	1401135.0
184.383301	1405796.0
192.622192	1642918.0
211.045395	3300763.0
215.294601	1389197.0
226.067795	4469363.0
258.041199	4557623.0
371.162292	16213710.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115418
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115418
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115418
SCANS=1651
51.785599	1801992.0
55.054001	7900082.0
58.064899	49115592.0
67.2537	1765974.0
70.064796	26686830.0
84.080498	5040218.0
95.085197	2215954.0
96.080299	2078497.0
97.9692	5747418.0
97.974899	2249367.0
98.0961	423141184.0
98.226601	3380813.0
118.815002	1645586.0
125.942596	4569322.0
126.127502	436388608.0
126.307602	3522073.0
126.318199	5497109.0
178.042694	1936489.0
211.0448	3788690.0
226.067795	4709369.0
243.014999	2057501.0
258.039398	4264736.0
277.711212	1830410.0
371.161896	16716520.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115419
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115419
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115419
SCANS=1652
98.098602	54616.949219
108.912598	55943.859375
110.096001	132677.5
124.112396	105828.296875
125.733803	102364.703125
125.742302	114330.601562
125.933296	149537.59375
125.939796	77800.453125
126.127296	171068896.0
126.329399	152392.90625
126.332497	152568.796875
126.514603	131031.703125
126.524399	142459.796875
127.131203	103328.398438
168.843399	58322.03125
176.578995	87978.851562
245.0327	188963.5
258.040985	6573519.0
260.056488	350307.59375
284.056488	233321.796875
293.123688	554340.875
307.140411	95550.320312
324.166412	3968892.0
340.119598	642410.375
356.138885	941001.3125
371.162109	71491408.0
372.165192	4230058.0
372.219086	159050.09375
373.115204	81594.632812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115421
PEPMASS=371.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=THIORIDAZINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115421
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115421
SCANS=1653
110.096298	90354.890625
124.499603	64463.648438
125.7332	189809.90625
125.743202	187386.703125
125.909698	90270.023438
125.934799	531356.8125
125.940598	350707.09375
125.950996	86769.382812
125.957001	88979.28125
126.127296	184296400.0
126.308998	190942.40625
126.326302	536443.625
126.337402	91525.710938
126.513298	165020.40625
126.5242	208856.40625
168.484802	80400.046875
168.885803	89496.203125
221.203201	100384.601562
245.032394	95233.382812
258.040802	7841322.0
260.05661	528411.6875
284.056488	189893.203125
293.12381	608690.625
324.166412	4672888.0
340.119904	647281.375
356.138885	905182.3125
371.161987	71037920.0
372.165192	4513712.0
373.163208	92131.382812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115423
PEPMASS=442.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115423
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115423
SCANS=1654
52.018299	48207.058594
59.3354	50244.660156
65.038902	83407.382812
67.939201	42306.390625
69.0084	100014.398438
79.029297	88181.539062
81.044502	404953.59375
92.049103	502672.59375
92.056198	65473.800781
106.039902	618627.6875
108.055298	3975004.0
108.064499	373868.59375
110.059799	156902.0
120.044098	18378300.0
120.054901	1408339.0
120.059402	590129.1875
121.047501	356099.6875
124.050201	645180.625
132.045105	109456.203125
133.050705	198901.09375
134.034897	434891.40625
134.0466	118557.796875
148.061493	662049.0
149.045395	140803.5
152.046295	89864.15625
165.921906	51757.800781
173.5009	84315.726562
176.056595	24886940.0
176.075394	1205787.0
176.083206	749223.375
177.059097	510637.40625
182.071594	48955.320312
194.067902	59952.351562
208.082794	224708.703125
222.077499	80299.65625
242.453598	47987.46875
250.072693	190597.09375
264.025787	45104.800781
267.098907	131595.09375
269.114807	198899.703125
295.094208	66958328.0
296.096985	2948054.0
305.100098	76453.132812
313.104797	7419132.0
313.168304	188118.40625
314.10791	298137.1875
327.120514	649665.625
337.936493	45896.230469
425.12619	52546.761719
442.1492	102503.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115425
PEPMASS=442.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115425
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115425
SCANS=1655
53.175201	223835.203125
78.211601	168091.09375
80.272797	178756.296875
81.044502	638038.625
92.049103	669722.8125
106.040199	805539.3125
108.055298	5360630.0
108.064201	493247.8125
110.060501	341612.59375
120.044098	26244140.0
120.054901	1815469.0
120.059303	875214.3125
121.047997	384440.6875
124.050301	1083369.0
133.0513	262705.3125
134.034607	559803.1875
148.061401	816395.3125
176.056595	34716600.0
176.075104	1541430.0
176.083206	1060186.0
177.060806	475216.59375
208.083603	292201.90625
220.491196	205395.296875
250.073395	323377.59375
269.116486	270078.59375
295.094299	98080896.0
296.096985	3893197.0
313.104797	9996076.0
314.107391	342477.1875
327.120209	882676.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115427
PEPMASS=442.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115427
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115427
SCANS=1656
61.403099	174924.0
61.856098	167704.59375
78.856598	205496.90625
81.0448	403281.3125
92.0494	497184.6875
106.039703	728338.375
108.055199	3402010.0
120.043999	17509640.0
120.054901	1220567.0
121.047699	397288.90625
124.050499	518632.59375
134.035599	312263.6875
148.061707	491316.6875
152.045105	254557.09375
176.056503	24982150.0
176.083099	820419.375
177.060196	458317.3125
208.083694	395527.5
238.562302	247751.5
250.075394	234217.09375
269.115692	284966.3125
295.094208	68878312.0
296.096802	3244372.0
313.104706	7607451.0
314.106995	368078.0
327.120911	693891.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115429
PEPMASS=442.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115429
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115429
SCANS=1657
59.082001	171942.09375
76.972603	182987.5
77.120697	159597.90625
78.991203	165974.296875
81.045197	245625.09375
92.049202	216306.703125
93.306099	162553.5
106.040497	297727.0
108.055298	1945446.0
120.044197	10590290.0
120.055	743610.8125
124.050903	300287.3125
144.377701	182240.796875
148.063095	386821.09375
165.961594	170223.296875
173.500793	275052.1875
176.056702	14068800.0
177.060501	320656.8125
184.188202	225821.296875
295.094391	42176460.0
295.154114	1070999.0
296.09729	2168252.0
313.105011	4394550.0
314.109192	280414.59375
327.120087	228332.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115430
PEPMASS=442.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115430
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115430
SCANS=1658
56.157799	79402.109375
58.8797	93122.492188
71.719498	91709.976562
92.0495	158544.796875
106.040398	165823.90625
108.055298	1159344.0
120.044098	5062988.0
120.054901	336859.40625
121.047997	156423.5
124.051102	167756.09375
134.604095	92352.65625
148.062195	204010.5
150.864807	106790.796875
165.678894	96294.921875
176.056595	6830136.0
177.060501	190173.90625
216.449799	118844.0
271.549194	91485.421875
278.067993	92164.796875
292.386108	88667.0
295.094208	19945120.0
296.09671	861011.5
313.104889	2388273.0
314.108185	140150.5
327.121094	197267.296875
372.545013	93086.90625
442.548401	115873.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115432
PEPMASS=442.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115432
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115432
SCANS=1659
50.1772	3898.949951
65.038498	5168.790039
69.2397	3612.98999
77.000702	3300.399902
81.044601	24483.199219
89.963402	3317.409912
92.0494	22666.390625
98.621399	3424.199951
102.108704	3221.310059
106.039902	32446.119141
108.055496	177579.40625
109.006401	3311.780029
110.059998	5340.72998
119.538002	3339.580078
119.8713	8154.290039
120.044296	865300.625
120.223099	6905.189941
124.050499	16181.200195
132.044205	3739.030029
133.0504	11357.860352
134.034805	23400.550781
148.061707	24421.169922
151.913696	3909.149902
176.056595	775087.875
176.3741	7091.97998
205.843903	3793.280029
217.082596	6260.209961
224.164001	3849.929932
295.093811	462133.40625
296.097412	4957.959961
313.104309	47665.871094
406.056885	3813.409912
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115434
PEPMASS=442.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115434
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115434
SCANS=1660
56.899601	5226.700195
57.3969	5248.109863
81.044502	27868.720703
92.049202	31411.009766
94.8144	5167.120117
104.685898	5231.959961
106.039902	44625.839844
108.055496	244803.296875
110.059799	5809.689941
120.044197	1142812.0
124.050499	34027.539062
129.456497	5265.97998
133.050293	9936.269531
134.034698	25692.369141
148.0616	33283.0
149.893097	5278.890137
176.056503	1060570.0
242.206802	5715.77002
295.093597	718688.875
313.104187	66711.96875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115436
PEPMASS=442.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115436
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115436
SCANS=1661
55.054001	5700.189941
60.716599	6143.939941
80.316597	5842.77002
81.044701	24942.0
92.0494	22159.550781
106.039902	30836.060547
108.055496	217351.796875
120.044296	994588.125
124.050102	20839.900391
133.050903	8528.709961
134.034698	19369.220703
134.046402	7598.470215
138.946106	5927.120117
148.061905	31277.560547
152.045898	6805.939941
176.056595	921687.6875
217.084	7329.459961
261.543488	5802.870117
295.093689	585219.375
313.104187	60228.320312
389.545898	5904.600098
394.832611	6267.47998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115438
PEPMASS=442.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115438
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115438
SCANS=1662
53.8755	6378.560059
54.7309	5950.490234
55.145302	5658.700195
63.5639	5285.25
81.044601	16776.699219
85.200996	5330.620117
92.0494	13353.820312
106.040001	23791.519531
106.942596	5937.859863
108.055702	114327.296875
118.2509	6048.689941
119.872398	9444.30957
120.044403	605724.3125
120.220901	9398.639648
124.0504	17021.779297
134.035202	12831.580078
135.873093	5770.569824
148.0616	19706.169922
149.045395	9182.120117
158.176498	6997.939941
176.056793	532367.0
262.544891	6189.009766
295.094086	364520.09375
313.105011	37898.0
330.005707	6312.299805
368.621613	5824.620117
379.913605	5935.009766
403.755615	6007.890137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115440
PEPMASS=442.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115440
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115440
SCANS=1663
58.9949	3707.909912
60.066002	3455.679932
61.833801	3466.409912
72.623299	3672.76001
92.049698	4258.790039
106.039703	6419.870117
108.055603	44769.648438
120.044296	216605.09375
124.050201	7797.160156
134.034805	5804.870117
148.062195	7933.149902
176.056595	203036.90625
295.093689	132225.09375
313.105194	13092.219727
330.551697	4869.22998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115442
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115442
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115442
SCANS=1664
52.6618	1793664.0
55.054001	7854572.0
56.049301	14892050.0
58.064899	5948075.0
69.069603	20193830.0
69.074303	3603985.0
70.064903	5266921.0
84.080498	96411824.0
84.0868	12023180.0
85.088303	44982848.0
85.094498	4715718.0
86.008904	1658289.0
86.096703	3877506.0
98.096901	2524354.0
98.890999	1898860.0
110.096497	3853239.0
112.111801	313095104.0
112.121399	24368510.0
112.125702	12062780.0
113.115196	5041914.0
128.062393	1615421.0
139.247604	1775628.0
139.996506	1714995.0
147.043793	13783710.0
150.608093	1715532.0
173.472702	4927595.0
197.059601	5311077.0
213.037796	4148557.0
241.0345	3407646.0
269.027008	37102552.0
270.032013	3199756.0
305.063293	1969001.0
331.170685	1775128.0
361.051605	2112576.0
362.062012	4194488.0
389.088898	2293886.0
474.1745	544803968.0
475.177887	20383090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115443
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115443
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115443
SCANS=1665
51.517399	2052931.0
55.0541	8747835.0
56.049301	10596340.0
58.064899	6893375.0
58.068001	2497714.0
63.230598	2333090.0
69.069603	17408830.0
70.065201	4935543.0
73.209297	2257015.0
84.080498	96214992.0
84.086899	11860120.0
85.088402	45002980.0
85.094597	5530021.0
86.096497	3313540.0
110.096397	3742145.0
112.111801	314232288.0
112.121498	23730920.0
112.125801	12906580.0
113.115601	4813715.0
147.0439	13882370.0
173.474899	10273640.0
197.060593	4034769.0
213.036896	3676513.0
269.027008	36878568.0
324.820709	2773469.0
325.739014	2453793.0
362.06311	4615782.0
474.17511	524526016.0
475.178497	22617020.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115446
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115446
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115446
SCANS=1666
50.0107	2062241.0
52.701599	1845731.0
55.054001	6692865.0
56.049198	15502820.0
58.064899	7483468.0
65.626198	1975483.0
69.069603	20874320.0
69.074203	4947289.0
70.064796	6625421.0
77.571198	1940503.0
77.8461	2141775.0
83.085297	2373017.0
84.080399	110193800.0
84.0868	12304830.0
84.089996	4275037.0
85.088303	51442560.0
85.094498	5823510.0
86.096603	3411501.0
98.096703	4234308.0
110.096199	5941631.0
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113.115097	7860397.0
118.217201	1855858.0
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197.058701	6712639.0
211.836395	2213114.0
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241.030594	2402377.0
269.027191	39694280.0
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361.053314	2109421.0
362.061096	3707880.0
389.838593	3054744.0
391.636505	2070480.0
474.174408	497614304.0
475.177612	28728480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115448
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115448
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115448
SCANS=1667
55.054298	5056110.0
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161.132095	2518881.0
173.500305	9609199.0
197.059204	7728411.0
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213.0392	3108649.0
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331.305695	2465798.0
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362.065002	3122955.0
389.25531	3389906.0
404.737915	3013221.0
474.174011	536641984.0
475.177094	23957700.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115450
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115450
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115450
SCANS=1668
50.409401	2508724.0
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85.088402	40638688.0
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112.111801	319619712.0
112.121399	22926040.0
112.125801	13092990.0
147.044006	14443430.0
173.503006	6204543.0
197.059799	6724893.0
213.038101	3007681.0
269.027191	40947300.0
280.613708	2458304.0
362.062408	4650092.0
474.17511	532908608.0
475.178894	12359300.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115453
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115453
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115453
SCANS=1669
131.284195	644404.125
131.512207	525845.875
146.366302	703257.6875
147.043793	3475666.0
173.501694	824937.875
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197.060501	825844.125
213.037094	905544.625
269.027008	34201600.0
362.0625	2259108.0
389.086212	3224308.0
474.174896	326262304.0
475.178314	62980180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115454
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115454
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115454
SCANS=1670
127.887398	1160413.0
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378.166809	1711843.0
389.084015	7084460.0
474.174988	417407008.0
475.178406	51733872.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115456
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115456
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115456
SCANS=1671
127.546501	1635399.0
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202.993195	2206771.0
269.0271	46327940.0
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389.086212	6250288.0
428.080902	2554295.0
474.17511	374087296.0
475.178314	27149360.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115458
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115458
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115458
SCANS=1672
134.004807	1975698.0
147.044495	3485469.0
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228.924393	2179457.0
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362.06601	3257196.0
389.085785	5025382.0
474.175201	333953088.0
475.178589	32272290.0
484.637787	2516748.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115460
PEPMASS=474.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115460
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115460
SCANS=1673
146.170105	2853128.0
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362.063812	2549418.0
389.085297	3656602.0
418.587799	2687701.0
474.174988	328080288.0
475.178406	29880050.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115461
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115461
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115461
SCANS=1674
55.0541	4124374.0
56.0494	6247879.0
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103.0177	849839.3125
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112.1119	136031008.0
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173.519394	1432343.0
197.060699	1085574.0
248.861099	609006.8125
269.02771	2944919.0
474.173187	1836157.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115463
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115463
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115463
SCANS=1675
53.042198	738155.125
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203.584	822409.1875
269.026703	4987717.0
447.690887	762649.125
474.174011	2652669.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115465
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115465
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115465
SCANS=1676
55.0541	6960091.0
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130.531204	917279.8125
147.043793	4992877.0
160.372604	975047.1875
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175.911301	912136.0
213.035004	1019772.0
269.02771	3597796.0
386.550598	928722.375
474.174286	1972844.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115467
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115467
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115467
SCANS=1677
54.0457	821151.125
55.054001	6570025.0
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121.027901	1244573.0
142.262405	724202.1875
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173.498001	1899985.0
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231.014801	705108.1875
249.0215	732822.625
269.026703	4776117.0
316.467194	662895.6875
339.378601	881020.0
424.379913	798911.375
474.173706	2239704.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115468
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115468
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115468
SCANS=1678
55.0541	5528996.0
56.049301	8122712.0
58.064999	4280695.0
69.069603	9125327.0
70.065002	3051798.0
83.980301	1228444.0
84.080498	52495968.0
85.083298	1678393.0
85.088402	23772590.0
85.193703	1132979.0
86.096298	2114054.0
89.444504	855160.125
98.096298	1977817.0
100.807098	797131.875
110.096298	2660027.0
111.958199	3325501.0
112.111801	173559600.0
112.271202	3164498.0
116.682098	984560.625
118.3293	930320.6875
126.7183	980307.375
139.261002	894507.8125
147.043793	5638366.0
173.497101	1736774.0
197.059692	1060797.0
214.560501	848388.875
269.027588	3302471.0
353.758698	1083406.0
474.1763	3265862.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115470
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115470
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115470
SCANS=1679
127.038002	606047.5
140.4104	635074.375
147.044098	1967360.0
149.290497	705845.875
155.686798	819494.1875
190.610001	806390.375
215.096497	961630.625
244.352493	942353.8125
269.027313	20518950.0
289.613708	934969.0
313.144592	904716.625
389.087799	2606233.0
472.816193	1790900.0
474.175507	287581600.0
475.180908	5254310.0
475.501404	1288690.0
475.572388	1367419.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115472
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115472
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115472
SCANS=1680
127.257301	594701.625
127.473999	480119.1875
127.934898	474235.5
147.044098	1739334.0
148.761597	606199.3125
179.665207	624707.125
180.311203	590320.375
216.765503	636064.3125
269.026886	15949750.0
348.870514	766855.6875
362.062103	1033818.0
389.085297	1907896.0
417.052185	819090.375
472.821991	1665382.0
474.174408	249364304.0
475.176514	4220691.0
475.570892	1521980.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115473
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115473
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115473
SCANS=1681
137.428696	620079.6875
147.044006	2376375.0
173.519897	1398082.0
180.837799	869654.3125
182.761002	691344.875
245.462097	762672.5
269.026703	17065860.0
362.062286	1418212.0
389.084991	2284605.0
417.062592	1390096.0
472.763	1403658.0
472.836609	2470851.0
474.174286	274077088.0
475.177704	6677844.0
475.559387	2287076.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115475
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115475
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115475
SCANS=1682
125.747902	630985.625
135.455902	737998.3125
147.044907	1918517.0
155.2108	680535.625
173.518204	1707817.0
203.179504	799559.3125
269.027405	22114300.0
355.263306	959912.625
362.059906	1314718.0
372.361511	875958.625
376.676086	905142.875
389.085907	2927498.0
472.816895	1563452.0
474.17569	333355584.0
475.179413	6728394.0
475.57019	1739924.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115477
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5388 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115477
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115477
SCANS=1683
147.044006	1962089.0
182.9505	688586.625
202.268997	809760.5
212.981995	762170.5
269.027008	20220050.0
314.916107	873517.0
362.062012	1442619.0
389.085785	2074508.0
472.825104	1888904.0
474.175415	269464192.0
475.178986	6514564.0
475.57019	2080617.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115479
PEPMASS=400.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=mepacrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115479
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115479
SCANS=1684
53.002102	282161.3125
55.017899	85833.109375
56.0494	228624.5
58.064999	1807782.0
58.068699	316590.5
67.0541	276294.09375
69.064903	333117.5
69.069702	9506069.0
69.074402	1443873.0
69.076698	341862.5
70.065201	96057.882812
70.073402	96280.132812
71.073097	58177.398438
72.080498	799300.375
74.091103	271118.90625
74.096199	7481961.0
74.101501	1022942.0
74.103996	304647.8125
75.099602	54027.859375
78.193604	54122.0
84.080597	3035158.0
84.086998	361676.1875
84.603401	58511.71875
86.096199	35753680.0
86.102798	4198276.0
86.105904	1285858.0
87.099602	362554.8125
94.7033	44809.558594
98.096298	4179078.0
98.104301	406168.90625
99.1045	123931.601562
100.1119	488074.0
112.112	1475244.0
112.121399	120247.0
113.120499	108944.398438
114.127502	352854.59375
140.143402	917014.3125
142.158997	99648248.0
142.172897	5510853.0
142.178497	3138083.0
143.162399	1778569.0
143.176193	83999.382812
157.170105	2104655.0
165.576096	56557.910156
173.478394	92458.679688
201.034393	2196575.0
201.056503	81584.132812
201.610596	98173.023438
202.111694	3616555.0
202.134796	135026.59375
215.049698	147432.59375
216.045303	6997025.0
216.070007	235619.703125
217.050003	113910.101562
221.072296	92871.09375
227.037506	145771.296875
228.045395	450560.09375
229.029297	1595047.0
229.054504	395376.3125
230.061996	105390.796875
235.087097	192159.203125
236.095306	509988.8125
239.038101	124068.898438
240.045395	1893602.0
241.052597	123275.0
242.061996	88578.851562
243.0448	283457.3125
243.071503	101380.296875
244.052399	27712010.0
244.096603	747664.6875
245.055695	887236.1875
253.053696	204567.703125
255.036301	68062.460938
255.071106	105123.398438
256.040405	223040.796875
256.0755	101945.398438
257.048615	1598292.0
258.056213	335767.6875
259.063904	15398900.0
260.067108	451628.8125
269.048004	389044.09375
270.061096	108857.0
271.064209	4299466.0
272.068787	109949.203125
283.064209	318757.3125
284.074188	117756.296875
285.080109	550534.3125
297.081909	69787.40625
311.096405	160148.203125
312.102509	148817.40625
327.127014	39030992.0
328.13031	1585457.0
400.216705	48594088.0
401.219604	2686291.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115480
PEPMASS=400.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=mepacrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115480
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115480
SCANS=1685
53.002102	316939.8125
54.657001	59634.101562
56.0495	156685.703125
56.0522	96519.398438
58.064999	2039045.0
58.0686	319489.5
67.053902	244743.40625
69.069603	10310610.0
69.074402	1486120.0
69.076599	379894.1875
70.065201	134314.296875
70.073196	100420.796875
71.073196	134868.296875
72.080498	793059.3125
73.344597	82998.039062
74.096199	8763020.0
74.101501	1153307.0
74.103897	341489.1875
75.0998	105613.796875
84.080498	3320862.0
84.086899	386732.90625
86.096199	39421888.0
86.102699	4330922.0
86.105797	1502202.0
87.099701	282336.40625
89.2379	85950.132812
98.096199	4763422.0
98.104202	420112.8125
99.104797	101296.0
100.111801	609382.625
112.1119	1581370.0
112.121101	140887.796875
113.120102	176352.0
114.127602	348863.59375
140.143295	971818.6875
142.158905	110818496.0
142.172897	5682689.0
142.178497	3601299.0
143.162399	2185392.0
157.169998	2548617.0
157.185699	127300.796875
201.034302	2714821.0
202.111496	5455755.0
209.082596	71461.5
216.045197	8336937.0
216.080994	236181.296875
217.0495	177778.09375
221.073105	109562.796875
227.037796	89409.851562
228.045303	453132.0
229.029099	1935118.0
229.054504	383019.6875
230.032898	98257.789062
230.059006	88925.34375
235.087097	210470.796875
236.095306	564574.5
239.038193	130995.5
240.045197	2233149.0
241.052307	164294.59375
242.062195	91343.960938
243.044495	298812.8125
243.070908	181866.40625
244.052307	32661270.0
244.096695	952940.875
245.055603	992960.375
253.052795	255163.296875
255.032898	91612.367188
255.071594	112840.796875
256.040588	203089.296875
257.048401	1769751.0
258.055786	355430.09375
259.063812	18107030.0
259.112701	475294.6875
260.066315	564222.875
269.048004	520851.59375
270.056091	152972.09375
271.063995	5076303.0
272.068512	139350.5
283.064697	365192.5
284.073914	141098.59375
285.079895	641142.875
297.082306	123501.398438
311.09549	89964.976562
312.102692	117073.5
327.126709	46522048.0
328.130096	2109303.0
400.216492	59352328.0
401.219604	3104038.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115482
PEPMASS=400.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=mepacrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115482
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115482
SCANS=1686
53.002102	315434.40625
56.049599	160896.40625
56.052399	79403.539062
58.064999	2107434.0
58.068699	401808.0
65.805397	60092.628906
67.054199	258763.5
67.0578	120761.796875
69.069702	9685689.0
69.074501	1473756.0
69.076698	338963.8125
70.073097	86441.242188
71.073196	140073.09375
72.080597	798840.6875
72.085503	111852.398438
74.091103	259565.5
74.096298	8216783.0
74.101501	1131809.0
74.103996	318365.1875
84.080597	3209068.0
84.086998	371632.5
85.083801	83245.726562
86.096298	37244560.0
86.102798	4367088.0
86.105904	1351161.0
87.099701	355410.0
98.096298	4237396.0
98.104401	400673.40625
98.107903	88620.84375
99.104599	120728.203125
100.1119	506534.3125
112.112099	1395325.0
112.121498	118651.296875
113.120102	119834.703125
114.1278	378766.6875
140.143494	881772.8125
142.158997	104310896.0
142.173004	5876796.0
142.178406	3346978.0
143.162506	2082513.0
143.176193	112525.203125
157.170105	2534107.0
157.185806	91332.296875
173.477798	167448.40625
201.0345	2461295.0
201.057098	99419.976562
202.111694	3905982.0
215.050201	142338.796875
216.045395	7360207.0
216.070496	256419.90625
217.048294	250616.59375
221.072906	89970.796875
227.039001	105102.101562
228.045502	472412.8125
229.029297	1498528.0
229.054306	364620.09375
230.062607	119202.296875
235.087494	183010.40625
236.094803	511706.0
239.040207	102047.601562
240.045395	2092171.0
241.052902	131636.296875
242.062302	82263.8125
243.0448	298469.90625
243.071396	155741.59375
244.052597	30474460.0
244.096695	896513.8125
245.055695	1028308.0
253.055603	160243.09375
256.041595	226272.40625
257.048706	1571819.0
258.056091	289056.40625
259.063995	15438120.0
260.067108	445137.90625
269.048492	399471.8125
270.05481	94666.140625
271.064087	4400322.0
272.066589	215399.296875
283.064301	309904.1875
284.076385	132378.296875
285.0802	708828.8125
311.094788	126781.898438
312.101898	110713.601562
327.127014	42604520.0
328.13031	1815455.0
400.216797	58315848.0
401.219788	2631617.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115484
PEPMASS=400.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=mepacrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115484
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115484
SCANS=1687
53.002102	245692.5
56.049301	222215.0
58.064899	1647208.0
58.0686	286785.3125
59.8535	62823.210938
61.902802	65275.71875
63.551102	63300.75
64.391296	63707.898438
66.845398	66630.382812
67.053902	230864.0
69.069603	8685483.0
69.074303	1253794.0
69.0765	318685.6875
70.0653	96669.09375
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71.073097	92626.0625
72.080498	679823.1875
74.091103	261663.203125
74.0961	7035171.0
74.101402	923570.3125
74.103897	293424.09375
84.080498	2893504.0
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86.0961	33536770.0
86.102699	3803084.0
86.105698	1226360.0
87.099503	294650.5
98.0961	3627645.0
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100.111801	520751.5
112.111801	1365214.0
112.1213	83006.726562
113.119904	184131.296875
114.127403	391039.40625
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142.158798	98749728.0
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143.162201	1689784.0
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201.034103	2294447.0
201.610504	102096.5
202.111404	3633787.0
215.050507	86722.132812
216.044998	6880743.0
217.048203	120791.703125
227.037994	136121.5
228.045197	401634.3125
229.029099	1314399.0
229.054398	319483.8125
230.060104	143761.296875
235.087997	152142.703125
236.094894	547010.3125
239.038605	152829.296875
240.044998	1779469.0
241.053207	152913.203125
242.063004	110716.5
243.045197	257038.0
243.070297	145784.796875
244.052094	28457640.0
244.096298	790910.125
245.055298	773839.6875
253.053207	245222.09375
255.071793	85764.710938
256.04129	252714.5
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258.056793	283218.6875
259.063599	15728980.0
260.066589	341375.5
269.047791	357287.3125
270.058014	100170.398438
271.063812	4390186.0
272.066895	112356.898438
283.064789	272492.8125
284.076599	112269.0
285.079498	665982.625
297.081787	122708.898438
311.095306	132719.0
312.103302	148296.40625
327.126495	42112960.0
328.129395	1603526.0
400.216095	58355368.0
401.219208	2713274.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115485
PEPMASS=400.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=mepacrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115485
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115485
SCANS=1688
53.001999	233821.5
55.5172	64273.378906
56.049599	134879.40625
58.064999	1560578.0
58.0686	271252.6875
65.095596	49478.859375
67.054001	238981.203125
67.798698	60443.371094
69.069603	7405805.0
69.074303	1093081.0
69.076599	265500.3125
70.0653	103614.203125
70.073097	106011.5
70.419899	57083.859375
71.072899	63901.609375
72.080498	693450.1875
74.096199	6129328.0
74.101402	809425.3125
74.103897	238252.09375
84.080498	2429402.0
84.086899	274168.5
86.096199	28603280.0
86.102699	3235977.0
86.105797	992194.0
87.099503	363557.8125
95.679604	52567.769531
98.096199	3255656.0
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100.111801	364221.8125
112.1119	1109269.0
112.121201	89125.703125
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140.143295	680653.0
142.158905	81238840.0
142.172806	4385723.0
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143.162201	1589628.0
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201.034302	2015419.0
202.111496	3138132.0
209.084793	67655.671875
213.033798	59089.488281
216.045197	6091726.0
216.081299	160552.296875
217.048904	139297.90625
221.072495	130448.296875
227.038193	86667.0625
228.045303	391358.09375
229.029205	1155526.0
229.054092	297984.6875
235.086899	193135.5
236.094894	413615.09375
239.037094	90452.851562
240.044998	1606126.0
241.052704	109608.898438
242.062393	76015.90625
243.044601	173170.09375
243.070099	86720.59375
244.0522	24116250.0
244.096603	676147.875
245.055496	759673.875
253.053696	145352.5
256.039612	169162.203125
257.048309	1285328.0
258.055695	250886.796875
259.06369	12484500.0
260.066498	431276.40625
269.048004	293898.40625
270.057587	74791.171875
271.063904	3505731.0
272.066498	106879.101562
283.06369	219266.796875
284.0737	160319.09375
285.079712	536874.5
297.080597	103440.5
311.095886	180185.203125
312.103912	106286.203125
327.126709	33908560.0
328.129791	1395207.0
400.216309	48234500.0
401.219513	2629854.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115487
PEPMASS=400.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=mepacrine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115487
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115487
SCANS=1689
113.728401	10411.629883
140.143204	164109.59375
142.158905	8403860.0
142.172806	698638.3125
142.178802	264366.5
143.162201	113483.296875
153.600601	12260.400391
157.169907	605406.875
157.186096	46679.019531
158.174393	8608.429688
173.496307	16954.900391
201.035202	60661.890625
201.610306	17421.619141
202.111496	476289.6875
202.135101	24154.400391
216.0495	14672.19043
227.044601	9659.370117
229.030106	61421.300781
242.036896	13499.639648
243.046097	40771.410156
244.052902	32766650.0
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245.055801	649218.8125
245.087204	23354.419922
257.049286	11734.55957
259.063904	1378724.0
259.097992	44521.148438
260.067688	17164.650391
271.065613	35859.710938
283.065796	10193.410156
285.080688	11536.530273
292.15921	24807.769531
312.103607	42480.78125
325.112213	12605.75
327.126892	49018100.0
327.173096	1586236.0
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328.1297	1261032.0
328.178406	31071.019531
365.09201	10873.049805
387.564087	11541.419922
400.216888	25066210.0
401.219788	3101977.0
401.285797	56561.601562
401.315186	77576.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115489
PEPMASS=400.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=mepacrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115489
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115489
SCANS=1690
58.064999	11154490.0
69.069603	49654912.0
69.639397	3265512.0
72.080597	5781855.0
74.096199	51132968.0
84.080498	25568140.0
85.992302	5017933.0
86.096199	214182800.0
86.203003	3341670.0
98.0961	19496920.0
100.111801	4077356.0
112.112198	5982225.0
120.529099	2356632.0
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142.158798	684508096.0
142.372803	3996551.0
142.386993	11127980.0
149.475906	2324375.0
157.169098	5337588.0
201.034698	4575150.0
202.111404	56457520.0
216.045105	15187840.0
229.026993	3792085.0
244.052307	65977280.0
259.063202	17419710.0
263.866791	2554623.0
327.126495	51607520.0
400.216705	6448791.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115491
PEPMASS=400.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=mepacrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115491
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115491
SCANS=1691
55.2616	2922910.0
55.540199	2816801.0
58.064899	10889290.0
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72.080299	5419705.0
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100.111397	5958893.0
112.111801	9573217.0
140.142593	5893016.0
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142.158707	630053696.0
142.385696	9641292.0
157.169296	6570253.0
179.110199	3103660.0
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201.034698	3800610.0
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244.052094	63545560.0
244.077194	4059605.0
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271.062897	5962791.0
278.040314	3140396.0
292.461609	3199769.0
316.917114	3369044.0
327.125793	50319688.0
400.217194	5922721.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115492
PEPMASS=400.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=mepacrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115492
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115492
SCANS=1692
58.064999	11560190.0
69.069702	79748968.0
72.080704	6270274.0
74.096199	65110592.0
84.080597	31627690.0
85.9925	5956960.0
86.096199	274817504.0
86.197601	2870541.0
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100.1119	3430985.0
112.1119	7989650.0
140.143295	7259064.0
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142.158905	845614976.0
142.386307	10475950.0
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157.170303	5293721.0
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201.034698	8878250.0
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309.237	2913654.0
327.126587	55423660.0
344.15509	2758475.0
391.174988	3004362.0
400.215607	8281965.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115494
PEPMASS=400.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=mepacrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115494
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115494
SCANS=1693
57.314301	3245400.0
58.007599	2727130.0
58.0648	16063340.0
58.3312	3202716.0
65.568199	2817033.0
69.069504	71645808.0
71.437202	2934979.0
72.080399	6244295.0
74.0961	57749960.0
84.080399	25135630.0
85.991898	5416320.0
86.0961	295639904.0
86.202599	4282887.0
98.0961	29555670.0
100.111099	4151923.0
112.111603	9117592.0
114.127098	3470873.0
140.143097	8419636.0
141.698303	3543144.0
141.922897	3108082.0
141.938507	10346730.0
142.1586	694540480.0
142.385101	5420969.0
156.074905	3358102.0
157.169693	3282180.0
173.515198	3661943.0
201.032806	6134715.0
201.608398	4173571.0
202.111206	62399072.0
202.129196	3390630.0
216.0448	20094480.0
240.0439	4715642.0
244.052002	57436968.0
259.063293	28442790.0
271.062805	5807068.0
273.196594	3218594.0
322.167999	3015921.0
327.12561	49586480.0
400.214386	4551209.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115496
PEPMASS=400.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=mepacrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115496
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115496
SCANS=1694
56.049301	4649334.0
58.065102	12893940.0
58.068001	3101981.0
69.069801	56092960.0
72.080803	5721436.0
74.014503	3702165.0
74.096298	51319460.0
76.6465	3099545.0
84.080704	24992420.0
85.992798	4193051.0
86.096298	223653104.0
86.202698	3569958.0
98.096298	22247700.0
112.112198	4842185.0
140.143295	4270751.0
141.939697	9159584.0
142.158997	551872576.0
142.384796	6163202.0
157.170395	4571204.0
158.206207	3162556.0
201.0354	7892625.0
202.111694	63182792.0
216.045197	20348080.0
244.052399	49955080.0
259.064697	18267960.0
271.065399	6395063.0
327.126892	40271240.0
372.492615	4344864.0
400.212097	6371952.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115498
PEPMASS=400.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=mepacrine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115498
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115498
SCANS=1695
112.112198	77097.039062
133.5047	46251.53125
140.143295	1859873.0
141.698502	80243.132812
141.935593	807023.6875
142.158905	85705984.0
142.3396	57458.03125
142.374695	191522.40625
142.390305	589170.8125
143.161499	58741.589844
147.869202	74894.21875
150.325806	48110.878906
157.169907	6412986.0
167.083496	60516.238281
201.0354	233680.09375
202.111496	1096352.0
229.029297	131312.0
242.994095	133541.90625
243.018494	83574.976562
243.045593	211166.40625
243.550797	1359403.0
244.052704	189113904.0
244.539398	347066.6875
244.573303	893048.1875
245.055206	225769.59375
245.090195	96949.09375
245.118195	130430.703125
259.063904	7033480.0
271.06601	74852.890625
310.079407	63053.019531
325.481598	128018.898438
325.522614	128823.203125
326.348389	1412653.0
327.126709	227102000.0
327.882294	373654.5
327.934814	874713.375
328.129486	329261.8125
328.742615	102897.898438
328.784393	134666.09375
364.270813	82046.757812
399.163696	465682.3125
400.216705	82174816.0
401.219788	1907505.0
401.309692	259765.59375
402.462402	73652.0625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115500
PEPMASS=400.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=mepacrine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115500
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115500
SCANS=1696
106.780403	1319418.0
110.505699	1606190.0
128.531799	1717077.0
140.143204	8493598.0
142.158707	246434800.0
150.298798	2214199.0
152.182693	1852748.0
156.383408	2270233.0
157.1698	18733590.0
193.470901	2190185.0
201.610794	3202116.0
202.111206	77646416.0
244.052399	558653504.0
259.063599	16736170.0
310.474792	2783233.0
318.43689	2323093.0
326.339813	2573856.0
327.126495	588229632.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115502
PEPMASS=400.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=mepacrine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115502
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115502
SCANS=1697
113.955299	1901160.0
121.195198	2219631.0
140.1436	6382662.0
142.158905	257400496.0
152.615601	2141567.0
157.170105	22822820.0
161.740204	2115274.0
162.111603	1919259.0
165.302399	2172092.0
173.499802	3511846.0
190.324493	2213080.0
202.111496	101552496.0
222.624207	3411227.0
244.052597	533055808.0
259.063599	18040840.0
327.126312	609740032.0
336.727692	2570483.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115503
PEPMASS=400.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=mepacrine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115503
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115503
SCANS=1698
117.011703	1247229.0
129.171997	1549122.0
132.442505	1397616.0
140.142899	5932483.0
142.158798	239145696.0
150.021301	1501642.0
157.1698	17552610.0
188.399094	2155407.0
197.582993	1912310.0
201.612305	2114223.0
202.111496	70174624.0
244.052505	507452096.0
259.06369	14235050.0
319.121704	1936698.0
327.126312	565229120.0
391.402191	1934060.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115505
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115505
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115505
SCANS=1699
56.0495	11579.030273
57.057201	13663.30957
58.064999	16622.689453
68.934303	6209.759766
69.021896	5087.700195
70.064796	61008.101562
72.0756	31266.410156
72.080399	887670.375
72.085503	128926.5
72.087997	33190.929688
73.0839	8223.780273
76.525398	5993.22998
91.0541	9554.379883
102.663101	5351.129883
114.200798	5748.47998
167.055893	10097.179688
173.498306	7275.140137
205.101807	24124.080078
207.080704	6156.899902
223.063507	26612.910156
225.042496	30842.519531
255.117004	6205.009766
284.860901	6062.779785
296.718597	6594.120117
298.138	7007.600098
299.06311	13170.200195
406.194	907785.3125
407.196899	66253.882812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115507
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115507
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115507
SCANS=1700
56.0495	11960.009766
57.0574	10645.110352
58.065102	12233.860352
61.048801	5318.930176
70.064796	44843.5
72.0756	32621.580078
72.080498	906722.625
72.085503	131200.40625
72.087997	35832.378906
73.084198	11064.25
73.7034	6033.089844
85.571602	6299.97998
91.054199	6536.319824
103.646004	5543.220215
103.7229	6029.089844
142.279495	5261.180176
147.643097	5817.709961
155.059204	6378.259766
163.030701	7493.200195
167.056793	13071.820312
173.475296	9628.530273
203.085907	7399.830078
204.094498	8801.429688
205.100693	21010.779297
214.152496	6959.810059
223.063599	25926.769531
225.043198	45507.46875
253.100906	8705.879883
254.110794	9661.519531
297.0849	8685.219727
299.06369	14207.290039
406.194092	843421.375
407.197601	72652.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115509
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115509
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115509
SCANS=1701
56.049702	8337.230469
57.057301	13113.349609
58.065201	12945.05957
70.064796	50708.519531
72.0756	27847.679688
72.080498	794915.375
72.085503	106913.203125
72.087997	30272.380859
73.084	10161.459961
74.423203	4868.410156
84.608002	4945.02002
91.054199	6683.47998
121.302002	6355.02002
163.031006	16450.140625
167.055099	21055.650391
174.237	4926.970215
188.207993	6148.600098
191.085098	9380.929688
204.046707	5041.350098
205.101303	22422.890625
207.035599	6177.200195
223.063797	37940.648438
225.042999	60714.988281
227.023193	5791.109863
253.103897	8595.150391
297.082306	15746.730469
299.0625	24285.669922
336.724487	5611.879883
406.194214	1058173.0
407.145691	6738.180176
407.19751	91808.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115511
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115511
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115511
SCANS=1702
56.0495	10062.330078
56.0783	6105.109863
57.057201	12217.25
58.065201	10878.299805
58.068001	6627.629883
70.064903	41510.019531
71.629402	5959.720215
72.0755	27589.439453
72.080399	788723.125
72.085503	116550.796875
72.087997	26580.570312
73.084503	6610.830078
85.303001	5577.430176
87.083298	5548.200195
91.053802	9497.919922
100.964699	4936.75
104.335701	5481.950195
156.919403	5397.5
163.031204	6205.799805
167.055298	19143.779297
172.190598	5752.810059
176.709198	5907.410156
186.965698	5635.600098
205.101105	27897.939453
223.063293	31445.009766
225.042694	64637.691406
227.0242	7811.609863
253.102097	6774.850098
297.079315	7855.080078
299.061493	17443.339844
318.190186	5689.649902
406.193909	1064449.0
407.197113	82444.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115512
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115512
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115512
SCANS=1703
56.049599	10216.610352
57.057499	9590.070312
57.9995	5364.060059
58.065102	12077.629883
62.947701	5533.669922
70.064903	40954.410156
70.329803	5562.850098
72.0756	26185.380859
72.080498	740204.6875
72.085602	101700.398438
72.088097	30828.769531
74.725502	6190.580078
77.364799	4837.649902
80.947998	6289.25
91.054398	5533.799805
128.455307	5528.009766
130.429794	5743.930176
167.055298	27921.359375
173.497299	10454.139648
175.702896	5182.25
191.086105	6627.52002
205.102097	17145.269531
207.081497	6950.129883
223.063995	37261.691406
225.043304	51670.910156
226.042999	6447.0
227.0215	6861.700195
242.108795	8285.769531
254.106903	7725.040039
262.683014	5244.529785
297.084595	10197.349609
299.063293	17774.509766
319.475311	6228.549805
406.194214	690904.6875
407.197815	54440.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115514
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115514
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115514
SCANS=1704
140.2005	3436365.0
141.763306	3681416.0
146.126205	3568818.0
146.1866	3499444.0
148.393402	3958834.0
154.284607	4613663.0
163.030594	12864600.0
167.085907	4966742.0
205.101303	26842460.0
209.097	6067846.0
241.078796	4560961.0
247.113693	8368204.0
283.089508	14558520.0
325.1604	12763060.0
361.136993	37729700.0
370.218201	27457970.0
371.217102	5142520.0
406.194611	269781888.0
407.196808	17564740.0
409.955505	4774178.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115516
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115516
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115516
SCANS=1705
112.319397	3519038.0
114.148697	3361917.0
124.540398	3685780.0
139.844299	3751151.0
163.032394	7654251.0
173.475403	10875330.0
205.101593	26402320.0
241.078201	9461894.0
247.112305	18457990.0
283.088287	14723120.0
291.574402	6907451.0
298.138794	6248292.0
325.159607	17180500.0
361.136597	34656248.0
370.217102	31191340.0
370.267395	7322323.0
406.194702	292466912.0
407.197906	16259220.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115518
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115518
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115518
SCANS=1706
116.4496	3527999.0
121.041901	3643713.0
144.137802	3819827.0
163.030899	9630426.0
167.084503	6280598.0
173.500504	12837400.0
190.705002	5187964.0
205.100906	28885010.0
205.883194	4670868.0
241.079498	5729732.0
247.111893	14668770.0
283.090607	14283690.0
298.138	10369900.0
325.15979	12475110.0
361.136414	31123390.0
370.217804	28140470.0
380.055298	5697608.0
390.203491	5504278.0
406.194397	240104704.0
407.1987	12843190.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115519
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115519
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115519
SCANS=1707
107.803497	2925447.0
117.477402	3406320.0
146.709396	4099566.0
163.032303	8482611.0
205.101303	21614920.0
220.942902	5415837.0
247.113007	9025889.0
283.089294	15177810.0
325.160797	12097600.0
345.629608	5446361.0
361.1362	34198928.0
370.218109	32826590.0
406.194305	206124896.0
407.197388	10991930.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115521
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115521
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115521
SCANS=1708
108.027496	2756611.0
126.969803	3040523.0
146.146103	3652938.0
173.498993	11863840.0
187.024399	3920509.0
187.375595	3516746.0
205.100998	21453500.0
221.0952	4679176.0
247.112198	10463530.0
283.088715	13075730.0
287.380402	3857953.0
325.160309	9924206.0
361.135712	31336080.0
370.217285	18446470.0
376.835999	4136909.0
406.194489	193595904.0
407.195709	10988100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115523
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115523
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115523
SCANS=1709
56.0494	3472714.0
57.057201	5450137.0
58.064899	5272254.0
70.064903	17062990.0
71.995399	1833340.0
72.000801	6888016.0
72.080597	323902496.0
72.156097	909621.125
72.1633	8225562.0
78.779503	716793.875
87.804703	663213.375
91.054199	3181213.0
106.676498	769772.375
108.081299	718680.875
163.031296	2062386.0
183.825607	748174.375
190.078293	937074.875
190.481796	704376.125
192.570404	764405.125
205.101501	2912030.0
406.194489	11658950.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115524
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115524
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115524
SCANS=1710
52.072201	1128995.0
55.969101	1029246.0
56.049198	3169116.0
57.056999	6111036.0
58.064899	5766364.0
70.064796	19887820.0
71.996399	2262976.0
72.000801	8471186.0
72.007202	1426609.0
72.080498	368125312.0
72.157799	3237321.0
72.162804	6703160.0
72.166702	1253019.0
91.053802	3631480.0
101.692703	1154791.0
107.049202	1876932.0
129.826096	1212311.0
163.031097	1638246.0
167.085403	1567599.0
173.515106	2243678.0
204.091095	1253394.0
205.101105	4349857.0
406.194	10356650.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115526
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115526
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115526
SCANS=1711
56.049301	3609600.0
57.057201	3838258.0
58.064999	5281802.0
60.2701	921981.5
64.558197	1001633.0
68.939003	1013737.0
70.064903	14673520.0
71.999901	3810223.0
72.003601	1528420.0
72.080498	310224192.0
72.159203	1946214.0
72.163597	2426896.0
82.775299	922033.375
91.054001	3561069.0
102.353699	903834.125
107.049004	1422324.0
108.559601	909946.125
163.031296	1779895.0
168.984604	913771.0
201.636398	1020974.0
205.101303	3213299.0
245.766998	972836.3125
250.726395	1047932.0
304.059692	931893.125
347.108093	913685.875
406.193909	7601449.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115528
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115528
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115528
SCANS=1712
56.049301	3174379.0
57.057098	4695244.0
58.064899	4241712.0
70.064903	16582190.0
71.990898	860268.8125
71.999702	3545480.0
72.005203	1082476.0
72.080498	272844512.0
72.164101	2901863.0
91.0541	2738942.0
107.049004	1114892.0
117.070396	916777.5
128.062607	688150.0
142.126099	826705.875
163.031494	1036368.0
163.8125	828408.125
190.076706	999260.3125
204.093597	1135295.0
205.101303	2876488.0
315.471497	851605.6875
406.194611	7759186.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115529
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115529
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115529
SCANS=1713
56.049301	2898816.0
57.057098	3982165.0
58.064899	5103049.0
70.064796	16416730.0
71.999397	1974235.0
72.080498	315632704.0
72.158897	1021620.0
72.163399	1845176.0
91.0541	3995927.0
107.048698	1684404.0
128.062393	1418435.0
143.667297	903145.3125
144.847702	999591.875
163.030701	1095987.0
173.519302	913423.125
203.086594	1095359.0
205.101196	2699096.0
309.408691	1041856.0
358.595795	919633.375
406.194	5171831.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115531
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115531
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115531
SCANS=1714
120.473099	781198.8125
163.030899	2362847.0
167.0849	1447656.0
173.518707	2107098.0
193.457108	916661.625
205.101196	6583026.0
209.096802	1374942.0
219.115295	1298335.0
241.078903	1878713.0
247.111893	2914649.0
283.089111	4666635.0
298.136108	1867722.0
325.160187	5808328.0
361.136597	9661239.0
370.217499	8020446.0
406.194885	117995200.0
407.198303	3235860.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115533
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115533
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115533
SCANS=1715
109.620697	647120.0
119.405296	749670.625
126.756798	822533.125
153.046707	863949.1875
153.520004	795996.375
161.689804	833973.125
163.030304	2406211.0
205.101105	5228484.0
205.753494	848213.375
209.097595	984415.5
227.064499	1078863.0
247.111801	3372890.0
260.7341	1116248.0
283.089111	4090060.0
298.136688	1770972.0
302.789398	889274.8125
325.159088	3564099.0
361.136108	10291230.0
370.218201	7581943.0
406.194794	130050304.0
407.198303	2705154.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115534
PEPMASS=406.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115534
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115534
SCANS=1716
106.547096	805231.875
133.030899	816673.625
144.131607	806604.8125
146.487595	983335.0
163.031006	4436132.0
167.085907	1453643.0
173.499207	2217652.0
196.885803	1029279.0
205.101303	9185568.0
209.095398	2786254.0
241.078598	2711896.0
247.112701	3411069.0
283.088989	6663493.0
298.134796	2132687.0
325.160187	4837625.0
361.13681	14621370.0
370.218292	10997050.0
387.922913	1501715.0
406.194885	180518592.0
407.197601	4465486.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115536
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115536
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115536
SCANS=1717
106.466698	891632.1875
113.326599	696326.375
115.434303	621154.875
121.431503	911264.375
125.248299	786950.3125
140.899506	812894.5
145.563293	940601.125
146.1548	865456.5
147.359802	984418.3125
163.030807	3371857.0
167.084595	1077656.0
205.1017	7636373.0
231.116394	1279492.0
241.079498	1709314.0
247.112106	3745191.0
283.088898	4760049.0
325.160492	4724397.0
330.928009	1232089.0
361.136505	10490990.0
370.218201	5516218.0
406.194702	112837296.0
407.197906	2010972.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115538
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Toremifene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115538
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115538
SCANS=1718
118.065201	721097.8125
120.325699	675154.6875
150.3479	855996.5
163.030701	2363658.0
167.0858	1651111.0
205.101501	6378749.0
209.095505	975208.625
241.077698	2079970.0
247.112396	3033970.0
278.0065	1130011.0
283.0896	4262089.0
290.602386	1262421.0
298.137207	1260875.0
310.935699	1126247.0
325.158813	3842978.0
361.13681	9776035.0
370.21759	6677581.0
406.195007	90567680.0
407.200104	2746329.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115539
PEPMASS=466.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115539
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115539
SCANS=1719
123.353897	35162.96875
123.3993	32575.640625
143.161896	40292.578125
161.095398	40054.679688
173.474899	98779.601562
236.254196	47798.769531
252.457108	47785.539062
311.949097	47961.300781
319.243988	91067.773438
337.25351	990213.3125
338.256195	126719.703125
355.264191	1227537.0
356.268005	84910.65625
373.274994	1077990.0
412.286011	17406190.0
413.289093	1455292.0
430.296387	43718040.0
431.299805	2389316.0
448.307312	23190160.0
449.310608	1377206.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115541
PEPMASS=466.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115541
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115541
SCANS=1720
146.205795	243977.09375
160.960693	213380.59375
173.500595	568273.1875
177.429001	203204.703125
201.075699	233715.90625
337.253906	947311.375
355.264313	2384045.0
363.912109	248423.703125
373.275208	1656552.0
412.286102	28522640.0
413.289612	2677015.0
430.296509	130244400.0
431.299896	7745255.0
448.307312	125784600.0
449.310394	5292055.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115543
PEPMASS=466.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115543
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115543
SCANS=1721
123.132896	325060.40625
124.789803	276707.5
143.239594	350196.1875
191.277893	323564.1875
192.411697	378721.90625
223.6418	480287.6875
237.244705	365187.6875
245.657196	402345.1875
288.790405	460814.5
337.254913	891197.1875
355.264893	1380397.0
373.276093	1626363.0
412.287201	19097680.0
413.291504	2119033.0
429.342407	402006.0
430.298004	93165344.0
431.300598	6518515.0
448.308594	101688096.0
449.312195	3600645.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115545
PEPMASS=466.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115545
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115545
SCANS=1722
53.960602	241459.0
55.054001	1162696.0
67.054199	623283.3125
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76.039001	6218611.0
76.044502	824763.625
79.053902	1015285.0
81.069504	1834962.0
83.085297	412819.3125
85.064598	707203.625
91.053902	1178474.0
93.069603	1504957.0
95.085197	2764416.0
97.100998	282603.6875
102.9786	256137.203125
105.069603	2866463.0
107.085197	3220000.0
107.094498	334210.09375
109.100899	1858584.0
111.080101	314007.09375
112.0755	584574.0
114.055603	279382.1875
117.069702	969699.625
119.085297	3242853.0
121.100899	1546034.0
123.080299	1002169.0
123.116997	707570.8125
129.070007	395922.1875
131.085297	2025402.0
133.100998	2625030.0
135.080994	297442.8125
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137.096802	481547.09375
138.090897	315313.40625
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143.085403	2099488.0
145.100998	3187743.0
147.116592	2593546.0
149.096207	812642.6875
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152.107895	401281.0
155.085007	1088170.0
157.100906	3547881.0
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181.102402	632850.8125
183.116699	2952431.0
184.097595	531092.3125
185.096298	624737.625
185.132294	3068584.0
187.112198	484463.90625
187.147903	1667932.0
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191.142593	288035.3125
194.111404	330406.3125
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196.126007	305046.3125
197.132507	1689002.0
198.112701	659804.625
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199.148102	4212071.0
201.164307	1151048.0
207.117203	336859.40625
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210.136307	637229.3125
211.148193	2835154.0
212.129105	353883.8125
213.127106	372232.90625
213.163895	5154977.0
214.169693	334224.09375
215.179306	726359.3125
221.132004	494150.5
223.147995	2055374.0
225.163803	2278928.0
227.143204	5797300.0
227.179596	3069516.0
229.1586	1052337.0
231.173706	331566.40625
235.149796	336490.09375
237.163406	968474.8125
239.179596	1258554.0
241.1586	980745.3125
241.195206	1538498.0
243.174896	720246.625
249.164597	333816.5
251.180893	432226.1875
252.159393	278788.6875
253.195496	596427.125
255.1772	584866.375
263.181091	625857.125
265.196808	326860.8125
277.194885	734318.0
281.191803	492479.3125
293.227295	1390440.0
295.207214	726023.0
295.243408	1460491.0
304.191193	321183.8125
309.221313	386699.0
309.259705	729039.0
318.207397	538849.6875
319.242615	8880410.0
320.248199	675351.8125
337.253387	18386660.0
338.256897	1390863.0
355.263	554983.125
370.241089	326630.5
412.285889	43304392.0
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430.296112	13280360.0
431.298309	1148144.0
448.307098	2069081.0
466.317902	662020.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115546
PEPMASS=466.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115546
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115546
SCANS=1723
52.077702	395012.6875
55.0541	1241041.0
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76.039001	7516195.0
76.044296	848381.6875
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133.100998	2619215.0
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137.096802	517281.3125
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163.111404	660357.625
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175.1129	906094.625
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181.101303	820774.5
183.117004	3485011.0
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185.132202	3136405.0
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227.180099	2844371.0
228.186401	410013.59375
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241.159103	1146513.0
241.194702	1553333.0
243.174393	1229736.0
249.163605	599940.1875
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255.175903	757985.375
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394.274597	763084.1875
412.285797	49073860.0
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430.296112	16786740.0
431.30011	1116163.0
448.306702	2631871.0
466.316986	762183.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115548
PEPMASS=466.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115548
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115548
SCANS=1724
53.945202	356079.40625
55.0541	1155285.0
67.054298	909333.625
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76.039001	6274180.0
76.044403	808577.625
76.755402	459933.90625
79.0541	995203.625
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85.064903	809109.1875
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006115550
PEPMASS=466.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
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SPECTRUMID=CCMSLIB00006115550
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448.308014	1429986.0
466.320007	449493.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115551
PEPMASS=466.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=PI
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INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115551
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115551
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006115553
PEPMASS=466.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006115553
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115553
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006115555
PEPMASS=466.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
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SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115555
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115555
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448.308105	5279269.0
449.312897	53472.320312
466.112915	10041.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115557
PEPMASS=466.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
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INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115557
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115557
SCANS=1729
131.599106	6479.470215
136.746902	5634.959961
202.110703	10173.540039
303.235107	8170.529785
309.188904	8169.240234
337.251892	8646.400391
355.264313	14802.660156
373.273895	18256.259766
374.445801	9109.75
412.286194	144008.5
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415.002106	16454.359375
430.2966	737945.8125
431.300507	10471.219727
448.307098	818859.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115558
PEPMASS=466.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
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INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115558
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115558
SCANS=1730
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231.173798	19576.369141
235.147507	17908.669922
237.163498	57271.460938
239.179001	57860.898438
241.158707	32831.238281
241.195297	53346.109375
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319.241791	169982.09375
337.251801	267861.59375
412.283813	211943.796875
430.294189	29732.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115560
PEPMASS=466.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115560
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115560
SCANS=1731
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416.846405	10709.150391
430.292908	36974.519531
446.804596	9617.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115562
PEPMASS=466.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
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INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115562
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115562
SCANS=1732
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430.296387	46339.191406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115564
PEPMASS=466.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycocholic acid - 40.0 eV [M+H]+
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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414.3013	44100040.0
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415.304688	3968434.0
432.311707	1549587.0
450.325592	297286.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115573
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=GUDCA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
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INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115573
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115573
SCANS=1738
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414.3013	42766432.0
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432.312805	1149986.0
450.322998	329252.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115575
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=GUDCA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
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INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115575
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115575
SCANS=1739
51.288799	258833.40625
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432.312897	1324086.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115577
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=GUDCA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
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INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115577
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115577
SCANS=1740
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414.302704	48132260.0
415.305786	4897261.0
432.31311	107130496.0
433.316498	6836760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115579
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=GUDCA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115579
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115579
SCANS=1741
173.473602	765490.625
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280.560089	245246.203125
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432.312714	135513408.0
433.248199	469467.6875
433.31601	9058243.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115581
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=GUDCA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115581
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115581
SCANS=1742
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432.312408	119154496.0
433.31601	7268361.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115583
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=GUDCA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
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INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115583
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115583
SCANS=1743
127.212898	255738.0
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242.573898	273548.3125
252.131699	331327.8125
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414.303314	35992640.0
415.306213	3548455.0
432.31369	86703424.0
433.316986	4826624.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115585
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=GUDCA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115585
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115585
SCANS=1744
136.472107	185189.796875
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415.305603	2396896.0
424.991791	249698.296875
432.312988	56190000.0
433.316406	4123578.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115586
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=GUDCA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115586
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115586
SCANS=1745
54.153099	7534.459961
55.0541	56300.539062
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67.054001	77921.890625
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81.069603	174461.90625
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89.038399	8877.230469
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111.080803	11542.580078
112.0746	7967.180176
117.069504	24903.890625
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119.085197	175487.40625
121.100899	147366.703125
123.080101	15871.929688
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335.40921	9037.139648
339.268799	73072.023438
414.300995	69822.15625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115588
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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416.933014	12020.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115590
PEPMASS=450.322
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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SPECTRUMID=CCMSLIB00006115590
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115590
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006115592
PEPMASS=450.322
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006115592
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115592
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414.302094	98851.132812
416.921906	16239.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115593
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006115593
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115593
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414.300598	81573.148438
416.924011	9637.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115595
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=GUDCA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115595
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115595
SCANS=1750
123.025101	3376.75
339.270691	7362.02002
414.300995	1961161.0
415.303314	26210.949219
415.714508	6148.930176
431.111511	8633.110352
432.311615	4434253.0
433.315399	50203.511719
433.488495	5767.470215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115597
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=GUDCA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115597
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115597
SCANS=1751
141.441299	8184.529785
173.499298	16128.44043
182.827896	8181.939941
186.010193	7025.97998
233.986099	8783.959961
235.216705	8891.55957
307.380402	9124.099609
414.30069	1766855.0
415.304993	22813.089844
415.753204	11010.919922
432.31131	4150484.0
433.314301	35646.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115599
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=GUDCA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115599
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115599
SCANS=1752
414.301788	2307073.0
415.306396	33375.921875
415.470612	10662.900391
432.312408	5316996.0
433.315796	51982.230469
433.553009	12106.360352
447.84549	11545.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115600
PEPMASS=412.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fluvastatin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115600
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115600
SCANS=1753
112.887398	19161.619141
120.5261	16059.980469
123.043503	146389.5
124.076302	47591.648438
141.054306	288798.3125
159.064499	69838.296875
173.476105	82043.679688
196.070908	78443.078125
197.075806	84632.890625
204.082901	34652.429688
211.081696	45949.980469
212.086502	590770.625
222.072906	190941.203125
223.0793	289200.59375
224.086899	10321730.0
224.113693	481554.09375
224.125397	315773.3125
225.090897	63011.960938
226.100998	29901.769531
235.081207	36399.910156
236.088806	40465.039062
238.102798	308140.0
239.106796	73170.148438
248.087906	69175.546875
250.102905	140203.59375
253.126205	60533.5
254.134201	2641827.0
254.166504	85322.03125
255.1371	52769.269531
264.118988	267326.8125
264.872711	29518.519531
265.128296	76263.90625
266.134308	97495392.0
266.168915	3239785.0
266.184113	2439390.0
267.13739	1272603.0
268.145111	308420.8125
277.129089	48444.980469
278.13269	62514.390625
279.139191	91197.492188
280.149811	3196869.0
280.204987	90963.0625
281.153412	1734396.0
290.134491	780294.125
292.149994	256950.703125
306.165497	370631.40625
308.145386	233946.59375
308.288513	39089.089844
310.157593	29418.199219
316.153107	52422.660156
324.1745	138516.796875
332.1828	70014.023438
334.123596	191230.5
334.16571	52842.070312
350.192291	858676.3125
352.135101	3408979.0
352.211212	92499.429688
368.202606	123812.5
369.133789	174703.203125
370.145996	4426412.0
371.148499	104255.796875
376.171692	2124812.0
377.174713	32661.289062
394.182312	13602980.0
395.185791	418755.40625
412.192413	672534.125
413.196594	824728.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115602
PEPMASS=412.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fluvastatin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115602
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115602
SCANS=1754
113.335602	15696.969727
123.043701	127035.101562
124.069397	54113.148438
141.054398	300532.40625
159.064804	100204.398438
196.070908	61321.769531
197.075897	82690.671875
204.082397	54536.511719
211.081802	49096.5
212.086594	646977.375
222.072906	223953.5
223.079803	355255.6875
224.087097	10749430.0
224.113693	503269.3125
224.125504	329272.8125
225.092102	55199.191406
226.100006	49660.75
235.082794	63513.539062
236.090195	31258.599609
238.102798	309165.40625
239.107101	108374.101562
248.089096	115013.0
250.103897	130252.898438
251.109695	38681.730469
253.129807	28862.5
254.134201	3014306.0
254.166199	93962.546875
264.119293	294900.59375
264.873413	40796.550781
265.129486	65075.101562
266.134308	101755696.0
266.168915	3452653.0
266.184509	2663318.0
267.137299	1464357.0
268.145111	324812.5
277.129089	57932.609375
278.133911	74868.859375
279.14151	63462.96875
280.149994	3369212.0
280.204803	83965.210938
281.153412	1634320.0
281.191803	43459.039062
290.134613	789822.375
292.150085	316086.5
306.165894	461231.1875
308.145203	240598.203125
316.151398	68463.59375
324.174713	172925.203125
326.159088	49801.410156
332.183807	69102.078125
334.124603	244478.796875
334.1651	43528.640625
350.192413	1120813.0
351.122894	43538.050781
352.135315	4804977.0
353.140411	39878.230469
358.164215	48039.589844
368.203308	233166.0
369.134399	342645.3125
370.14621	7753312.0
371.149109	166037.0
376.171814	4573731.0
377.173798	87920.023438
394.182404	45265888.0
395.186096	1609592.0
412.192902	6043891.0
413.196503	6333071.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115604
PEPMASS=412.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fluvastatin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115604
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115604
SCANS=1755
109.162102	15569.120117
115.542702	18799.119141
116.689697	18191.720703
123.0439	83775.117188
123.053001	22755.310547
141.054398	235820.09375
159.065201	70663.632812
173.499298	41627.558594
196.070908	40702.121094
197.077805	23853.380859
212.087204	344753.5
222.073502	165523.796875
223.080399	158730.0
224.087204	6112591.0
224.113907	267913.40625
224.125504	176399.796875
225.091293	47518.980469
235.080704	40315.328125
238.102493	185766.796875
248.090805	40315.878906
250.102997	114173.703125
254.134293	1904708.0
264.118988	154908.5
265.130188	48091.199219
266.134399	72766480.0
266.169006	2450241.0
266.184113	1818235.0
267.137909	553650.6875
268.145203	111901.0
278.138306	28736.150391
279.128815	33744.878906
280.150085	2103375.0
281.153595	644324.625
290.134613	441942.3125
292.150513	166154.59375
306.165985	177707.296875
308.144592	134908.09375
316.151794	44148.300781
324.174591	73131.867188
334.125305	149851.59375
334.166199	42427.960938
350.192505	732549.5
351.122498	41497.859375
352.135406	3227953.0
352.211609	88714.1875
368.203705	141172.203125
369.133392	116054.296875
370.146301	5686360.0
376.171814	2768291.0
376.255615	55277.988281
394.182495	31605250.0
395.186493	579685.8125
413.196808	4603690.0
413.262299	97493.890625
413.29599	87214.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115605
PEPMASS=412.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fluvastatin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115605
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115605
SCANS=1756
53.2104	16698.740234
53.7948	17383.859375
55.017601	35217.378906
56.111599	18025.820312
58.163601	17764.740234
60.973999	19497.009766
62.373299	15434.900391
85.028	20280.859375
89.463898	17563.230469
95.048897	65823.109375
123.043701	89289.039062
144.077103	18918.609375
160.794907	19268.560547
164.592102	17650.890625
177.070297	37970.851562
196.068604	62263.558594
197.076202	256678.09375
204.080307	34471.808594
212.086395	39004.578125
222.072403	28393.470703
223.078796	145772.703125
224.087097	891539.1875
224.532196	20612.029297
225.089905	54218.339844
237.092697	22903.5
238.1026	59965.210938
239.1064	39470.128906
266.134399	293269.0
280.150513	20044.880859
281.153809	42800.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115607
PEPMASS=439.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=spironolactone - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C
INCHI=InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
INCHIAUX=LXMSZDCAJNLERA-ZHYRCANASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115607
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115607
SCANS=1757
136.294998	6199.649902
148.3367	6079.709961
161.975204	6384.709961
173.498306	16454.75
241.883499	8030.910156
292.699402	7575.490234
363.194214	3171044.0
364.197296	86279.9375
367.170197	7963.939941
379.170197	15707.700195
381.204498	61726.269531
395.208313	11461.290039
397.182404	54808.96875
439.193695	76567.0625
440.196198	2952500.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115609
PEPMASS=439.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=spironolactone - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C
INCHI=InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
INCHIAUX=LXMSZDCAJNLERA-ZHYRCANASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115609
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115609
SCANS=1758
157.161896	7286.660156
170.680695	7192.669922
269.390289	8965.790039
286.084106	10122.360352
342.258606	8432.55957
363.193909	1255763.0
363.274994	32230.099609
364.197693	62168.109375
369.698914	9085.419922
381.205994	30894.589844
395.211212	9625.0
397.184296	13796.660156
439.191895	21261.029297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115611
PEPMASS=439.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=spironolactone - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C
INCHI=InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
INCHIAUX=LXMSZDCAJNLERA-ZHYRCANASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115611
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115611
SCANS=1759
120.896797	5283.509766
135.691696	7623.060059
145.6978	6699.970215
169.829407	7879.629883
173.783096	7538.169922
183.696503	8004.620117
193.786896	6965.870117
363.194092	584087.1875
364.198395	19828.759766
381.20401	21200.609375
397.183197	10873.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115612
PEPMASS=439.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=spironolactone - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C
INCHI=InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
INCHIAUX=LXMSZDCAJNLERA-ZHYRCANASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115612
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115612
SCANS=1760
119.249802	5504.330078
128.637604	5422.540039
129.116302	5779.709961
136.385605	6264.200195
209.071899	7510.279785
249.3685	8956.290039
256.486786	9282.339844
363.194214	280247.5
364.197998	10688.610352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115614
PEPMASS=278.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115614
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115614
SCANS=1761
53.513401	7870.339844
58.064899	47873.050781
70.065002	9431.349609
79.054298	16247.0
80.947701	17682.410156
84.080399	105775.0
84.959297	25690.019531
91.053802	568159.625
91.060997	45123.960938
95.049103	10634.759766
103.053802	32373.300781
105.069397	481211.6875
105.0784	29145.439453
115.053802	88772.179688
117.069504	492051.1875
117.080002	25824.25
128.062195	18971.720703
129.069504	111779.796875
141.069504	40277.558594
146.205795	15531.209961
153.069595	22017.890625
154.077194	8843.200195
155.060806	10030.019531
155.085205	138006.0
158.927994	13718.780273
169.732407	8508.870117
176.938202	34461.199219
178.077606	131315.5
179.085205	103778.398438
189.069595	8966.709961
190.077499	42088.0
191.085297	367971.1875
192.093094	38112.800781
193.100998	44268.910156
194.947998	10779.230469
203.085495	160163.203125
204.093201	99937.9375
204.933197	9437.150391
205.100998	145499.90625
207.117294	11098.179688
214.043396	15409.030273
215.048004	7974.890137
216.093506	12735.839844
217.100998	69309.648438
218.108994	189983.59375
219.057098	9566.19043
231.118103	11256.160156
232.928299	28511.130859
233.132401	416444.0
250.939499	20778.960938
278.190491	1537736.0
279.095215	17098.25
279.19339	8172.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115615
PEPMASS=278.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115615
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115615
SCANS=1762
50.738998	9004.05957
58.0648	51095.050781
70.065399	12739.799805
79.0541	19340.509766
80.947998	15073.490234
84.080498	119865.796875
84.959801	19068.789062
85.088303	11819.459961
91.053902	582220.8125
91.061096	41682.359375
92.049004	9699.209961
95.048897	8737.709961
103.053596	27741.919922
105.069504	441795.8125
105.0783	31950.5
115.053802	76711.476562
115.258598	7647.459961
117.035599	8027.430176
117.069504	474548.3125
117.079597	23332.619141
121.937798	8989.160156
127.484596	9284.730469
128.062195	14241.679688
129.069595	108612.703125
141.069702	32917.199219
153.070297	19381.789062
155.060898	11545.69043
155.085403	166203.703125
158.927994	19372.810547
173.475906	11095.969727
176.937607	25861.240234
178.077698	133716.09375
179.085297	117965.0
182.919693	9001.629883
189.070694	13350.780273
190.077606	39222.988281
191.085403	373510.8125
192.093307	42834.378906
193.101105	38377.410156
193.119507	12644.540039
203.085403	169818.0
204.093201	97389.828125
205.101105	154677.796875
207.116699	12516.290039
214.040298	9788.790039
216.092606	9544.610352
216.994003	8115.390137
217.101196	53210.398438
218.108994	190233.0
219.056107	11453.900391
231.116592	9757.69043
232.927795	21968.070312
233.132507	453630.3125
250.938995	30634.599609
278.190613	1595155.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115617
PEPMASS=278.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115617
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115617
SCANS=1763
55.054001	9497.75
58.064899	44035.03125
79.054001	21144.740234
79.058701	7044.629883
80.9478	18725.349609
84.080399	115240.898438
84.959297	25679.259766
85.088501	10802.580078
91.053902	579796.375
91.061096	47587.820312
95.0494	9631.259766
103.053802	32031.529297
105.044899	7548.950195
105.069504	412850.3125
115.053902	74860.671875
117.069603	466941.3125
117.080002	24374.279297
127.411201	6796.629883
128.062393	16406.220703
129.069595	103467.203125
141.069702	36795.039062
146.218704	13687.230469
153.069504	24387.880859
154.078003	12209.669922
155.060898	9387.639648
155.085297	137018.5
158.9272	7651.759766
161.263794	7275.649902
165.070496	14720.360352
176.938202	29413.779297
178.077499	131861.40625
179.085297	111886.398438
189.070099	9380.860352
190.077606	31159.609375
191.085403	364892.6875
192.092896	39281.0
193.101105	37027.269531
194.949905	10368.200195
203.085403	156211.703125
204.093201	106536.101562
205.101105	137491.5
207.117096	13397.400391
214.042694	9252.629883
215.087601	8645.610352
217.101395	68688.117188
218.108994	193690.40625
219.056305	9477.910156
231.117203	17808.330078
232.927704	24470.570312
233.132507	389566.3125
250.938995	33587.019531
278.190613	1495634.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115619
PEPMASS=278.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115619
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115619
SCANS=1764
56.964401	7403.560059
58.064899	40266.789062
70.065002	14791.5
77.7976	9828.44043
79.054001	28169.179688
79.058601	7556.169922
80.947502	22677.830078
84.080399	114166.296875
84.959297	32133.050781
85.0886	9537.610352
85.249001	6817.839844
91.053902	546160.125
91.061096	37819.628906
91.4478	7116.25
95.2882	6774.640137
103.053802	28341.519531
105.069504	449544.8125
105.078201	28888.75
109.134598	6775.779785
115.053902	76616.90625
117.069603	494759.6875
117.079903	24065.990234
128.062195	15756.150391
129.069595	95917.476562
133.4935	7393.109863
141.069305	36879.519531
146.201996	9632.639648
153.069794	24485.560547
154.077606	10273.129883
155.061798	9384.919922
155.085297	165661.796875
158.927597	16376.150391
165.070206	13722.55957
176.9384	23320.939453
178.077606	131585.40625
179.085495	103944.5
189.071198	9542.639648
190.077698	35084.660156
191.085403	365782.0
192.093094	40557.0
193.100693	37585.550781
194.948196	12370.490234
203.085495	132604.796875
204.093307	106338.796875
205.101196	158937.40625
207.117004	14136.700195
209.253494	7962.040039
214.044495	8531.080078
217.101196	61126.648438
218.109207	197204.59375
222.452103	7135.310059
231.116302	9143.639648
232.928207	24182.640625
233.132507	449195.3125
250.9384	24283.449219
256.575409	7929.319824
278.190704	1591057.0
279.193909	13811.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115621
PEPMASS=278.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115621
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115621
SCANS=1765
52.992298	7718.700195
57.130199	7228.930176
58.0648	34261.25
61.190498	7175.540039
65.038498	12649.169922
79.054001	27792.669922
80.947701	21451.240234
84.080399	112568.898438
84.959602	22247.789062
91.053802	534018.8125
91.060997	40601.789062
100.779297	7457.5
103.053902	32428.179688
105.044296	12037.94043
105.069504	448767.1875
105.0783	25985.140625
115.053902	74400.328125
117.069504	462828.8125
117.079498	23144.25
128.061798	12905.429688
129.069595	116838.601562
141.069595	41460.488281
146.217804	17167.220703
151.873795	8426.540039
153.070099	16410.300781
154.077606	8762.0
155.085098	126531.703125
156.910599	8527.360352
165.070404	14337.400391
176.937805	25857.949219
178.077606	126436.203125
179.085297	111205.703125
182.759705	8964.820312
189.070404	10482.589844
190.077301	40067.101562
191.085403	358883.8125
191.176102	7693.689941
192.093307	36633.800781
193.100998	38699.308594
203.085205	156465.796875
204.093201	92831.960938
205.101105	148100.703125
207.117706	11173.75
216.094604	9414.509766
217.101105	64838.769531
218.108994	195618.796875
231.116806	13630.969727
232.928207	31807.689453
233.132401	452844.40625
246.045593	9420.780273
250.938507	26379.599609
278.190613	1715353.0
279.194702	8774.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115622
PEPMASS=278.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115622
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115622
SCANS=1766
84.080299	25329350.0
91.053802	192283808.0
91.060997	12761840.0
93.682701	4271015.0
103.053703	8818799.0
105.069397	201876896.0
105.0784	11792880.0
115.053802	16769200.0
115.062202	4836213.0
117.069504	237696304.0
117.451599	4289410.0
129.070007	11077590.0
141.069702	14389500.0
155.085297	144169600.0
173.475998	8913670.0
178.077301	16885300.0
179.085403	29652110.0
181.899094	4344343.0
184.142593	4350741.0
191.085297	150566592.0
193.101105	11977310.0
204.095001	5003213.0
205.100601	32596060.0
207.116699	20906860.0
218.108902	28577140.0
218.132294	5370625.0
231.117905	4868750.0
233.132401	1179363968.0
237.619598	4707776.0
278.190186	26246470.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115624
PEPMASS=278.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115624
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115624
SCANS=1767
84.0802	18877010.0
86.801399	4082754.0
91.053802	169230208.0
96.578499	3896844.0
103.053802	7408317.0
103.755402	4034168.0
105.069397	182454592.0
115.053703	15312160.0
117.069504	223011600.0
117.079697	9657968.0
129.069397	14359920.0
141.069305	12512780.0
155.085205	118202400.0
173.473007	9015373.0
178.077103	13437690.0
179.085495	24454060.0
179.102203	6207324.0
191.085205	140463392.0
193.101395	11333190.0
205.100906	31782490.0
207.116898	18401700.0
218.1091	24684710.0
231.118195	5042417.0
232.125107	4266562.0
233.132294	1044128000.0
278.190704	25174510.0
287.620087	4105645.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115626
PEPMASS=278.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115626
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115626
SCANS=1768
72.762001	4556131.0
81.780502	3682478.0
84.080399	22660010.0
91.053802	183445408.0
103.054199	7960785.0
105.069504	195356608.0
112.857697	4478666.0
115.053802	14549720.0
117.069504	257148800.0
117.079498	10268520.0
129.069595	12335090.0
141.069504	25430090.0
155.085297	141716704.0
178.077393	14194980.0
178.533905	3939236.0
179.085098	33386250.0
191.085205	136477600.0
193.100906	11398950.0
205.100998	34796440.0
207.116196	17740160.0
218.109299	30884870.0
233.132401	1149102976.0
252.869095	4238019.0
278.190399	23627950.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115627
PEPMASS=278.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115627
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115627
SCANS=1769
84.080399	14809050.0
91.053802	175302496.0
93.887703	3326461.0
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103.0541	4246374.0
105.069504	164238704.0
115.053703	10236090.0
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125.537498	3373496.0
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193.102005	6245054.0
205.101303	29565760.0
207.116699	20423060.0
218.108795	25100930.0
231.117996	4909909.0
233.132401	1014081984.0
278.190186	23763940.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115629
PEPMASS=278.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115629
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115629
SCANS=1770
79.743301	3581624.0
84.080399	18098540.0
91.053902	152804096.0
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103.054001	6534143.0
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155.085403	104684496.0
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202.956406	4142455.0
205.101303	25467410.0
207.117294	11064180.0
218.108902	24031990.0
233.132507	913228416.0
233.803894	3785665.0
278.19101	21036650.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115631
PEPMASS=278.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115631
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115631
SCANS=1771
55.054199	2133344.0
58.065102	20816370.0
70.065102	4191954.0
79.054001	8248689.0
83.985603	1788334.0
84.080704	43032000.0
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91.0541	206267104.0
91.172501	2183035.0
91.8666	1689517.0
95.048798	4730307.0
103.0541	9996033.0
105.069801	168260000.0
115.0541	24555090.0
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128.061996	5220042.0
129.069702	31813230.0
129.431793	1787950.0
141.069595	11504700.0
142.076401	1835033.0
145.064499	2130345.0
145.725296	2042709.0
146.868393	1648865.0
152.847198	1658489.0
153.069901	6087927.0
154.076904	4187886.0
155.085403	38510232.0
165.069199	3808683.0
173.518402	3518382.0
178.077698	25635230.0
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190.077606	5745797.0
191.085403	65869180.0
192.093094	6542231.0
193.101105	6856482.0
203.085495	16685390.0
204.093597	11933060.0
205.101105	23294690.0
217.101807	4743805.0
218.108994	23071730.0
231.119202	1872098.0
233.132401	52494048.0
252.452393	2065941.0
278.190308	61310568.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115633
PEPMASS=278.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115633
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115633
SCANS=1772
58.064899	16716890.0
65.0382	2512425.0
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71.075897	2027808.0
79.054001	7967846.0
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84.080399	40023368.0
85.088203	2602875.0
87.313797	2440935.0
91.053902	195104400.0
95.048698	2996039.0
100.346901	2339096.0
103.053902	10755220.0
105.069603	135336096.0
105.6689	2266211.0
113.805397	2133156.0
115.053902	23515600.0
117.069504	150902304.0
128.061905	4706424.0
129.069504	25132380.0
141.069504	9303640.0
143.862	2156396.0
153.069504	6253241.0
154.077194	2593627.0
155.061996	2260783.0
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165.070099	2534601.0
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190.077606	6702659.0
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192.093399	6208480.0
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203.085602	20986410.0
204.093201	14125060.0
205.100998	20002450.0
207.116898	2519912.0
217.101105	7729474.0
218.108994	20012720.0
226.533493	2511067.0
233.132401	49669740.0
233.818405	2109884.0
278.190308	58192208.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115634
PEPMASS=278.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115634
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115634
SCANS=1773
55.053902	1948415.0
58.064701	17159150.0
65.038002	2096342.0
70.065002	3988716.0
79.053703	9111417.0
84.0802	43666980.0
85.088402	3902432.0
91.053802	209660800.0
91.171997	1815295.0
95.0485	4197244.0
96.405197	1823265.0
103.053802	10286860.0
105.069397	162775104.0
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117.069397	144337792.0
120.673103	2243741.0
123.148102	1923608.0
128.061996	5749393.0
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153.069305	6273225.0
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217.101395	5574249.0
218.108994	21816670.0
233.132294	48658512.0
237.191895	1821200.0
278.190704	50717580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115636
PEPMASS=278.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115636
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115636
SCANS=1774
58.062401	1610979.0
58.0648	19939630.0
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65.0383	3057732.0
66.028999	1987785.0
69.902901	2097996.0
70.064903	4167081.0
79.054001	7485232.0
84.0755	2575616.0
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103.053902	11835410.0
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128.062195	3302861.0
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150.249802	2000791.0
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218.1091	18686250.0
227.031097	2408014.0
233.132507	49009660.0
278.190491	50521240.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115638
PEPMASS=278.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115638
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115638
SCANS=1775
53.5396	1837039.0
56.624001	1930184.0
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82.332001	1855125.0
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84.080597	38693360.0
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91.054001	184563504.0
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103.0541	7056924.0
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115.054001	20129350.0
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128.061905	4198604.0
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233.132507	47661608.0
252.481796	2087350.0
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278.190887	49771768.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115639
PEPMASS=278.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115639
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115639
SCANS=1776
84.080704	12672730.0
86.399002	1366510.0
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125.038803	1543420.0
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141.070007	8087712.0
155.085602	41793820.0
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205.101593	10946720.0
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231.116806	2498105.0
233.132507	419506912.0
253.068405	1542872.0
278.190308	12969120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115641
PEPMASS=278.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115641
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115641
SCANS=1777
81.925102	2063806.0
84.080704	16585370.0
91.0541	130502096.0
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103.054001	4880295.0
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115.054199	7150674.0
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155.085403	71136168.0
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205.101105	15304980.0
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218.108994	12990450.0
233.132401	630541824.0
257.801086	2519897.0
278.190613	17353940.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115643
PEPMASS=278.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115643
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115643
SCANS=1778
84.080399	10091720.0
91.053902	102009600.0
91.6744	2188675.0
103.053802	3017649.0
105.069603	95369120.0
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117.069504	121808496.0
129.069504	5092446.0
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155.085297	52642448.0
178.077301	6483535.0
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191.085403	54591100.0
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233.591599	2144392.0
263.733398	2044980.0
267.754608	2037020.0
278.191193	14025530.0
END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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SEQ=*..*
IONMODE=Positive
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PI=PI
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SPECTRUMID=CCMSLIB00006115645
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278.19101	14669470.0
280.282593	2348063.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115647
PEPMASS=278.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amitriptyline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCC=C1c2ccccc2CCc3c1cccc3
INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00006115647
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115647
SCANS=1780
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233.132706	366392096.0
278.191101	10291610.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115649
PEPMASS=315.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Clomipramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
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SPECTRUMID=CCMSLIB00006115649
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115649
SCANS=1781
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237.929306	2336214.0
242.072906	44809860.0
270.104187	17838500.0
315.162506	294114496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115650
PEPMASS=315.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Clomipramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006115650
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115650
SCANS=1782
56.049301	2830917.0
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235.136002	8532112.0
242.072998	51574600.0
270.105103	16402810.0
315.162811	247830704.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115652
PEPMASS=315.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Clomipramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115652
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115652
SCANS=1783
51.935101	2047613.0
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86.0961	490727808.0
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242.073196	45418800.0
270.104401	14487240.0
315.162811	221634400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115654
PEPMASS=315.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Clomipramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115654
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115654
SCANS=1784
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242.073105	42039560.0
261.461609	2380942.0
270.104797	13042880.0
315.162689	210773408.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115656
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Clomipramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115656
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115656
SCANS=1785
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315.162506	292083200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115657
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Clomipramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115657
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115657
SCANS=1786
87.620697	23852.539062
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151.538895	25547.140625
202.056503	263.570007
242.072693	25381.990234
270.104797	270811.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115659
PEPMASS=315.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Clomipramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115659
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115659
SCANS=1787
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242.072693	8151081.0
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315.163086	11943780.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115661
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Clomipramine - 40.0 eV [M+H]+
PI=PI
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INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006115661
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115661
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315.162903	12647440.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115663
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006115663
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115663
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220.111404	2352922.0
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242.073395	6990639.0
315.162109	12657920.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115664
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Clomipramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115664
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115664
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86.318199	144888.703125
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91.054001	164434.703125
103.664101	71634.726562
105.069801	132861.796875
113.990799	71023.070312
130.064407	81228.34375
143.700806	76329.796875
145.088196	81836.789062
154.804504	87214.367188
192.057999	106272.5
192.079697	197085.796875
202.077606	762.0
206.096298	297123.1875
207.104095	680807.125
220.112106	1081520.0
227.049393	3456696.0
234.127106	159488.5
235.135193	798483.3125
242.073105	4479620.0
270.074493	130279.296875
270.104614	1319940.0
280.936096	79364.796875
315.162415	6962340.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115666
PEPMASS=315.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Clomipramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115666
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115666
SCANS=1791
56.0495	544146.625
57.941898	64963.859375
57.944901	108653.601562
57.9911	81824.0625
57.9967	80752.632812
57.999001	117273.796875
58.001202	198313.296875
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58.020401	116505.398438
58.064999	104229400.0
58.1021	108902.296875
58.105202	92937.992188
58.1082	101806.601562
58.116501	238472.09375
58.119301	532838.375
58.1222	264362.8125
58.125198	635819.625
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58.132198	158970.90625
58.186001	92853.710938
58.188801	113361.296875
71.069603	62191.941406
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85.981003	317434.09375
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86.001404	394204.40625
86.0065	248789.59375
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86.021202	158751.5
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86.096298	189383696.0
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86.1633	121268.101562
86.168503	143444.40625
86.1744	161099.296875
86.179298	118034.0
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86.189201	411798.8125
86.194298	817257.1875
86.199501	427830.59375
86.204903	884058.3125
86.208801	1014008.0
86.217796	205552.09375
86.223099	122138.796875
86.314201	151995.59375
86.320099	132616.703125
87.0998	288343.90625
91.054199	109634.203125
105.070396	103146.601562
125.016296	77439.546875
130.064697	84972.109375
192.061493	79022.953125
192.081207	160439.703125
202.078293	764.190002
206.096603	276644.40625
207.104706	668070.3125
220.112503	1132648.0
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234.128693	280965.90625
235.136002	620617.3125
242.051895	65008.539062
242.073807	3922373.0
270.105408	1197704.0
315.1633	7149837.0
316.169403	80324.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115668
PEPMASS=315.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Clomipramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115668
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115668
SCANS=1792
84.263802	1004854.0
90.998001	1008934.0
236.305206	1142650.0
242.072006	1238595.0
270.104889	17223190.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115670
PEPMASS=330.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paroxetine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F
INCHI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
INCHIAUX=AHOUBRCZNHFOSL-YOEHRIQHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115670
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115670
SCANS=1793
50.289501	2790185.0
56.049198	12968560.0
57.056999	3238800.0
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318.048187	3394595.0
330.150391	880074112.0
331.15509	12129000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115671
PEPMASS=330.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paroxetine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F
INCHI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
INCHIAUX=AHOUBRCZNHFOSL-YOEHRIQHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115671
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115671
SCANS=1794
56.049198	12929400.0
56.6721	2541336.0
65.038399	2771655.0
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243.062607	2669582.0
330.150513	734322880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115673
PEPMASS=330.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paroxetine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F
INCHI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
INCHIAUX=AHOUBRCZNHFOSL-YOEHRIQHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115673
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115673
SCANS=1795
56.049301	13397180.0
58.0653	4527391.0
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109.028	5302928.0
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111.0438	4506619.0
123.043701	12368760.0
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178.102402	22872980.0
192.118195	150529296.0
193.1259	4594169.0
330.150391	716868224.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115675
PEPMASS=330.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paroxetine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F
INCHI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
INCHIAUX=AHOUBRCZNHFOSL-YOEHRIQHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115675
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115675
SCANS=1796
51.174702	2507886.0
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231.460999	2558045.0
313.124695	2894650.0
330.150513	819768000.0
331.152588	3109978.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115678
PEPMASS=330.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paroxetine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F
INCHI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
INCHIAUX=AHOUBRCZNHFOSL-YOEHRIQHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115678
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115678
SCANS=1797
56.049301	10514780.0
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229.637207	2708027.0
330.150513	690817600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115679
PEPMASS=330.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paroxetine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F
INCHI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
INCHIAUX=AHOUBRCZNHFOSL-YOEHRIQHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115679
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115679
SCANS=1798
51.104301	64678.570312
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006115690
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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SPECTRUMID=CCMSLIB00006115690
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115690
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006115691
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=AHOUBRCZNHFOSL-YOEHRIQHSA-N
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SPECTRUMID=CCMSLIB00006115691
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115691
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006115693
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SPECTRUMID=CCMSLIB00006115693
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006115695
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00006115695
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00006115697
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006115698
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00006115698
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115698
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340.187408	7037143.0
340.2276	66566020.0
358.238312	1254851968.0
359.241089	8841696.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115700
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115700
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115700
SCANS=1810
52.093498	7844050.0
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278.53009	8640822.0
316.436188	7831525.0
340.227814	61501960.0
358.238312	1277286016.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115702
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115702
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115702
SCANS=1811
51.0229	11082870.0
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81.07	16631240.0
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189.127106	38366000.0
199.113205	17209680.0
258.14859	17286510.0
340.227814	53331180.0
358.238312	1279730048.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115703
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115703
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115703
SCANS=1812
51.0229	8003602.0
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171.116501	28454950.0
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192.369003	7012097.0
199.110992	16967580.0
236.069595	7708193.0
248.047897	6932101.0
258.148712	13187300.0
260.827515	7029473.0
340.227814	63011900.0
358.238403	1218924032.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115704
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115704
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115704
SCANS=1813
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258.1492	143098592.0
267.138214	43255992.0
332.399292	6472128.0
340.227997	1072318976.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115706
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115706
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115706
SCANS=1814
99.520897	3032088.0
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341.231415	31474090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115707
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115707
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115707
SCANS=1815
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340.22821	1401341056.0
341.233093	21629720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115709
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115709
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115709
SCANS=1816
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257.142303	10191860.0
258.1492	166669408.0
267.138397	48450340.0
340.22821	1238935040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115711
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115711
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115711
SCANS=1817
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214.160706	7825668.0
229.110992	22975690.0
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258.1492	138974400.0
267.138489	53543040.0
340.228088	1090658944.0
341.233612	19817020.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115713
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115713
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115713
SCANS=1818
50.015099	133376.703125
51.0229	1149104.0
52.010799	49582.519531
53.002201	153866.703125
53.038502	905541.625
53.922798	41514.300781
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55.0541	4760256.0
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358.23761	8170413.0
359.237396	70399.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115714
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115714
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115714
SCANS=1819
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357.273285	68692.796875
358.238098	10964800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115716
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115716
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115716
SCANS=1820
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358.238892	16251950.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115718
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115718
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115718
SCANS=1821
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290.467285	1886668.0
319.108002	1944750.0
340.226715	3261448.0
358.238403	21128530.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115720
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115720
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115720
SCANS=1822
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283.8591	2377923.0
340.220612	2986495.0
358.231293	28310590.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115721
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115721
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115721
SCANS=1823
94.674301	1000905.0
99.612099	848626.875
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108.0802	2210853.0
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115.670303	1235677.0
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124.111702	70207216.0
128.061295	1402652.0
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185.059402	7199023.0
187.075806	4363743.0
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199.111801	10196620.0
211.100006	2085058.0
212.108002	2655337.0
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214.158798	2857734.0
217.123001	2435181.0
221.133102	2430204.0
225.127808	3078851.0
229.109802	8860846.0
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241.004303	1782144.0
257.140808	2180461.0
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267.138397	21532400.0
340.227905	467536896.0
358.23819	5323245.0
364.942596	1817235.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115723
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115723
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115723
SCANS=1824
105.033203	5598713.0
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181.100998	3207538.0
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185.119995	2128085.0
187.075195	5186201.0
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193.102203	2041832.0
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199.111603	16527700.0
207.117706	2736277.0
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225.128693	3091008.0
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240.140198	3095553.0
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258.1492	95345880.0
267.138611	31678370.0
285.148987	5214875.0
340.227997	747705408.0
358.23819	8947624.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115725
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115725
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115725
SCANS=1825
94.4468	1671429.0
103.053299	1434254.0
105.033798	4698790.0
108.080597	5391312.0
109.088097	2859894.0
122.096397	8115764.0
124.111702	109124496.0
129.069702	10671510.0
135.896606	2750711.0
141.069794	2965528.0
142.122299	95596200.0
143.085602	4836028.0
154.7565	2236179.0
171.116592	25849080.0
173.060196	2577298.0
181.101105	4455595.0
185.060394	5494655.0
187.075806	5849130.0
189.126999	17268420.0
199.111801	15156470.0
202.0569	191.029999
211.099792	5200921.0
212.107193	10106330.0
212.143295	6312593.0
214.158493	3031267.0
221.132706	3667342.0
225.128006	3641109.0
229.110107	9023319.0
230.115494	3009312.0
240.136597	3176501.0
257.140411	4026853.0
258.149109	102895200.0
267.138397	29014650.0
284.539307	3060987.0
340.227905	703193728.0
358.2388	8755959.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115727
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115727
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115727
SCANS=1826
96.361	1547677.0
99.629204	1604059.0
101.392998	2206307.0
105.033096	2979154.0
108.080902	3353027.0
112.758698	2380152.0
120.455399	2206995.0
122.096001	11150220.0
124.111702	88855216.0
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128.060104	1988930.0
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141.070297	3636859.0
142.122299	85862728.0
144.912399	2950974.0
153.779404	2736798.0
158.057007	2488048.0
171.116699	25906430.0
173.495605	6472009.0
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185.060303	5287748.0
187.075699	5373811.0
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199.111298	9164332.0
212.143494	4066484.0
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225.127808	4145985.0
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240.138504	3918848.0
249.127197	3200187.0
257.140991	4001018.0
258.149292	86447104.0
260.480011	3159780.0
267.138	24454500.0
340.228302	587626176.0
341.231201	10855850.0
358.242798	3725784.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115729
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxybutynin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115729
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115729
SCANS=1827
105.033501	1875500.0
109.088303	1616078.0
122.096199	4310405.0
124.111801	57328920.0
129.069397	8352401.0
141.405701	2567437.0
142.122299	53121168.0
149.820007	2210532.0
165.290298	2337930.0
171.116592	15921350.0
173.060303	2551530.0
185.059601	3744522.0
187.074295	4775893.0
189.127304	12119320.0
199.111496	8724890.0
212.143494	4163698.0
225.128403	2613158.0
229.109604	7128169.0
258.149292	56943220.0
267.138885	18806090.0
277.72049	2522654.0
288.388489	2758598.0
340.22821	376027104.0
358.239197	3822815.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115730
PEPMASS=372.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tamoxifen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115730
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115730
SCANS=1828
56.0495	16197850.0
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58.068001	13899840.0
70.064796	79819200.0
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91.053902	39734408.0
105.069801	17546520.0
108.308197	7858087.0
129.069504	86455296.0
178.078705	10593450.0
191.085495	8367624.0
193.101593	13164130.0
206.109695	11046540.0
207.080795	16357940.0
207.117493	12502010.0
216.094101	10329790.0
253.1035	11149490.0
327.175415	12313940.0
372.233002	1961933952.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115732
PEPMASS=372.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tamoxifen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115732
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115732
SCANS=1829
56.0495	16871910.0
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70.064796	100357504.0
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72.0877	64883360.0
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91.053802	47134880.0
114.4842	8599184.0
128.0616	12834780.0
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167.085205	12928920.0
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207.081894	10850120.0
209.0979	10862890.0
219.186295	8521994.0
255.120895	11175630.0
327.175812	13492620.0
344.036987	10407730.0
372.23291	1711159040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115734
PEPMASS=372.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tamoxifen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115734
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115734
SCANS=1830
54.975899	7784566.0
56.0494	18129870.0
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105.069901	10955980.0
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173.497406	34416888.0
178.078003	16586100.0
179.085999	9022724.0
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191.085403	11779450.0
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207.080902	12584850.0
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253.102905	10317040.0
268.550598	7161866.0
285.129211	11137300.0
285.634308	7954269.0
334.795197	7772468.0
372.233002	1707896064.0
373.236206	9237074.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115735
PEPMASS=372.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tamoxifen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115735
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115735
SCANS=1831
55.237202	8968277.0
56.0495	12269410.0
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105.069504	12324740.0
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128.062195	12194930.0
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193.101593	15094100.0
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206.574905	10390410.0
207.080902	12068920.0
207.117096	11042660.0
209.0961	14040780.0
372.232788	1754806016.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115737
PEPMASS=372.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tamoxifen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115737
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115737
SCANS=1832
56.049198	26787380.0
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57.134201	8619813.0
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112.062103	9466032.0
128.061401	12341140.0
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167.084	10177530.0
173.473999	27653580.0
178.0784	19731610.0
180.892303	8244788.0
193.102005	8594147.0
196.435898	9119786.0
207.081696	13334480.0
207.115906	12744980.0
221.0961	9711935.0
230.495193	8219045.0
327.175415	11908150.0
372.232788	1731762944.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115739
PEPMASS=372.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tamoxifen - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115739
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115739
SCANS=1833
112.726601	3714439.0
128.062698	8438493.0
129.069702	46124280.0
140.053894	4276469.0
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373.236908	35194700.0
END IONS

BEGIN IONS
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CHARGE=1
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SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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SPECTRUMID=CCMSLIB00006115741
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006115742
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tamoxifen - 30.0 eV [M+H]+
PI=PI
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INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tamoxifen - 30.0 eV [M+H]+
PI=PI
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INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006115744
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tamoxifen - 30.0 eV [M+H]+
PI=PI
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SMILES=CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
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INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115746
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115746
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343.771393	7598279.0
372.233612	330985792.0
373.237793	11716930.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115747
PEPMASS=372.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tamoxifen - 40.0 eV [M+H]+
PI=PI
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SMILES=CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
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INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006115747
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115747
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tamoxifen - 40.0 eV [M+H]+
PI=PI
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INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006115749
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115749
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END IONS

BEGIN IONS
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BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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SPECTRUMID=CCMSLIB00006115754
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006115756
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115756
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373.290588	65137.101562
374.195709	144818.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115757
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SOURCE_INSTRUMENT=ESI-Orbitrap
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006115757
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115757
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006115759
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COLLISION_ENERGY=N/A
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INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006115759
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115759
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006115761
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115761
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115761
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006115762
PEPMASS=372.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tamoxifen - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115762
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115762
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=PI
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PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006115764
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115764
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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PI=PI
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INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115766
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115766
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279.024414	3425731.0
280.029297	7619268.0
288.008789	2385180.0
288.042694	36739752.0
289.048096	1510893.0
296.023285	1894679.0
302.058685	36174940.0
306.008911	71676008.0
308.998199	1416539.0
316.074707	4219546.0
320.069611	2425920.0
324.019592	66537608.0
336.019897	5156729.0
338.035309	232618304.0
348.100311	4445632.0
352.051208	162220896.0
384.076508	23399070.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115767
PEPMASS=384.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Felodipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115767
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115767
SCANS=1850
55.753201	1161932.0
58.5126	999826.8125
67.017403	4631048.0
68.9972	1258059.0
71.375298	1050904.0
84.044403	1574164.0
85.028297	1424109.0
85.355904	1198249.0
89.671501	1187877.0
99.043999	2046232.0
101.236801	1181161.0
106.065002	1556185.0
126.054901	1511351.0
128.034805	2244438.0
134.059692	1303219.0
140.070602	2123953.0
141.369705	1177021.0
142.049194	3608466.0
148.917297	1121719.0
150.054993	2501725.0
156.065598	2259143.0
162.023499	2130474.0
166.085907	4505191.0
172.955093	7939889.0
174.024902	1681595.0
176.038498	1818446.0
178.050507	2865706.0
179.074005	1475877.0
180.080994	3286590.0
182.202805	1244788.0
196.991699	3608605.0
207.069397	2708156.0
208.076096	2584787.0
208.991806	18704760.0
209.084106	1874665.0
210.075806	6892126.0
214.041306	5935147.0
215.029007	1407052.0
215.049698	7166068.0
216.057205	1888904.0
222.971207	14144180.0
230.012894	1402903.0
232.991394	2800842.0
236.002808	2523331.0
236.986801	5656954.0
238.107697	4843339.0
239.998199	3236593.0
242.036407	20956830.0
243.044403	41039968.0
244.052399	10783670.0
249.997803	1091185.0
250.018494	11208070.0
252.031799	1505152.0
254.082504	1986776.0
260.049408	2613463.0
260.985992	1565079.0
262.019012	4520096.0
263.026611	1682067.0
263.997894	11927370.0
264.979614	1784391.0
265.007904	2606949.0
268.09671	2201733.0
270.031586	15398610.0
278.013489	65663900.0
279.020996	4048229.0
280.029297	6683913.0
282.110901	1438105.0
288.042511	30724470.0
289.053009	1281692.0
302.058014	29761190.0
303.06839	2470569.0
306.008514	54904488.0
316.073486	4089001.0
322.006805	1504579.0
324.019012	51019472.0
336.021393	2910646.0
338.03479	191643696.0
339.041412	1531819.0
348.098999	2056535.0
352.050598	120643600.0
356.02951	2344756.0
384.076111	16679850.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115769
PEPMASS=384.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Felodipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115769
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115769
SCANS=1851
54.435299	990660.6875
67.017502	3889779.0
67.021202	1230293.0
67.451599	1051609.0
95.879501	1145754.0
99.044403	1362797.0
128.034195	1039520.0
134.060593	1499415.0
142.050293	2469769.0
150.054794	3859983.0
156.065903	1370713.0
162.023697	1650511.0
165.069794	1637215.0
166.086105	3821229.0
172.9552	6986938.0
173.497101	3888349.0
174.023407	1919691.0
176.039795	1194287.0
178.049393	3057463.0
180.081406	2330130.0
196.992401	3193852.0
207.067703	3071681.0
208.075104	1390065.0
208.992004	14282530.0
210.076096	7309454.0
214.042297	3767135.0
214.156403	1066758.0
215.049393	6927725.0
222.971497	9879742.0
236.986206	3835854.0
238.106995	3257510.0
239.997894	3825979.0
242.037003	17295030.0
243.044693	29968340.0
244.052505	9329777.0
248.952301	1193274.0
250.018799	9708957.0
252.0345	1398165.0
253.074493	2273336.0
254.082306	2421699.0
260.047394	3045136.0
262.019806	3012402.0
263.027802	2085484.0
263.997986	8402193.0
265.007507	1553170.0
268.097198	2300039.0
270.032013	13444040.0
278.013794	52625248.0
279.021393	1906393.0
280.029205	4877341.0
288.042694	27353240.0
296.025391	1354884.0
302.058411	26872690.0
306.008789	44684680.0
316.075592	3160228.0
320.070007	1378745.0
322.004486	2323036.0
324.019501	44489512.0
336.019806	2808796.0
338.035095	139418496.0
348.100311	2381898.0
352.050995	83968576.0
353.056396	1411372.0
384.076813	9214781.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115771
PEPMASS=384.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Felodipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115771
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115771
SCANS=1852
64.080704	871037.625
66.700104	798987.8125
67.017601	2066342.0
75.648903	720440.125
99.043701	834442.1875
106.388298	698497.375
134.059692	892804.375
142.050598	1320739.0
150.055893	1518540.0
166.085403	833932.8125
172.955307	4782067.0
173.496506	3094101.0
178.049606	1616560.0
180.081604	1164673.0
196.993393	858974.0
207.068497	1394870.0
208.076706	1027760.0
208.991806	6568442.0
209.084793	1222635.0
210.076202	4093894.0
210.095993	887999.125
214.041397	2284226.0
215.049805	4002657.0
215.070297	766661.3125
216.059296	737362.125
221.382095	1027668.0
222.9711	5168537.0
228.019806	912937.375
232.992493	950381.625
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238.107101	2790267.0
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242.036697	11401090.0
243.044693	18542790.0
244.052505	4740926.0
250.018402	5646383.0
253.070496	1015903.0
254.081894	1598506.0
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260.048096	1010427.0
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280.029999	2198520.0
288.042694	17592430.0
302.058197	14574970.0
306.008514	27124220.0
316.075012	1569972.0
322.00531	1272954.0
324.019196	27117820.0
336.02179	1819548.0
338.035004	100918304.0
339.03479	1455959.0
348.102814	1295408.0
352.050812	58128500.0
356.028412	818799.1875
384.075195	5872837.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115773
PEPMASS=384.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Felodipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115773
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115773
SCANS=1853
128.263794	109917.5
142.050003	121665.703125
173.475601	548243.0
208.993393	193296.40625
222.974304	240338.59375
238.107895	454035.90625
277.028015	492681.6875
278.014313	501012.8125
306.009003	1964718.0
320.070496	602198.125
324.019897	241056.90625
325.567413	150331.5
338.035187	285884800.0
339.038391	9523601.0
341.036713	269429.90625
348.1008	5182241.0
349.105194	259776.5
352.050995	227135200.0
353.054291	7726690.0
356.028992	1370786.0
366.941315	169069.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115774
PEPMASS=384.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Felodipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115774
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115774
SCANS=1854
107.3349	538222.125
107.985001	506030.1875
111.231697	622505.875
241.551605	1037994.0
278.0177	812708.3125
306.009705	4325445.0
320.070312	1358392.0
338.035614	508688384.0
339.038391	13674330.0
348.1008	10549430.0
352.0513	419875904.0
353.054901	12409190.0
356.030701	4309167.0
391.85379	1016511.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115776
PEPMASS=384.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Felodipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115776
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115776
SCANS=1855
118.106598	718840.625
167.301407	1087978.0
173.500198	2417471.0
187.173706	1032828.0
294.107086	1201403.0
305.755402	1337731.0
306.01181	1185294.0
338.035492	353902784.0
339.000702	1310295.0
339.039093	13566940.0
348.101196	4758507.0
352.0513	267993296.0
353.054504	14564170.0
356.028992	3849625.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115778
PEPMASS=384.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Felodipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115778
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115778
SCANS=1856
108.2966	496639.8125
108.731903	495177.1875
111.963203	678614.375
114.8526	686038.375
146.090607	765524.8125
160.2332	740845.8125
162.6306	807402.6875
173.475403	2254829.0
180.2836	705405.875
203.788895	934302.625
219.056503	938599.1875
338.035706	131302800.0
339.03891	7518653.0
341.586304	1017484.0
348.103912	1112430.0
352.051514	91875552.0
353.055298	6340329.0
356.029999	1786356.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115779
PEPMASS=384.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Felodipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115779
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115779
SCANS=1857
106.139099	231549.796875
125.988098	281376.90625
146.819702	288326.1875
149.398605	321496.3125
173.498795	703460.8125
175.888	302255.40625
204.861893	364625.59375
338.035614	39076680.0
339.039001	1192954.0
352.051392	27226810.0
353.054108	1249975.0
356.028412	1445515.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115781
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115781
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115781
SCANS=1858
55.321301	7310053.0
57.262001	7264035.0
65.6614	7439180.0
77.807503	7258505.0
79.0541	16987670.0
80.0495	13401040.0
84.080399	176328800.0
93.437897	7693396.0
95.859398	7836682.0
105.044701	9312030.0
126.203102	8847287.0
129.044907	8838522.0
142.665604	7390783.0
152.062607	29328160.0
153.069504	43029720.0
165.070007	29378880.0
167.072693	20482830.0
167.154205	51328688.0
169.065796	13328900.0
173.500702	12946700.0
178.065002	21322370.0
179.057602	13101520.0
179.072906	74582944.0
180.080597	429034496.0
190.065002	89376976.0
191.073898	11537290.0
192.066605	68346992.0
192.081207	111150496.0
195.149094	432147296.0
196.075607	50395400.0
205.075897	184569408.0
206.083893	340208512.0
207.091705	2606419968.0
208.075806	36354368.0
235.096802	14315250.0
320.179688	9819659.0
386.223206	75116840.0
401.234589	58225820.0
429.240509	943057472.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115783
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115783
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115783
SCANS=1859
67.053902	9050858.0
78.869598	7830644.0
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80.0494	16088930.0
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101.818001	7467438.0
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110.2547	7738343.0
120.7556	7003217.0
140.049194	8753865.0
152.061905	23944350.0
153.069504	49073512.0
154.896896	8886459.0
155.059601	9579536.0
165.069702	23133640.0
167.073303	21501320.0
167.154099	44645960.0
169.065002	15188320.0
173.471207	19615540.0
178.065094	26528300.0
179.072601	69349984.0
180.080505	404153696.0
190.065002	81618248.0
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192.066498	63567432.0
192.080994	102522200.0
192.330704	8383734.0
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205.076004	167115008.0
206.083801	330206208.0
207.091507	2664907008.0
208.075394	28488140.0
235.096893	17489520.0
386.223297	77126112.0
401.234192	62185200.0
429.240295	928572032.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115784
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115784
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115784
SCANS=1860
50.105099	8005102.0
50.289902	7495364.0
52.4613	8074280.0
52.915001	7295827.0
64.422798	7813948.0
72.898003	8797810.0
79.054298	14811920.0
80.049301	16083580.0
84.080498	154450800.0
88.711403	7509741.0
95.049301	14541070.0
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151.575394	9267073.0
152.062103	30235990.0
152.074799	7924347.0
153.069794	36272120.0
165.070496	22733090.0
167.073105	23340360.0
167.154007	41499060.0
173.473404	24970790.0
178.065094	28185030.0
179.0728	78803504.0
180.080597	428532896.0
190.064896	82087024.0
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192.0811	109766704.0
195.149094	434853888.0
196.075897	70032304.0
205.076202	159548704.0
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207.091705	2673981952.0
208.075806	26612550.0
235.097504	26370190.0
386.223389	94551288.0
401.235107	58783168.0
429.240601	1054177984.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115786
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115786
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115786
SCANS=1861
78.215103	7946836.0
78.781898	9433896.0
79.054199	13349430.0
83.925102	8637086.0
84.080399	136573504.0
95.049301	14204310.0
112.075798	10595120.0
125.295097	8278614.0
129.044403	14738330.0
140.049698	10422750.0
141.418793	9337864.0
152.062103	20562900.0
153.069504	51353220.0
165.069794	28602160.0
167.072906	16465630.0
167.154205	44055120.0
169.064896	17920380.0
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173.475403	38047848.0
178.065704	23210260.0
179.057693	8169947.0
179.0728	82228992.0
180.080505	387819904.0
190.065002	76196016.0
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192.066299	54322660.0
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195.149002	398667200.0
196.075607	47882528.0
205.075897	163600000.0
206.083801	341654592.0
207.091599	2689754112.0
208.075394	32746930.0
235.098495	18254100.0
386.2229	82800528.0
401.234406	66567840.0
416.053192	10520440.0
429.240387	1000851008.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115788
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115788
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115788
SCANS=1862
71.429802	7176362.0
79.0541	12811860.0
80.049599	8972153.0
84.080498	146915104.0
95.049202	13918280.0
103.456802	7056945.0
105.044601	11263630.0
129.0448	10313890.0
134.615494	9501329.0
140.050598	9480405.0
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153.069504	41076240.0
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167.1539	43264260.0
169.065598	14848330.0
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178.065308	20304530.0
179.072998	64380800.0
180.080597	392925312.0
190.065094	69453216.0
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192.066498	51466448.0
192.081207	106807904.0
195.149094	426733088.0
196.075699	58260168.0
205.076096	157424304.0
206.084	284439616.0
207.091705	2611917056.0
208.075607	30956610.0
234.471802	8284210.0
235.096603	16472150.0
386.223785	74370784.0
401.234711	56100968.0
429.240601	1069569024.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115789
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115789
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115789
SCANS=1863
114.989502	4136006.0
118.926399	5173007.0
130.096603	5949755.0
167.154007	18189220.0
170.506607	7763869.0
173.475693	22947970.0
178.065506	7606458.0
179.073593	10579990.0
180.080704	80134808.0
190.065903	18809620.0
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192.068802	7892308.0
195.1492	537684672.0
196.0755	25315150.0
205.076996	17429210.0
206.083893	94247696.0
207.091797	3069159936.0
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207.125702	91746144.0
208.095001	60997480.0
325.808105	7047375.0
386.223999	227158896.0
387.229889	8252238.0
401.234894	606912384.0
402.240387	13143270.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115791
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115791
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115791
SCANS=1864
129.489197	7209044.0
144.404297	7273256.0
167.154205	25724720.0
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180.080704	81525040.0
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206.083694	74496528.0
207.091797	2895265024.0
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208.094803	59462248.0
233.122406	7316487.0
308.688202	7293295.0
386.223999	221094800.0
401.234802	536325088.0
402.235809	16140330.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115793
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115793
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115793
SCANS=1865
146.213699	7762045.0
167.154007	22412840.0
173.497101	40986740.0
180.080704	78109080.0
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290.403503	8186803.0
341.315613	8029953.0
386.224213	211988000.0
401.235107	570857088.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115795
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115795
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115795
SCANS=1866
128.930893	6473153.0
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207.091797	2428028928.0
207.125702	69797992.0
208.095093	48032860.0
225.272003	8257139.0
386.224213	189965792.0
401.234894	499752192.0
402.23819	25812630.0
429.117493	11086850.0
437.228088	8791100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115796
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115796
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115796
SCANS=1867
115.040298	5036314.0
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167.154099	20746630.0
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180.080704	61469352.0
190.066193	15520490.0
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205.076996	16352090.0
206.084	75209856.0
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207.115494	83712600.0
207.125595	75840160.0
290.491486	7618724.0
386.224091	205580992.0
401.235107	517777888.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115798
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115798
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115798
SCANS=1868
50.015301	32621.359375
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50.2481	27460.080078
50.8055	22508.289062
51.023102	90852.132812
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56.049801	47194.71875
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65.038902	36385.878906
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67.054298	1045748.0
67.1269	32509.429688
69.069801	58897.5
77.038696	536445.3125
78.959503	32027.429688
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79.079102	21897.490234
79.147301	61154.878906
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80.0495	2492365.0
80.144302	64786.128906
81.07	204077.703125
82.0653	24975.779297
83.963203	31124.439453
83.9758	172799.203125
83.982101	603037.625
83.996803	31801.820312
84.080803	24549400.0
84.167603	38849.648438
84.173897	39724.949219
84.1763	45261.539062
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386.223206	92880.632812
401.2341	61003.800781
411.508911	55716.671875
429.237091	68272.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115800
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115800
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115800
SCANS=1869
54.807598	1679055.0
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355.338593	1955316.0
386.220886	2834866.0
412.342194	2279670.0
429.237915	3085154.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115802
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115802
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115802
SCANS=1870
50.663502	2845701.0
79.053802	3150481.0
80.049103	6155203.0
84.080299	41027820.0
152.062607	3475963.0
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207.091507	436235808.0
207.490204	5965964.0
412.214203	9090967.0
412.271301	5977681.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115803
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115803
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115803
SCANS=1871
54.096802	1722368.0
57.334599	1762306.0
62.513699	1977662.0
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207.091705	216611200.0
207.490295	2074669.0
235.097595	3075714.0
412.184601	3026725.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115805
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115805
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115805
SCANS=1872
84.080399	10956790.0
87.947304	990761.6875
95.048599	1175957.0
98.192001	826851.875
110.942802	892064.625
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153.069199	2174092.0
167.072296	927671.6875
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178.077896	1177119.0
179.073105	2199517.0
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190.065201	3649149.0
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205.076096	3931252.0
206.083801	9285609.0
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207.091797	108265200.0
207.486404	1584844.0
412.10849	1128968.0
417.738708	956816.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115807
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115807
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115807
SCANS=1873
136.259995	888422.5
149.182205	919465.375
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153.069107	1346484.0
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206.261597	2006184.0
206.280807	1745114.0
207.091599	1282078976.0
207.906998	1903209.0
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318.162109	2419004.0
326.903107	1235523.0
386.222412	88611288.0
401.233307	333937312.0
409.894501	2389778.0
429.239197	2700047.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115809
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115809
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115809
SCANS=1874
120.056297	1875380.0
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149.445099	2334805.0
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161.070908	2480509.0
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180.0802	5226684.0
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207.091797	322165600.0
241.412598	3011850.0
386.222412	24793880.0
401.233185	99613152.0
409.174591	3451401.0
409.448792	4295047.0
409.501801	5060202.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115810
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Avapro - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115810
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115810
SCANS=1875
115.642303	369554.59375
126.108101	425299.59375
132.363007	483462.59375
136.779205	568469.375
167.154205	1180608.0
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208.0952	1001781.0
241.610703	612338.5
243.171799	549139.625
386.223999	11315850.0
401.234711	53409392.0
409.825714	741809.8125
409.893311	1115208.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115812
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115812
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115812
SCANS=1876
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58.0648	32013170.0
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136.051498	6538316.0
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150.0672	421910016.0
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152.082199	8436930.0
165.090805	1420595968.0
165.114899	38935192.0
177.090805	36589360.0
191.107193	6746457.0
217.108704	9079544.0
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243.138901	9926473.0
245.140503	10625800.0
260.164307	77636384.0
261.160095	21421380.0
265.014099	5140258.0
281.207886	5595353.0
303.206909	253647392.0
307.347504	4888315.0
373.602905	5729362.0
455.291107	1180419968.0
456.292694	8058030.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115813
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115813
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115813
SCANS=1877
51.681499	5283090.0
57.4809	5394465.0
58.0648	26568810.0
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62.134102	5314074.0
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74.558998	5829234.0
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118.041397	12316450.0
119.049202	9016567.0
120.0569	16419070.0
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165.090805	1393372032.0
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210.477798	6498474.0
218.1185	11947500.0
245.141495	5956817.0
260.164612	68470560.0
261.160187	23661320.0
303.206909	241044000.0
455.291107	1009278016.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115815
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115815
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115815
SCANS=1878
58.064899	30915030.0
63.0518	5799036.0
72.520599	5518045.0
74.487801	6186861.0
79.053902	20765070.0
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91.054497	10395370.0
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103.053902	30679360.0
105.069397	69495024.0
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118.040802	17567140.0
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120.056801	15427060.0
121.0644	19620160.0
122.0961	10154010.0
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133.064407	55189232.0
134.072296	56927272.0
135.043793	48789208.0
135.080002	23116820.0
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145.051804	7437477.0
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150.0672	374602400.0
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154.177704	6111484.0
165.090897	1345927936.0
165.115204	38728280.0
177.090897	32056610.0
191.108093	6462478.0
199.219406	6126099.0
218.118393	15050530.0
243.140594	7884526.0
260.164886	80426792.0
261.1604	24524680.0
303.207001	228983200.0
455.291504	991572992.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115816
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115816
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115816
SCANS=1879
56.130299	7688323.0
58.064899	26212080.0
62.4347	5630494.0
79.053902	26440870.0
86.0961	7032135.0
95.048798	8363091.0
96.080902	6437882.0
103.053902	31280520.0
105.044502	8794083.0
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107.049103	12749150.0
113.192703	6632419.0
118.041298	10773890.0
120.057297	11685220.0
121.064499	34185560.0
122.072197	9512556.0
122.096298	13010460.0
133.064407	67249920.0
134.072098	63135552.0
134.806702	6664424.0
135.043594	54720980.0
135.0802	35342300.0
138.067398	9021988.0
139.076202	7484702.0
142.362701	6460038.0
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150.0672	411314112.0
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165.090805	1374448000.0
165.114899	35048720.0
173.472198	20256210.0
177.091095	32365490.0
218.117493	16950490.0
233.153198	7391954.0
243.139206	6552963.0
260.164398	81453392.0
261.160706	29166650.0
303.206909	223166000.0
376.2453	6631951.0
455.291107	1064089024.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115818
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115818
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115818
SCANS=1880
52.601501	6399595.0
53.080399	5715834.0
58.0648	28213340.0
58.355202	4875062.0
59.779301	4812109.0
74.845703	5133151.0
79.053802	23696410.0
84.0802	6712375.0
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91.054001	13072150.0
103.053802	27927620.0
105.069504	89867832.0
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120.056503	18441860.0
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150.0672	382511008.0
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165.090805	1320285952.0
165.114899	34217700.0
173.503693	10258320.0
177.090805	42884520.0
191.106705	7502679.0
202.380493	5996736.0
218.117096	21259320.0
260.137604	6352197.0
260.165009	78039640.0
261.15979	25346220.0
303.207001	206128192.0
455.291199	1029374976.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115819
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115819
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115819
SCANS=1881
122.107002	4069532.0
126.167397	4007597.0
133.065506	8398846.0
135.043793	26261280.0
149.060898	4787482.0
150.067398	114941800.0
165.090897	840502912.0
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166.093903	4852293.0
177.091507	7038599.0
214.352707	5129788.0
214.375504	6656322.0
260.164886	79642944.0
303.207611	957577408.0
304.211212	15967980.0
386.234314	14680990.0
455.227386	9662493.0
455.292114	108747800.0
456.296295	13602210.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115821
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115821
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115821
SCANS=1882
131.049301	4800670.0
133.065002	11048500.0
135.043793	25260710.0
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136.164993	3908994.0
149.060394	7704574.0
150.067398	144076192.0
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165.108093	45251500.0
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177.091202	8053983.0
236.065598	5624183.0
243.139801	5810605.0
251.070206	5385815.0
256.527802	6033873.0
257.132294	4884199.0
260.165009	101306704.0
261.160706	8931058.0
264.193909	6379978.0
303.207611	1027225024.0
304.2117	12053630.0
386.233093	23502060.0
455.230194	6740741.0
455.292114	128357600.0
456.29599	14641960.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115822
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115822
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115822
SCANS=1883
132.884903	6273538.0
133.065094	12273970.0
134.0728	7394609.0
134.257904	4774155.0
135.044006	24151000.0
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233.1539	9064534.0
243.139694	7134824.0
260.164886	105926896.0
261.162201	8062269.0
264.197906	8635658.0
291.208801	7022792.0
303.207611	1045844992.0
304.210297	11076010.0
386.233398	18456800.0
396.20871	6333688.0
455.292297	135567600.0
456.294708	9332617.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115824
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115824
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115824
SCANS=1884
133.064499	10065540.0
134.0728	7538549.0
135.043793	25430390.0
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150.067307	131222096.0
151.039398	5218081.0
164.283707	6300811.0
165.090805	868782720.0
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165.114807	28222620.0
207.153503	6299336.0
208.104202	6339212.0
260.164795	98926248.0
264.196106	6817879.0
303.207397	981446528.0
304.210907	12006760.0
386.231903	19052100.0
397.779297	6838484.0
455.22821	7269353.0
455.291809	107562000.0
456.295898	7452057.0
465.832611	6610330.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115826
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115826
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115826
SCANS=1885
133.065002	8326084.0
135.0439	21861180.0
149.060196	6227236.0
150.067398	105121400.0
153.555801	4527954.0
153.668594	5314861.0
159.495102	5725541.0
165.090805	827040576.0
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165.1147	25506430.0
166.094696	7527612.0
233.156906	7001187.0
260.164612	97524872.0
261.162689	9548527.0
263.383606	6496124.0
303.207489	907792128.0
304.211212	13784230.0
313.598694	6845842.0
386.235901	10701670.0
455.291809	110292200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115828
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115828
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115828
SCANS=1886
58.064899	13039070.0
58.757401	1329210.0
67.012497	1430747.0
79.053902	6161639.0
84.080597	1775621.0
91.0541	2291986.0
95.048897	2663119.0
103.054001	7910337.0
104.062103	1326683.0
105.069603	23787260.0
107.048897	4002745.0
118.0411	4455788.0
119.049202	3002384.0
120.056999	2952692.0
121.064499	5137555.0
122.072502	2778119.0
122.095901	2609012.0
123.080902	1630465.0
133.055099	1759391.0
133.064499	19941260.0
134.072296	14608100.0
134.606003	1260152.0
135.043793	11762900.0
135.080093	8504720.0
136.051895	1482138.0
137.059494	1392445.0
138.067001	2183322.0
150.067307	86424864.0
151.075195	11392270.0
165.090805	353849984.0
177.091003	7329990.0
191.106903	1431433.0
218.118195	2111472.0
260.163513	6387920.0
261.160706	1755750.0
303.206787	14414090.0
412.147614	2248585.0
455.290894	6852380.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115830
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115830
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115830
SCANS=1887
50.754601	1273834.0
58.020401	1299041.0
58.065102	11784280.0
63.5839	1615025.0
79.0541	8028439.0
84.080704	3050775.0
91.054298	2746625.0
96.081001	3334623.0
103.054398	6953734.0
105.069901	26575840.0
107.049004	3079691.0
109.065201	1399095.0
110.095901	1466539.0
112.268097	1416524.0
118.041298	4878544.0
119.049103	3051664.0
120.057297	2917355.0
121.064796	5343362.0
122.073097	1820981.0
122.096298	5517091.0
123.080902	1520042.0
133.064896	20247590.0
133.075806	1826507.0
134.072693	14762550.0
135.044098	10389080.0
135.080597	7580973.0
137.060104	1734072.0
138.0672	1325893.0
139.075394	2485739.0
140.657898	1463248.0
149.059097	1675176.0
150.067703	94597424.0
151.075394	10654520.0
152.084106	1778709.0
162.726898	1275481.0
165.091202	387319392.0
176.067596	1367402.0
177.090805	4727531.0
216.074493	1563179.0
218.116501	1976624.0
260.165405	5750434.0
303.207092	18318820.0
412.074799	2362374.0
455.29071	6030097.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115831
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115831
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115831
SCANS=1888
58.064899	12237040.0
67.2882	1705732.0
74.400398	1806598.0
76.332497	1414742.0
79.053802	5483536.0
91.053902	3561054.0
95.049103	2981885.0
96.080498	3223570.0
96.584198	1330710.0
103.053902	8906471.0
105.044601	1650692.0
105.069504	29506720.0
107.049103	4116124.0
118.040901	4359550.0
119.0485	3672497.0
120.056801	4467758.0
121.064598	6688090.0
122.096001	2752481.0
123.0802	2955490.0
131.048401	2599325.0
133.064499	21582360.0
134.072098	17492620.0
135.043793	13675790.0
135.080093	10330210.0
136.051498	2800953.0
137.059494	2479182.0
138.0672	2509746.0
139.074905	2593731.0
149.828094	2091021.0
150.0672	105364200.0
151.075104	13193800.0
159.556503	1838700.0
164.815598	5071067.0
165.090698	433642816.0
165.359802	3170246.0
165.375504	4706790.0
167.9245	1611757.0
177.090698	7644326.0
191.106598	2023856.0
218.117493	2396986.0
260.163605	6375803.0
303.20639	23427140.0
411.769287	3070478.0
411.8237	2066108.0
455.288513	4300279.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115833
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115833
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115833
SCANS=1889
58.062401	1369890.0
58.064899	15686390.0
60.580101	1428425.0
66.808701	1435526.0
79.053902	9448196.0
84.080498	2127370.0
86.096397	2623931.0
87.232597	1392155.0
91.053902	2979496.0
95.048599	3028742.0
95.084602	1446609.0
96.080399	2762516.0
103.053902	10729830.0
104.061302	2522210.0
105.069504	31635950.0
107.049103	4079256.0
107.085701	2041775.0
110.096397	1494823.0
118.040901	4622826.0
119.048599	2359477.0
120.056396	6162176.0
121.0644	8859311.0
122.072197	3453337.0
122.096199	4490471.0
131.049301	1355399.0
133.064407	23204460.0
134.072205	18304390.0
135.043701	13278030.0
135.080093	9864653.0
136.051102	1780363.0
137.059296	2064476.0
138.067307	1643697.0
149.059402	3115825.0
150.0672	118709904.0
151.074997	14540480.0
164.812607	3086651.0
165.090607	352157504.0
165.376404	3148920.0
177.090607	7807189.0
218.116501	2936166.0
260.164795	5028067.0
261.159088	2523308.0
303.206512	15058620.0
388.021515	1429671.0
411.924896	1690016.0
411.979187	2262229.0
455.290985	4740666.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115835
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115835
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115835
SCANS=1890
58.064999	14153950.0
79.0541	9207868.0
84.081001	1582837.0
85.607597	2118518.0
86.0961	2008323.0
91.054298	3852860.0
95.048798	2746158.0
96.080597	3185829.0
103.0541	10695770.0
105.069702	34560900.0
107.048698	4829250.0
118.041199	5796261.0
119.048698	4609875.0
120.056801	5685198.0
121.0644	9139568.0
122.072403	2660627.0
122.096199	4414838.0
131.049103	2773261.0
133.064499	23943060.0
134.072296	19773930.0
135.043793	16466150.0
135.080307	10812600.0
136.051605	2827694.0
138.066696	2725737.0
139.075806	2126275.0
149.059296	2338075.0
149.824203	1769967.0
150.067307	118641200.0
151.075195	16856930.0
164.811005	4153104.0
165.090805	427922912.0
165.378906	2632643.0
177.090607	7572237.0
218.118896	3523092.0
253.0168	1903802.0
260.163696	5595421.0
261.1604	3388608.0
303.20639	21620730.0
347.540009	1847896.0
376.118988	1854716.0
411.999298	3464370.0
455.287292	3981988.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115837
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115837
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115837
SCANS=1891
133.064697	2584537.0
134.071899	2829354.0
134.312897	1159522.0
135.043701	6232745.0
135.116592	1203584.0
149.059296	2346276.0
150.067307	31831620.0
165.090805	224777296.0
177.091507	1668237.0
202.059296	299.75
243.139297	1651380.0
260.164795	23882680.0
261.161194	2433269.0
291.20871	2002370.0
303.207397	244781696.0
304.210388	2395641.0
386.233612	4185738.0
409.970306	2435402.0
410.028015	2713928.0
455.292114	85760832.0
456.295898	6487681.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115839
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115839
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115839
SCANS=1892
131.048996	516984.3125
132.056305	60875.671875
133.029007	61891.109375
133.064697	1365446.0
134.072495	731679.625
135.0439	3748502.0
135.080399	544564.8125
136.052307	80334.25
137.060394	97537.21875
137.095306	100669.5
139.075302	101535.296875
149.059799	976852.375
150.067398	16856280.0
151.038803	153808.09375
151.075302	762405.0
163.077103	81196.4375
164.500305	139948.5
164.513397	144303.796875
164.820007	168480.796875
165.090897	106794200.0
165.356598	80545.34375
165.367996	88081.492188
165.671097	161351.5
165.684692	107708.703125
171.454803	77961.5625
175.075699	104420.0
177.075104	117159.0
177.090698	1188423.0
190.087494	81405.296875
197.096298	145538.90625
201.090302	98947.109375
212.118805	171335.5
215.106903	104002.796875
217.110199	148474.203125
218.117706	541189.125
228.116104	114128.296875
229.145203	88185.976562
233.154007	595956.1875
234.149506	243145.796875
243.137802	1026942.0
245.140793	224630.796875
260.164398	15545370.0
261.15979	1207504.0
264.195496	804397.0
291.205811	404899.3125
301.771393	143269.796875
303.206512	112220600.0
304.650909	173854.203125
386.2323	1827351.0
409.350708	161728.40625
409.409302	135341.90625
428.277802	233023.59375
440.267609	245526.90625
452.580994	168298.90625
452.657288	235639.296875
454.053406	103943.101562
455.289703	171976800.0
456.292999	4243524.0
456.501404	106131.796875
456.709991	103115.0
457.947998	226707.5
458.023712	162594.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115840
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115840
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115840
SCANS=1893
131.048904	560166.125
132.055405	51604.339844
133.053604	68032.226562
133.064407	1425257.0
134.072098	649492.6875
135.043701	3511021.0
135.080002	648290.375
136.052399	103265.601562
137.060394	93968.53125
137.0961	64370.578125
142.529907	49351.601562
146.072403	88713.632812
149.059494	854936.375
150.0672	16126320.0
151.038193	219139.0
151.075195	608829.875
163.076904	59637.800781
164.502594	83874.796875
165.090607	103131296.0
175.072998	84079.921875
177.090698	967028.8125
196.134598	128015.703125
201.089996	75671.273438
212.118698	121635.703125
215.106995	112360.703125
218.117706	371337.6875
228.115295	110250.898438
232.134293	95536.773438
233.153793	567552.875
234.149094	213277.296875
243.138	907760.5
245.140793	346907.3125
260.164612	14166510.0
261.159912	1049727.0
264.195801	728826.125
289.188812	73964.679688
291.206909	398855.5
301.746185	93769.078125
303.207001	107286000.0
304.209198	98875.546875
386.233612	1998328.0
409.259491	153102.09375
423.265015	70713.46875
428.281708	207484.40625
440.269104	198768.59375
452.604614	116805.5
455.291504	163737904.0
456.294586	3919355.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115842
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115842
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115842
SCANS=1894
121.066704	65927.546875
131.048996	454550.1875
133.028702	60021.929688
133.064606	1163479.0
134.072205	778334.8125
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136.051895	108653.5
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149.059494	830104.8125
150.067307	15043670.0
151.038696	161992.5
151.075195	580618.125
163.076202	100344.296875
164.805893	190854.40625
165.090805	94392448.0
165.382797	88875.382812
165.399506	70463.710938
165.684097	70360.617188
175.075302	107128.5
176.070297	74285.890625
177.090805	1004479.0
191.106293	88731.828125
197.095901	83214.71875
212.118698	148164.203125
215.106705	117676.398438
218.117996	433935.8125
219.136398	80162.289062
233.1539	604179.8125
234.150101	170031.203125
243.138306	880549.5
245.140701	223830.296875
247.139297	82718.03125
260.164795	13652420.0
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288.185394	77377.71875
291.206696	282781.1875
302.50119	102334.703125
303.207214	99479352.0
317.223297	125042.5
386.233612	1539447.0
409.178894	91792.09375
409.238892	157580.90625
428.283813	100878.296875
440.267609	154627.203125
452.60321	67623.507812
453.990112	135199.203125
455.291901	149490496.0
456.295013	4017642.0
456.709595	117173.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115844
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Verapamil - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115844
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115844
SCANS=1895
131.048798	405550.5
133.028198	109960.601562
133.064499	1334675.0
134.072205	682785.6875
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136.052094	97880.71875
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145.416	62410.921875
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160.052399	78741.632812
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176.070099	90404.648438
177.090805	1154378.0
198.349396	79489.476562
212.118698	142399.796875
215.1073	114195.5
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218.117996	427638.8125
228.115402	108051.203125
228.137207	126692.203125
232.135406	87427.546875
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243.138107	873624.1875
245.141602	245599.5
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288.18631	110774.5
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291.206604	315227.8125
303.207092	108483904.0
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317.222504	145522.296875
338.111511	94256.71875
386.233002	1775617.0
409.202606	161901.703125
428.280609	216925.90625
440.268311	153162.0
455.291809	162502896.0
456.294891	4275424.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115846
PEPMASS=480.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115846
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115846
SCANS=1896
53.461201	5098382.0
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183.105698	7603316.0
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298.095215	47944040.0
313.08371	8460904.0
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315.098114	883974528.0
359.124695	232487200.0
480.213898	372801088.0
490.900299	6226618.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115847
PEPMASS=480.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115847
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115847
SCANS=1897
67.017998	8703562.0
81.033699	5687918.0
87.760201	4883684.0
90.404198	5794292.0
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105.069397	29507190.0
122.727203	5568973.0
128.484299	4596417.0
133.196594	5279881.0
147.938705	4842281.0
148.111694	367578592.0
150.4711	6032069.0
165.078094	15464080.0
166.122406	379736704.0
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183.104507	9426987.0
193.110794	11316000.0
200.033493	6638335.0
208.075806	10114120.0
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226.086197	73237040.0
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236.071198	14111940.0
237.078201	8710995.0
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255.856995	6040706.0
256.096588	9067177.0
267.089203	41573128.0
268.096802	53939208.0
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283.071808	41061192.0
298.095215	50164112.0
313.133209	10131380.0
315.097809	873735808.0
322.416412	5406394.0
359.124115	222310000.0
480.213409	422392512.0
482.855103	6002818.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115849
PEPMASS=480.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115849
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115849
SCANS=1898
58.065102	8729201.0
61.813301	5202394.0
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196.075104	6109788.0
200.034698	5485108.0
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256.096313	8650388.0
267.0896	48885440.0
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298.095398	61779380.0
313.085297	6923427.0
313.131592	14550660.0
315.097992	823818368.0
344.620605	5344116.0
359.124512	211439104.0
480.213715	372864608.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115851
PEPMASS=480.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115851
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115851
SCANS=1899
61.576199	4926645.0
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103.971603	4357992.0
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236.071106	13017350.0
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315.097992	852288384.0
359.124512	237709296.0
480.213715	429190496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115852
PEPMASS=480.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115852
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115852
SCANS=1900
67.017998	8392318.0
72.0382	4673477.0
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480.213898	352854496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115854
PEPMASS=480.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115854
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115854
SCANS=1901
129.3452	4473976.0
148.111893	57870700.0
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316.101807	29677370.0
359.124908	292544000.0
360.129913	9566848.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115856
PEPMASS=480.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115856
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115856
SCANS=1902
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359.125092	379491584.0
360.129303	6917733.0
419.5466	5397578.0
436.902313	5415365.0
480.994202	5855913.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115857
PEPMASS=480.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115857
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115857
SCANS=1903
131.775497	3753195.0
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315.098114	749716928.0
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467.27359	5861287.0
478.486206	6303518.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115859
PEPMASS=480.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115859
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115859
SCANS=1904
135.889893	3965595.0
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359.124695	261404800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115861
PEPMASS=480.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115861
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115861
SCANS=1905
148.112	38349208.0
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360.127686	15006320.0
416.872589	4681391.0
448.189789	5541773.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115862
PEPMASS=480.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
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INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115862
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115862
SCANS=1906
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315.097687	66289208.0
359.124603	8487659.0
412.154785	2060340.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115864
PEPMASS=480.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
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INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115864
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115864
SCANS=1907
54.767101	2083022.0
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315.0979	72762008.0
352.329987	2299896.0
359.123596	8831500.0
412.075714	3286787.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115866
PEPMASS=480.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115866
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115866
SCANS=1908
52.9067	1239995.0
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147.874496	2619748.0
148.112	234198000.0
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315.09729	88402144.0
359.124115	12742610.0
412.191589	1720718.0
412.35321	3097342.0
473.127106	1661711.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115867
PEPMASS=480.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
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INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115867
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115867
SCANS=1909
54.552898	1820225.0
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412.220612	2610545.0
412.281311	2856165.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115869
PEPMASS=480.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115869
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115869
SCANS=1910
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412.383209	1603973.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115871
PEPMASS=480.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
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INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115871
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115871
SCANS=1911
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410.05481	2222980.0
410.114899	2244882.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115872
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115872
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115872
SCANS=1912
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359.124908	125094304.0
398.915985	1906549.0
410.075806	2885543.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115874
PEPMASS=480.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicardipine - 30.0 eV [M+H]+
PI=PI
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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436.196808	9215276.0
448.197998	49856432.0
609.281616	303578112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115907
PEPMASS=609.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-reserpine - 40.0 eV [M+H]+
PI=PI
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INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
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SPECTRUMID=CCMSLIB00006115907
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115907
SCANS=1932
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577.256714	9385879.0
609.281616	400039104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115908
PEPMASS=609.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-reserpine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
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INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115908
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115908
SCANS=1933
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609.281921	352176384.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115910
PEPMASS=609.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-reserpine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
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INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115910
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115910
SCANS=1934
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609.281982	364538112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115912
PEPMASS=609.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-reserpine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
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INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115912
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115912
SCANS=1935
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385.433807	4128480.0
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448.197693	55659320.0
577.253479	9053611.0
609.281921	408181504.0
610.287109	4924387.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115913
PEPMASS=609.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-reserpine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
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INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115913
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115913
SCANS=1936
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609.283813	25407750.0
610.284973	11073230.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115916
PEPMASS=609.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-reserpine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
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INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115916
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115916
SCANS=1937
173.472	7191055.0
174.091293	10772720.0
192.101898	10249860.0
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592.256714	13930730.0
609.283875	22783970.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115917
PEPMASS=609.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-reserpine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115917
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115917
SCANS=1938
162.353897	3493323.0
174.091095	13773890.0
174.106201	3078993.0
190.3461	3320527.0
192.102097	9251942.0
195.065399	69938488.0
204.101395	3472405.0
224.128204	9668876.0
227.344101	2750457.0
236.128006	33433040.0
239.366898	3458393.0
242.140305	4675288.0
254.139099	3339463.0
336.162506	6254481.0
348.161591	8785993.0
353.127502	5995687.0
365.187286	44193420.0
366.17511	4992510.0
368.150085	40554940.0
380.18869	8482807.0
397.213593	517309696.0
398.20929	9834593.0
402.156097	4066608.0
404.174988	7221865.0
409.6492	3316605.0
413.210693	5863933.0
434.183899	8655946.0
436.134186	5224709.0
436.198212	107366096.0
448.198212	521653408.0
449.204315	7436625.0
560.230774	5491785.0
577.257019	122825600.0
578.259216	5623021.0
591.272827	11412450.0
592.257019	10148990.0
609.28418	27245660.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115919
PEPMASS=609.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-reserpine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115919
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115919
SCANS=1939
173.475204	16322030.0
174.0914	14926230.0
182.745804	2915985.0
192.102203	10539430.0
195.065201	80028952.0
208.916	3096736.0
224.128296	9241475.0
236.128296	36974312.0
288.140503	3835690.0
336.160614	5698336.0
348.161285	10888590.0
353.130493	5041762.0
354.17511	4086646.0
365.187012	64271220.0
366.172485	10173390.0
368.109497	3542472.0
368.150391	38323088.0
380.189301	6473699.0
397.213409	577818368.0
398.214508	18216770.0
404.171204	10690070.0
413.208496	8832348.0
434.182007	19170480.0
436.197815	110545000.0
437.210388	5008340.0
448.197998	575302272.0
449.200104	18320340.0
560.234009	5171363.0
577.25708	133006304.0
578.256592	6598744.0
580.255981	5058828.0
591.271179	10694890.0
592.257385	13691740.0
609.283203	22770880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115921
PEPMASS=609.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-reserpine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115921
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115921
SCANS=1940
174.091599	9239724.0
192.102295	5952811.0
195.065308	84503456.0
215.116196	4312082.0
224.128403	13667050.0
236.128494	31663330.0
242.139404	4154677.0
291.967896	3524631.0
322.146912	5909249.0
333.163696	6402518.0
336.160706	10851340.0
348.162109	7773716.0
365.187286	54047728.0
366.175598	5813569.0
368.150085	35458208.0
380.189697	4319412.0
397.213409	547481920.0
398.214508	11196140.0
404.171204	9590791.0
411.530701	4429504.0
413.209503	5767347.0
434.184814	10801200.0
436.197815	108698800.0
448.197998	528783488.0
449.203308	9343067.0
560.229797	9523619.0
577.256714	128475104.0
578.261719	5191283.0
580.256226	7269265.0
591.26947	12870150.0
592.25592	7305671.0
609.284973	27173160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115922
PEPMASS=310.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fluoxetine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F
INCHI=InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIAUX=RTHCYVBBDHJXIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115922
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115922
SCANS=1941
58.6394	2860988.0
69.777199	2718439.0
78.311096	2664519.0
148.111801	8131179.0
173.475006	8767478.0
310.141693	10133580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115924
PEPMASS=310.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fluoxetine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F
INCHI=InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIAUX=RTHCYVBBDHJXIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115924
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115924
SCANS=1942
109.216499	5654.100098
138.878494	6209.689941
148.111893	199821.703125
159.845795	5772.649902
221.397903	7721.189941
286.913513	6296.609863
295.89151	24428.039062
296.187897	7209.27002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115925
PEPMASS=310.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fluoxetine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F
INCHI=InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIAUX=RTHCYVBBDHJXIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115925
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115925
SCANS=1943
116.802399	67935.617188
145.780899	68649.453125
146.123199	71159.75
147.621994	79510.898438
148.111893	43043968.0
149.116302	68822.710938
156.473007	69319.90625
173.252197	81967.398438
259.093292	614718.5
290.135101	399322.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115926
PEPMASS=310.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fluoxetine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F
INCHI=InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIAUX=RTHCYVBBDHJXIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115926
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115926
SCANS=1944
83.711098	72053.40625
148.111893	41832820.0
159.284103	69899.4375
171.188904	79543.929688
189.862793	79605.09375
259.092987	629864.875
290.135712	442973.1875
307.750214	69953.953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115927
PEPMASS=310.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fluoxetine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F
INCHI=InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIAUX=RTHCYVBBDHJXIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115927
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115927
SCANS=1945
93.6241	78646.53125
148.111893	38065580.0
149.115906	119408.601562
259.092987	445784.6875
290.136108	463484.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115928
PEPMASS=310.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fluoxetine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F
INCHI=InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIAUX=RTHCYVBBDHJXIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115928
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115928
SCANS=1946
86.777901	62338.058594
138.769806	59111.089844
148.111893	31469320.0
149.115204	89778.5625
173.515106	70050.273438
182.360199	60443.140625
193.533997	58747.179688
193.879105	63249.011719
204.221893	63423.539062
214.268402	72265.15625
259.093201	413936.8125
290.135406	317453.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115930
PEPMASS=310.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fluoxetine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F
INCHI=InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIAUX=RTHCYVBBDHJXIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115930
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115930
SCANS=1947
126.1362	56385.679688
148.111801	21837950.0
257.80481	55488.050781
259.093201	284491.5
290.135712	293554.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115931
PEPMASS=279.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=17a-Ethynylestradiol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O
INCHI=InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
INCHIAUX=BFPYWIDHMRZLRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115931
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115931
SCANS=1948
52.187401	33959.28125
52.259102	32382.220703
55.054001	144404.09375
67.053902	106862.703125
69.069901	51528.128906
77.221199	40422.589844
78.175102	35058.308594
79.053902	313780.1875
81.069504	249671.296875
84.959702	57670.238281
91.053902	1244466.0
91.060997	93337.351562
93.069504	388522.90625
95.048698	149932.796875
95.085197	349590.0
103.053802	137173.5
105.044701	88362.226562
105.069504	2179894.0
105.0784	138603.203125
107.048897	393017.09375
107.085197	371002.6875
109.101097	130349.601562
115.053902	182576.40625
116.062302	91341.09375
117.069603	221361.0
119.085197	1015986.0
121.064301	199044.40625
121.101402	89336.273438
128.061798	121879.5
129.069702	215201.203125
131.048798	284144.0
131.085297	668748.375
133.064499	7050363.0
133.082504	216910.203125
133.100906	2016668.0
135.080505	66839.859375
135.116302	176515.296875
141.069702	375187.59375
143.085602	95971.25
144.056595	742990.3125
145.064499	473353.3125
145.100998	100244.5
147.080307	889544.3125
147.116699	274143.6875
153.069901	76020.15625
155.060501	75016.976562
155.085495	47036.339844
157.064606	1828701.0
157.100601	59918.828125
158.650894	38551.761719
159.080307	6502618.0
159.1035	175248.203125
159.113998	164058.59375
165.069794	155822.5
166.076996	49420.320312
167.085403	104096.796875
169.076202	189752.0
171.0802	254635.90625
171.116806	113725.0
173.095901	147185.796875
176.938293	44399.5
178.078598	48527.03125
179.085602	94517.757812
181.064697	126537.796875
182.073196	116101.601562
183.080399	472011.40625
185.095993	576811.625
188.550507	37511.179688
193.100296	48234.890625
194.072693	93337.90625
195.080307	242225.703125
197.095993	362173.1875
199.111298	134954.0
207.080307	59367.109375
208.088196	102380.296875
209.095993	589450.875
210.105499	45732.960938
211.111801	262604.5
213.127197	40495.160156
221.096405	37637.960938
222.105606	56533.519531
223.111801	490880.40625
224.119095	70322.21875
234.134506	56994.109375
236.120605	53947.589844
237.127304	217567.09375
250.938507	56084.019531
251.142899	256116.09375
254.098999	37056.179688
256.159393	44816.96875
264.151886	78506.039062
279.174713	3664912.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115933
PEPMASS=279.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=17a-Ethynylestradiol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O
INCHI=InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
INCHIAUX=BFPYWIDHMRZLRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115933
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115933
SCANS=1949
55.017899	53772.738281
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178.077393	70352.34375
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183.080399	544235.3125
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191.085602	89845.171875
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223.111893	398813.8125
224.119598	56662.539062
236.117798	51328.398438
237.009293	49074.550781
237.127701	245487.796875
238.134506	44893.039062
250.939102	56542.171875
251.143494	339869.1875
264.151489	81191.851562
279.174805	3950772.0
283.859192	48592.238281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115935
PEPMASS=279.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=17a-Ethynylestradiol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O
INCHI=InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
INCHIAUX=BFPYWIDHMRZLRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115935
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115935
SCANS=1950
55.054001	199190.703125
60.3815	53481.351562
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171.080307	333056.5
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178.077606	69975.648438
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194.072601	158322.40625
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199.111893	138904.5
208.088898	118441.703125
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219.116806	52866.679688
219.968094	47058.261719
221.095703	72775.1875
223.111694	475839.1875
224.120193	91453.203125
235.112198	93018.921875
236.119995	97055.078125
237.127304	237324.796875
251.143402	292794.1875
264.151398	119756.398438
279.174591	3258179.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115937
PEPMASS=279.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=17a-Ethynylestradiol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O
INCHI=InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
INCHIAUX=BFPYWIDHMRZLRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115937
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115937
SCANS=1951
55.0177	28319.480469
55.054001	94473.851562
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223.112	339522.6875
224.118195	43846.011719
230.608994	26715.949219
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250.939499	41617.839844
251.143204	215210.703125
264.150391	45931.839844
279.174713	2732572.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115939
PEPMASS=279.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=17a-Ethynylestradiol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O
INCHI=InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
INCHIAUX=BFPYWIDHMRZLRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115939
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115939
SCANS=1952
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194.073196	132770.796875
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237.127594	217620.703125
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279.174896	3979398.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115940
PEPMASS=279.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=17a-Ethynylestradiol - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O
INCHI=InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
INCHIAUX=BFPYWIDHMRZLRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115940
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115940
SCANS=1953
85.2537	35867.230469
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213.5616	41138.71875
223.111801	1247778.0
224.1203	81876.65625
233.132599	47068.519531
234.1362	252611.40625
235.113403	47664.910156
237.127502	714367.375
250.136307	54840.460938
251.143204	1265660.0
256.643311	45843.949219
264.151703	143158.5
279.173615	62367.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115942
PEPMASS=279.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=17a-Ethynylestradiol - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O
INCHI=InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
INCHIAUX=BFPYWIDHMRZLRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115942
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115942
SCANS=1954
75.097504	37278.78125
80.514	39843.109375
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264.151306	206574.59375
275.684692	44779.570312
279.174103	52543.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115944
PEPMASS=279.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=17a-Ethynylestradiol - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O
INCHI=InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
INCHIAUX=BFPYWIDHMRZLRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115944
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115944
SCANS=1955
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251.143204	870595.625
264.151794	142472.40625
279.175507	63930.148438
289.094299	68640.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115946
PEPMASS=279.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=17a-Ethynylestradiol - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O
INCHI=InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
INCHIAUX=BFPYWIDHMRZLRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115946
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115946
SCANS=1956
76.294502	32385.310547
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250.1362	41182.769531
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261.16571	37678.769531
264.151306	91757.796875
279.175903	78792.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115948
PEPMASS=279.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=17a-Ethynylestradiol - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O
INCHI=InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
INCHIAUX=BFPYWIDHMRZLRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115948
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115948
SCANS=1957
85.653	18731.970703
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247.133408	61785.378906
251.143097	311451.1875
261.149597	58962.679688
264.151398	43771.851562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115950
PEPMASS=521.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Beclometasone dipropionate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC
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INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115950
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115950
SCANS=1958
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503.224609	19429140.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115951
PEPMASS=521.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115951
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115951
SCANS=1959
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429.184113	8397439.0
503.220093	17876350.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115953
PEPMASS=521.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006115953
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115953
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411.21701	4722625.0
429.183289	10030790.0
503.220612	25359880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115955
PEPMASS=521.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115955
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115955
SCANS=1961
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411.217987	2915460.0
429.183594	9037340.0
503.220886	15037580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115957
PEPMASS=521.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115957
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115957
SCANS=1962
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286.136902	1176420.0
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355.145386	1430410.0
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393.207306	3710266.0
411.217987	751250.0
429.183289	2839730.0
503.219604	6488715.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115958
PEPMASS=521.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Beclometasone dipropionate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115958
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115958
SCANS=1963
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504.225189	22632950.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115960
PEPMASS=521.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Beclometasone dipropionate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC
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INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115960
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115960
SCANS=1964
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225.111496	1769096.0
261.128113	1155823.0
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280.178101	992610.125
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503.220886	388257216.0
504.224487	22961880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115962
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Beclometasone dipropionate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115962
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115962
SCANS=1965
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436.422791	692600.625
471.493011	713017.125
485.256104	4546415.0
503.223602	80560704.0
504.226715	5714411.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115963
PEPMASS=521.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Beclometasone dipropionate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC
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INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115963
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115963
SCANS=1966
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380.14621	163169.90625
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429.184601	882239.5
485.257385	830521.8125
503.223389	13352990.0
504.22641	938916.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115965
PEPMASS=521.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Beclometasone dipropionate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00006115965
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115965
SCANS=1967
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503.220795	18260.720703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115967
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N
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SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115967
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115967
SCANS=1968
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006115969
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006115969
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115969
SCANS=1969
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006115970
PEPMASS=521.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Beclometasone dipropionate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115970
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115970
SCANS=1970
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END IONS

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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
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357.184509	27661.449219
363.195801	73595.023438
365.21051	49247.53125
367.188385	13449.990234
369.161987	147366.796875
373.156586	1028733.0
375.195801	457329.90625
381.160309	28067.349609
381.207214	30796.419922
383.222198	36946.609375
387.172699	11091.879883
389.188385	13887.610352
391.167908	82039.796875
393.206207	4393287.0
394.211212	27737.099609
399.171906	48017.910156
408.689514	12905.80957
408.753815	15427.200195
411.216797	7457627.0
412.220398	63383.628906
417.185394	14102.730469
429.183014	3830232.0
430.187012	37846.109375
447.193695	316246.6875
449.231201	36141.839844
467.243805	36753.71875
485.253998	889749.625
500.081604	15211.070312
503.219696	18312990.0
504.223511	176115.703125
506.384705	14370.900391
521.231079	158214.40625
522.232178	26098.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115976
PEPMASS=521.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Beclometasone dipropionate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC
INCHI=InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115976
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115976
SCANS=1973
151.075195	47603.648438
153.091995	8491.639648
159.080093	10054.549805
161.096207	9789.230469
171.080399	24776.939453
173.096298	21878.130859
177.0914	17459.349609
185.095993	68522.242188
187.077103	7845.47998
187.112198	10800.410156
191.107803	8280.040039
197.095993	9565.419922
207.101807	9148.780273
209.117096	22682.279297
211.111099	12464.200195
213.093399	10203.040039
213.128693	8108.299805
221.095093	15540.610352
223.110901	19299.240234
223.133301	19481.039062
225.112305	140293.59375
233.073303	15590.540039
235.960205	18357.599609
237.127808	29202.269531
249.126694	46495.921875
261.127594	121196.101562
261.15979	8740.709961
263.113892	18216.259766
263.143402	252562.703125
273.162903	11130.740234
275.143311	164509.296875
277.124786	14422.799805
277.158905	274627.8125
279.1745	1142190.0
281.149292	16643.519531
286.134186	11695.139648
289.158997	77851.726562
291.142487	26607.830078
291.174591	623502.875
293.156311	16536.240234
295.169006	27249.599609
297.10379	13051.160156
297.185486	69310.507812
299.092407	25591.919922
299.12561	17072.320312
301.158905	1771827.0
302.164093	17421.830078
307.169495	40825.449219
309.184814	99937.523438
311.12149	25016.820312
313.096313	10162.320312
313.135498	128576.0
315.151306	26492.960938
317.589813	9941.330078
319.169495	3477575.0
320.175507	15262.419922
325.134888	23092.689453
327.151093	35508.101562
331.150787	14172.330078
333.186798	19239.460938
335.201294	63872.460938
337.135406	543351.125
337.180206	1393429.0
343.146301	13402.639648
347.198608	19493.150391
351.196411	48944.0
353.210907	17450.589844
355.145996	654347.3125
355.191498	266154.8125
357.185303	12234.290039
363.196289	43129.171875
365.210114	29203.269531
369.161987	90433.773438
373.156708	611270.0
375.195892	267146.90625
381.161194	19042.839844
381.207794	19302.630859
383.223602	36673.378906
391.167786	49516.628906
393.206207	2722820.0
394.210693	21931.689453
399.173309	46355.878906
408.564087	13074.389648
408.621613	15964.299805
411.216888	5398004.0
412.220093	53895.980469
429.183105	2491509.0
430.188293	26292.369141
447.193787	272315.6875
449.231201	16258.389648
467.243713	32257.470703
485.254089	1204356.0
486.255615	18886.830078
500.090912	45526.210938
501.468994	14803.700195
501.600311	15364.480469
501.709808	28123.580078
501.863098	15298.120117
503.21991	27385460.0
504.223206	269013.59375
504.628815	17544.800781
504.801605	34297.648438
504.907501	16124.419922
506.283905	11970.610352
506.377106	43861.480469
522.23291	27541.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115978
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115978
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115978
SCANS=1974
55.0541	6718809.0
55.056999	2557547.0
65.038696	2343596.0
67.054298	2303885.0
69.069702	11466450.0
74.091698	1541335.0
79.054001	18075010.0
81.069603	21246060.0
83.085503	3300327.0
91.053902	48279968.0
93.069702	44219400.0
95.048698	3986981.0
95.085297	22877280.0
105.044998	2924604.0
105.069603	27595550.0
107.085297	436396704.0
107.094398	22092530.0
107.0979	15861530.0
109.064499	18954100.0
109.101303	2091183.0
119.059998	19541110.0
121.100998	37151288.0
135.116501	14664590.0
158.101105	1402435.0
163.148102	844004928.0
163.172501	22170000.0
180.174606	212830400.0
180.202194	6310537.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115979
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115979
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115979
SCANS=1975
55.054001	6493316.0
67.054199	3957779.0
69.069603	13256600.0
79.053902	20704430.0
80.956802	1519456.0
81.069504	19053140.0
81.075203	1714071.0
83.084999	4572980.0
91.053802	55990848.0
91.307999	1779394.0
93.069504	49530420.0
93.076599	2424156.0
95.048698	5121276.0
95.084999	21456170.0
105.044403	4197515.0
105.069504	29020600.0
107.085098	441394112.0
107.0942	24672840.0
107.097801	16317110.0
109.0644	19555430.0
109.101097	3233373.0
119.059998	19946020.0
119.085701	1812424.0
121.1008	35676872.0
135.116501	18377020.0
142.194504	1618096.0
163.147797	788317696.0
163.172104	21522060.0
165.449295	1639872.0
180.174393	197668096.0
180.201996	5282624.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115981
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115981
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115981
SCANS=1976
50.7729	1705972.0
55.054001	7240839.0
56.295601	1554429.0
65.038399	2286209.0
67.054298	2520722.0
67.878197	1632104.0
69.069603	15097770.0
73.965698	1773539.0
79.053902	20726410.0
81.069504	22195410.0
83.084999	5273695.0
84.950203	1652842.0
91.053802	60322080.0
93.069504	54677128.0
93.076797	3150666.0
95.048798	5410372.0
95.085098	24116960.0
102.465599	1841195.0
105.044502	4796514.0
105.069504	31714510.0
107.085098	486163392.0
107.0942	26268830.0
107.097801	18823300.0
109.064499	23215640.0
109.1008	2726311.0
119.059998	23080420.0
119.0849	2384381.0
121.100899	43444940.0
135.116394	18520640.0
163.147903	800529984.0
163.172195	22195590.0
180.174393	176294800.0
200.841507	1609480.0
204.011398	1543762.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115983
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115983
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115983
SCANS=1977
55.0541	6180183.0
65.038597	2669206.0
66.539299	1797877.0
67.0541	4687742.0
69.069603	13662420.0
69.074097	3429442.0
79.053902	19735190.0
79.059502	1884081.0
81.065399	1368511.0
81.069504	20086440.0
83.085899	3203073.0
91.053902	54904360.0
93.069504	45423912.0
93.076599	3263487.0
95.049103	3927878.0
95.085197	23048440.0
105.044601	2973714.0
105.069603	24194810.0
107.085197	396110112.0
107.094299	20703340.0
107.0979	14728480.0
109.064499	21343260.0
119.059998	18829480.0
119.085403	2110726.0
121.100899	32645120.0
121.111198	1702111.0
121.994698	1683192.0
135.116592	12417190.0
138.042892	1484922.0
161.684296	1639231.0
163.147903	840115008.0
163.172394	22497760.0
180.1745	220247808.0
180.202103	5624189.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115985
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115985
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115985
SCANS=1978
53.252701	1694030.0
55.054001	5936659.0
55.0569	2221563.0
65.038498	2252947.0
67.054001	2513662.0
69.069504	11987510.0
71.180801	1304127.0
75.201599	1185281.0
79.053902	16922820.0
81.069504	17459420.0
83.085297	3369353.0
91.053802	44561808.0
93.069504	35804100.0
93.076797	2235513.0
95.049004	2828894.0
95.085098	22021410.0
100.897697	1371397.0
105.0448	3005989.0
105.069397	27266590.0
107.085098	366756000.0
107.0942	19777830.0
107.097801	13041370.0
109.0644	19827490.0
109.101601	1585703.0
114.302299	1468230.0
119.059898	19853160.0
119.085701	2277898.0
121.1008	33059370.0
135.116394	12251260.0
144.099594	1284342.0
163.147797	690679616.0
163.172104	18558920.0
173.4767	2544326.0
179.721802	1367451.0
180.174301	181255392.0
180.201904	5373846.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115986
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115986
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115986
SCANS=1979
64.419296	3694086.0
68.3209	4410268.0
91.055	6311550.0
107.086403	8128857.0
120.892601	3860822.0
146.930298	4437830.0
163.147903	3018136064.0
163.172195	81122384.0
199.813202	4226110.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115988
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115988
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115988
SCANS=1980
59.6385	4109818.0
74.955299	4122284.0
89.325302	4042942.0
91.055496	6021118.0
107.086197	10721630.0
152.009995	4234458.0
157.214096	4293266.0
163.147995	2844166912.0
163.172195	79345360.0
173.497406	10088870.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115990
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115990
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115990
SCANS=1981
56.246399	3723060.0
56.853901	3852282.0
59.379902	3765252.0
107.086304	13062510.0
160.543106	4385092.0
162.534607	3815449.0
163.147903	2747564032.0
163.171906	71176648.0
183.332108	3950826.0
187.077194	3380421.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115992
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115992
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115992
SCANS=1982
55.742199	4119602.0
73.294296	3851817.0
96.006401	4553384.0
104.083199	4054374.0
107.085899	10572720.0
115.596603	4187077.0
136.723694	3988699.0
138.262207	4146896.0
139.296204	4162765.0
163.147903	2595119104.0
163.171997	69947504.0
173.475403	8866654.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115993
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115993
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115993
SCANS=1983
57.8409	3143509.0
73.4664	3342069.0
84.813499	3540774.0
89.4533	3402012.0
91.054703	5638149.0
98.108299	3542849.0
107.085999	11861240.0
111.604897	3772488.0
126.0056	3133901.0
158.156296	3902745.0
163.147903	2503138048.0
163.164703	81867488.0
163.171707	65430680.0
173.496704	10052340.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115995
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115995
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115995
SCANS=1984
55.054199	744582.1875
65.038803	264950.0
67.0541	354215.1875
69.069801	1513420.0
79.0541	1754689.0
81.069801	2108378.0
83.085701	352181.0
91.054199	5233778.0
93.069801	4441271.0
95.049004	579161.0
95.085403	2444374.0
105.044502	283592.0
105.069901	3455100.0
107.085503	41804608.0
109.064903	1713968.0
115.602898	219817.59375
119.060097	1472469.0
121.101097	3138968.0
121.189201	203925.203125
135.116699	1276198.0
163.148102	59415040.0
167.337097	210731.59375
176.316406	229871.90625
180.174606	10998320.0
185.338303	221943.90625
192.350098	223678.0
201.796097	221407.296875
203.611801	202496.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115997
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115997
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115997
SCANS=1985
55.0541	626741.125
60.119202	155285.703125
67.053902	398114.8125
69.069702	1073638.0
69.685699	144357.09375
79.054001	1688864.0
81.069603	1813902.0
82.580704	133417.796875
83.085503	260436.203125
84.173103	145383.796875
91.047897	207827.296875
91.054001	3785159.0
93.069603	3679391.0
95.049004	436767.5
95.085197	1599503.0
96.929703	144135.203125
105.045303	209277.796875
105.069702	2187224.0
106.939003	182870.0
107.085297	30594200.0
107.236801	180884.796875
109.064499	1511646.0
119.060097	957034.125
121.100899	2439653.0
135.116699	1023587.0
143.364594	158495.703125
162.870697	253547.90625
163.147995	48067272.0
163.432404	200987.40625
173.517303	348880.90625
180.1745	7911145.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115998
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115998
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006115998
SCANS=1986
55.054298	601756.0
57.457001	199027.09375
65.038803	236379.59375
69.069901	1035152.0
70.426697	174471.796875
79.054199	1304708.0
81.069801	1747182.0
83.085602	373001.09375
91.054199	3870330.0
93.069801	3551210.0
95.049301	269895.3125
95.085503	1689876.0
95.712799	181714.40625
105.069901	2058619.0
107.085602	30480700.0
109.064697	1667586.0
119.060204	1026215.0
121.101097	2169436.0
135.116699	1011575.0
135.869507	178257.59375
151.429596	186930.40625
159.656799	203348.40625
163.148193	39979472.0
173.495697	378066.1875
180.174698	6850242.0
190.990204	179590.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116000
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116000
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116000
SCANS=1987
51.471699	129992.101562
55.0541	563165.3125
55.571098	115905.5
61.5919	130655.203125
65.038498	133299.40625
67.054199	278666.3125
69.069603	1051479.0
77.039001	131594.296875
79.0541	1351069.0
81.069603	1786258.0
91.054001	3534605.0
93.069702	3431057.0
95.048599	229620.703125
95.085197	1643378.0
105.069801	2063396.0
107.085403	30185900.0
109.064697	1427532.0
113.130501	133191.5
119.059998	725373.5
121.100998	2332490.0
131.840302	139967.0
135.116699	977764.125
163.148102	42524520.0
180.174606	6875954.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116002
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116002
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116002
SCANS=1988
55.054298	530769.875
67.054199	303634.8125
69.069702	955981.3125
79.054199	1295119.0
81.069801	1448077.0
83.085403	231472.203125
87.905098	113265.203125
88.614502	113129.796875
91.054199	3273250.0
93.069801	3103212.0
95.048897	319153.6875
95.085297	1551261.0
105.044601	172250.59375
105.069801	2084048.0
107.085503	26408550.0
109.064796	1333909.0
109.101799	124275.703125
119.060402	766715.3125
121.101196	2047373.0
135.116699	853475.0
163.147995	35076900.0
173.516098	282628.40625
180.1745	5913583.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116004
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116004
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116004
SCANS=1989
107.086304	4574.470215
111.4617	4211.5
140.913193	3833.23999
163.147995	1907542.0
164.151596	3686.5
167.604996	3779.52002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116005
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116005
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116005
SCANS=1990
51.039902	3199.02002
73.921402	3251.699951
80.823799	3828.919922
163.147995	2036222.0
183.479095	3564.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116007
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116007
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116007
SCANS=1991
79.668701	3854.340088
81.6119	3921.02002
97.862503	3567.120117
107.0858	4721.209961
163.147995	2007314.0
170.547699	3333.540039
171.060196	4029.600098
173.517105	3303.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116008
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116008
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116008
SCANS=1992
57.093899	3644.959961
60.1036	4179.470215
62.7523	3294.939941
97.143204	3775.919922
103.164398	3860.159912
160.839203	3948.899902
161.817703	3476.709961
163.148102	2010694.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116010
PEPMASS=180.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=memantine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12CC3CC(C1)(CC(C3)(C2)N)C
INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116010
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116010
SCANS=1993
76.212601	4224.669922
107.043503	5120.009766
107.085602	5816.390137
137.691696	3535.310059
139.962402	4091.360107
163.147903	1961359.0
204.175003	4002.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116012
PEPMASS=255.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketoprofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116012
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116012
SCANS=1994
51.0228	1222550.0
61.6894	691230.3125
66.233597	624079.8125
72.108498	816303.875
74.390701	664197.8125
76.731903	691468.1875
77.038597	2791332.0
83.255501	718225.875
91.053902	2280331.0
93.069397	2745228.0
95.048698	55569700.0
103.053802	18531400.0
105.033096	194687696.0
105.044296	39114752.0
107.710503	822094.625
121.0644	4223951.0
130.451996	731989.875
131.040298	730158.875
131.048798	9141650.0
131.060196	2216286.0
142.695404	704250.375
165.069702	3423071.0
166.077896	1968547.0
177.054398	23130420.0
177.070496	1266286.0
181.100494	738620.3125
191.085205	1515788.0
194.053802	1409937.0
194.072601	22430880.0
208.595993	707264.875
209.0961	183137408.0
244.991196	744435.875
255.101807	48356072.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116013
PEPMASS=255.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketoprofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116013
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116013
SCANS=1995
51.023102	1359530.0
56.797298	885868.625
77.038696	2932679.0
91.0541	2205543.0
91.736099	899250.875
93.070099	2391756.0
95.048798	52000800.0
95.056396	3394349.0
103.053902	16121530.0
105.033203	185981104.0
105.044502	44224008.0
105.052002	4420135.0
121.064499	4201208.0
124.2938	1031722.0
131.048904	11772060.0
131.060806	2122551.0
138.556396	814330.625
161.990494	985242.625
165.070206	3700637.0
166.078003	2253680.0
177.054504	24852240.0
181.102203	997361.8125
193.064896	1137433.0
194.072495	21670050.0
209.0961	185717904.0
255.1017	45590460.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116015
PEPMASS=255.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketoprofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116015
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116015
SCANS=1996
51.022999	1842259.0
68.167801	843781.5
77.038597	3313770.0
91.054199	2138939.0
93.069504	2986273.0
95.048798	58993912.0
95.056396	4114381.0
103.053902	16479330.0
105.033203	197609600.0
105.044403	48157952.0
105.052002	4605239.0
121.064499	2712178.0
131.048904	10247700.0
131.060699	2389931.0
131.692902	990721.8125
162.560699	924131.5
165.069504	3500194.0
165.362305	929570.3125
166.078201	2628227.0
177.054596	25397110.0
181.102295	1979275.0
191.086395	1144233.0
194.072601	20358580.0
209.096207	167238000.0
255.1017	44264560.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116017
PEPMASS=255.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketoprofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116017
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116017
SCANS=1997
51.154999	812640.125
77.038696	2570589.0
91.054298	1867877.0
93.069702	1293275.0
95.048798	49119000.0
95.056396	3023809.0
103.053902	18019740.0
105.033203	189514896.0
105.044502	37119820.0
105.051804	4120792.0
121.064499	3389081.0
131.048798	9896722.0
131.060303	1568015.0
162.885101	851079.3125
165.069702	3982228.0
166.078293	2037014.0
177.054504	23555840.0
194.072693	19120800.0
209.0961	187048800.0
255.101593	43603400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116018
PEPMASS=255.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketoprofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116018
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116018
SCANS=1998
50.969501	747433.5
51.023102	996422.8125
66.7286	687677.625
77.038696	2251116.0
93.069901	1168370.0
95.048798	35798900.0
95.056503	2683392.0
103.053802	10385090.0
105.033203	135900800.0
105.044502	30801570.0
105.052101	3409096.0
121.064102	2352175.0
122.016403	615309.3125
128.938095	591946.625
131.048798	6893743.0
131.060196	1134163.0
134.078293	642918.8125
154.083694	585559.375
165.069794	3093187.0
166.078003	1712422.0
177.054504	15130680.0
177.081299	929741.8125
178.233597	685441.875
193.065994	912904.6875
194.072601	16517440.0
209.0961	118259200.0
255.1017	29018840.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116020
PEPMASS=255.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketoprofen - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116020
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116020
SCANS=1999
77.040001	8387960.0
89.085503	3977279.0
105.033501	48147940.0
127.6651	3259942.0
177.054504	20184580.0
209.0961	2157911040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116022
PEPMASS=255.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketoprofen - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116022
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116022
SCANS=2000
77.039497	5499578.0
103.055099	3887038.0
105.033501	48789152.0
105.070297	6165596.0
127.278297	2901731.0
154.868698	3018463.0
177.054504	24805760.0
209.0961	2250063872.0
223.097794	3216792.0
233.570496	3240593.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116024
PEPMASS=255.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketoprofen - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116024
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116024
SCANS=2001
77.039597	8544822.0
105.033501	49794320.0
113.110497	3262599.0
120.686096	3233391.0
151.9944	3223261.0
173.497192	8323937.0
177.054398	19459720.0
187.667603	3439547.0
209.096207	1905070976.0
264.214996	3118815.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116026
PEPMASS=255.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketoprofen - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116026
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116026
SCANS=2002
77.039597	5586238.0
96.078201	2895041.0
101.111397	2928438.0
105.0336	34097632.0
121.413696	3025597.0
140.0103	3007547.0
142.939102	2942505.0
177.054398	14267780.0
189.9935	3240605.0
209.096298	1588712960.0
264.843292	3466610.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116028
PEPMASS=255.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketoprofen - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116028
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116028
SCANS=2003
77.039803	3659101.0
103.560699	1973447.0
105.033401	17835970.0
105.069603	3941409.0
121.555099	2217866.0
177.054199	8948340.0
209.0961	915141120.0
210.099594	6194620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116030
PEPMASS=255.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketoprofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116030
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116030
SCANS=2004
51.0228	23219.589844
57.165199	8281.169922
66.736603	7903.390137
70.186096	9288.490234
77.0383	335720.09375
79.054001	15868.910156
91.053802	34513.808594
92.0158	8459.879883
93.069504	69096.84375
95.048698	851599.6875
96.039398	9519.790039
103.053902	320871.40625
105.033203	3543451.0
105.044296	411937.90625
118.064598	27110.660156
121.064598	61103.539062
131.048904	149828.296875
131.060196	17142.949219
144.878098	8224.519531
165.069901	45551.71875
166.077606	23478.279297
177.054504	260995.40625
181.101898	10139.349609
187.6548	8677.099609
191.0849	11125.490234
194.072601	205965.59375
196.100006	10977.650391
209.096207	1390250.0
223.7995	8097.810059
255.102493	103027.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116032
PEPMASS=255.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketoprofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116032
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116032
SCANS=2005
51.0229	9937.160156
60.2439	8356.019531
77.038498	141253.296875
91.0541	21914.310547
93.069702	21633.039062
95.049004	352582.09375
103.0541	128554.898438
104.732697	8424.030273
104.890999	17571.179688
105.033401	1558429.0
105.044701	187600.703125
105.179497	11795.660156
121.065102	20636.810547
131.048996	73019.40625
131.059402	15252.259766
150.048996	9550.589844
165.070297	26690.119141
166.077606	8445.070312
177.054596	149246.0
194.072495	84927.226562
195.092102	11850.900391
208.571396	8765.370117
209.096207	621486.1875
209.506302	9657.339844
255.103699	41405.960938
264.345001	9256.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116033
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116033
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116033
SCANS=2006
58.064899	40492472.0
58.0686	4606762.0
63.585098	1800307.0
68.049202	1883252.0
70.064796	7134288.0
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82.065201	2403182.0
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115.053902	35766392.0
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119.049103	4256444.0
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142.077393	18009740.0
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157.064606	2206747.0
165.069595	18118400.0
166.077499	12530770.0
166.213196	1755683.0
167.085297	20406780.0
173.120895	2574053.0
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178.077606	23670470.0
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219.080597	11598870.0
220.088196	37813120.0
235.111801	65245032.0
280.1698	489848000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116035
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116035
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116035
SCANS=2007
58.064899	43568512.0
58.0686	6329359.0
66.182297	1772868.0
70.064796	8631010.0
71.176903	1932827.0
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107.048798	248650000.0
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114.332802	1901182.0
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128.062103	6797962.0
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142.077301	19276370.0
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152.062103	3267805.0
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181.101105	4225614.0
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219.080505	15566810.0
220.088303	37482940.0
235.111694	79528032.0
274.648285	1953911.0
280.1698	591307520.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116037
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116037
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116037
SCANS=2008
58.064899	44792500.0
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220.088196	42556528.0
235.111801	79187128.0
280.1698	596428416.0
281.171509	3477014.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116039
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116039
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116039
SCANS=2009
55.017799	2582886.0
58.064899	44315680.0
58.0686	5832868.0
70.065201	4559353.0
72.558899	2181006.0
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84.080498	43356112.0
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117.069603	44226192.0
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128.062302	5359809.0
129.069504	24099180.0
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215.086807	4732654.0
216.0952	3387538.0
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219.080704	6469181.0
220.088104	33301040.0
235.111801	69266528.0
280.1698	519545216.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116042
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116042
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116042
SCANS=2010
58.064899	35771752.0
58.0686	4268666.0
67.327301	1668931.0
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70.064796	7663279.0
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82.065102	1826205.0
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84.790199	1519829.0
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105.044403	4945688.0
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115.053902	31113510.0
117.069603	42899792.0
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119.049202	3725549.0
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142.077499	14104230.0
152.062195	2339192.0
157.065506	2755734.0
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209.0952	5062239.0
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217.101105	14489930.0
219.080307	6826145.0
220.088303	28000150.0
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235.111801	56759112.0
280.1698	478273984.0
281.173889	6929372.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116043
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116043
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116043
SCANS=2011
77.039001	214370.703125
79.054001	581149.625
79.406303	132705.09375
84.080399	5523359.0
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86.0961	256467.296875
91.053802	8378450.0
91.060997	555742.1875
95.049103	166561.0
105.033501	225713.09375
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115.053902	4133931.0
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117.079697	875234.625
117.084	590127.0
119.048798	1172904.0
121.064301	633782.625
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159.080704	324582.0
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167.085205	1232288.0
169.102493	284681.90625
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178.077698	1135878.0
179.085205	3421936.0
181.065399	189208.5
181.100906	1690392.0
185.1194	176588.5
186.127502	3426795.0
187.136002	357764.8125
189.114594	386473.09375
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193.064697	844000.3125
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194.072495	4829786.0
195.0802	10347670.0
195.112595	337754.8125
197.095795	595159.625
205.101593	424167.5
207.080307	18438940.0
207.116699	16690710.0
207.139603	506157.1875
207.149399	376900.09375
209.095993	9146728.0
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215.087402	257270.5
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220.088196	7519636.0
220.125107	206196.203125
233.0961	1006127.0
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250.121796	351105.6875
265.146912	510208.90625
279.164215	168051.90625
280.169708	241078096.0
281.173004	4782004.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116045
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116045
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116045
SCANS=2012
77.039101	188087.796875
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84.080299	5591496.0
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86.096199	190939.5
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279.164093	182307.0
280.169403	235062896.0
281.172913	4564453.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116047
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116047
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116047
SCANS=2013
84.080498	13186930.0
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220.088898	12122970.0
235.112	331991104.0
237.127808	7385480.0
280.170502	25981980.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116049
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116049
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116049
SCANS=2014
81.359703	2745349.0
84.080498	10760840.0
91.053902	17452400.0
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107.048798	193729600.0
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120.181099	2404859.0
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195.080399	17490920.0
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217.101196	24280700.0
219.117706	4225890.0
220.088501	12600670.0
235.111801	370207200.0
237.127701	8186846.0
280.169891	32445470.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116050
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116050
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116050
SCANS=2015
51.0228	142779.09375
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102.6828	87044.351562
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235.111603	9928111.0
237.126099	172974.40625
280.169586	43869880.0
281.174103	142273.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116052
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116052
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116052
SCANS=2016
55.0177	1462481.0
58.064899	58898160.0
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220.088104	10473000.0
232.544998	1366753.0
235.111893	22688130.0
280.170105	61084080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116054
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116054
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116054
SCANS=2017
55.017799	1784215.0
58.064899	61627360.0
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70.064796	10416650.0
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82.064697	1524599.0
84.080399	56735472.0
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107.048897	248240608.0
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115.053902	39146072.0
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117.069603	54156432.0
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142.077393	17152500.0
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235.111801	25131400.0
253.1763	1585421.0
280.170013	60443880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116056
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116056
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116056
SCANS=2018
52.412998	2025159.0
53.2775	1732349.0
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70.064796	9567734.0
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105.044403	6008378.0
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107.048897	230344704.0
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136.120407	1835577.0
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220.088104	12464370.0
223.527405	2234844.0
235.111801	24874930.0
280.170013	59956080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116057
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116057
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116057
SCANS=2019
50.083698	1585986.0
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224.387604	1630870.0
235.111893	20093110.0
258.385101	1672814.0
280.170105	57028192.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116059
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116059
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116059
SCANS=2020
77.465401	56308.859375
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281.173096	1616417.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116061
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116061
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116061
SCANS=2021
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279.510986	88399.976562
280.169586	175263104.0
281.172791	1654708.0
281.479706	109066.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116062
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116062
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116062
SCANS=2022
74.586304	84125.429688
77.038597	102694.601562
79.054001	365259.3125
83.979897	113384.296875
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105.032997	195193.796875
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106.892403	98599.75
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106.919502	117151.601562
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107.144096	86188.078125
107.174301	116389.796875
107.183098	158914.203125
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107.209503	100062.101562
107.3517	125299.398438
107.359001	115281.898438
114.091003	259881.203125
115.054001	2836983.0
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119.048798	796107.625
121.064697	362646.59375
128.061707	289788.1875
128.879807	93887.921875
129.069702	4893708.0
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136.813507	96639.828125
140.851303	146741.0
141.069595	10761700.0
141.293701	189237.09375
142.077393	4783765.0
143.049698	97964.179688
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165.070297	638584.625
167.085403	958493.3125
169.101105	94772.632812
171.104095	89685.8125
172.112	120067.5
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174.127396	560907.375
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179.085403	2124315.0
181.065094	111509.796875
181.1008	1298647.0
186.127502	2419440.0
187.134598	155804.09375
189.114502	355924.6875
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194.725494	120809.5
195.080399	7309034.0
197.0961	330646.6875
205.102097	235009.59375
206.692505	154750.296875
206.727997	151057.796875
207.080505	11883440.0
207.116806	10194080.0
207.479599	167456.09375
207.515396	167309.703125
209.096207	6012127.0
209.132797	434293.6875
217.101196	9614544.0
218.111496	122874.601562
219.116898	1330263.0
220.088196	4178560.0
233.096497	550487.125
234.105698	189324.796875
234.132797	171208.796875
234.614197	214421.0
234.645004	1185740.0
234.690308	125940.296875
235.111694	106615200.0
235.520905	128849.898438
235.548996	289816.90625
235.596298	1107272.0
236.095093	222470.09375
237.127197	2339930.0
250.122406	286608.40625
265.14621	298696.6875
278.860291	231345.09375
278.898102	306407.59375
279.479187	101460.601562
279.521912	351449.0
279.562195	1799627.0
279.622314	145714.59375
280.169708	170864608.0
280.702698	112696.0
280.740814	363345.5
280.800201	1673400.0
280.850494	143582.796875
281.173309	2112612.0
281.449493	321240.6875
281.487091	197932.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116064
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116064
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116064
SCANS=2023
84.0765	1386510.0
84.080498	15691570.0
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91.054001	16681440.0
107.048897	162492992.0
115.054298	3814178.0
117.069603	32210800.0
129.069504	10934560.0
131.048706	2538047.0
141.069595	23197300.0
142.077393	8536424.0
143.085999	4140797.0
150.091003	4566950.0
157.065308	3566278.0
173.1203	3067890.0
174.127197	2717725.0
179.0858	3335221.0
181.101196	2461683.0
186.127808	5736270.0
191.0858	2524306.0
193.100494	3049836.0
194.072205	4832164.0
195.080505	16618730.0
207.080505	26339790.0
207.116806	22123950.0
209.096298	14001150.0
217.101196	17646300.0
220.088501	9560643.0
233.096405	2314023.0
235.111893	289912288.0
235.543106	1719571.0
236.119095	2019075.0
237.127594	6486663.0
280.170013	42304380.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116066
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxepin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
INCHIAUX=ODQWQRRAPPTVAG-BOPFTXTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116066
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116066
SCANS=2024
79.1362	1615572.0
84.080704	14565180.0
84.314003	1867743.0
91.0541	14615390.0
99.525902	2148990.0
106.905197	2819858.0
107.049103	157489104.0
115.0541	4501471.0
117.069702	29183990.0
121.066299	1951674.0
129.069794	11004710.0
141.069794	22137870.0
142.077194	7682111.0
143.085098	3013315.0
149.152802	1799294.0
150.091507	3611395.0
157.065399	2670925.0
173.120407	1986825.0
179.086105	3428444.0
186.128098	3392499.0
191.085602	3394240.0
193.064606	2079505.0
194.073105	5302438.0
195.080597	13939960.0
207.080597	23335350.0
207.116699	21472520.0
209.095993	13782360.0
217.100998	19161540.0
219.117096	3874915.0
220.088394	9641764.0
234.643707	2357288.0
235.111801	274140416.0
235.570496	1814258.0
235.593002	2489120.0
237.127304	5531814.0
280.169708	42534168.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116067
PEPMASS=285.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116067
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116067
SCANS=2025
56.049301	9783031.0
58.064899	4764964.0
70.0653	3293275.0
71.072601	69382440.0
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84.080399	10841550.0
86.0961	683202112.0
86.102699	56260792.0
86.105499	25802260.0
105.069298	5282119.0
136.022003	2251060.0
154.065201	5207976.0
162.037094	11892630.0
171.026993	2406780.0
173.496201	6590672.0
193.090195	2193450.0
198.037201	256721696.0
198.068497	6875621.0
199.043793	2829318.0
206.097397	3706332.0
207.105499	4165450.0
224.053207	4795072.0
225.060501	9498279.0
236.497894	1549021.0
240.084198	59009720.0
243.419495	1760827.0
285.142303	113477696.0
286.144409	3053252.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116069
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116069
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116069
SCANS=2026
56.049198	10668590.0
58.064899	4196995.0
64.789398	1604624.0
67.5625	1859817.0
70.065002	2294364.0
71.072601	72407448.0
71.077599	6523193.0
84.080399	8791342.0
86.096001	730110080.0
86.1026	57164000.0
86.1054	28280540.0
86.1446	2031873.0
87.099602	2652635.0
91.747002	1790175.0
105.069504	5442870.0
108.721802	1862871.0
121.438202	1705029.0
135.486404	1975253.0
137.922501	1729911.0
154.065308	6064264.0
156.690994	1751016.0
162.037094	10577260.0
171.026306	2721837.0
197.030594	2790527.0
198.037094	284696288.0
199.041702	4273172.0
206.096802	5831157.0
207.106094	3816006.0
212.289307	2137682.0
224.052994	5597383.0
225.060593	11978080.0
240.084	63876960.0
253.729797	1674203.0
270.516296	1803250.0
285.14209	110312496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116071
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116071
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116071
SCANS=2027
56.049198	8536535.0
58.065201	3379720.0
58.7285	1598433.0
58.7318	1545066.0
61.9491	2027488.0
70.065002	3257244.0
71.072601	71438224.0
71.077599	7048108.0
75.2425	2055018.0
84.080399	11125190.0
86.0961	646608768.0
86.102699	53659280.0
86.105499	23355270.0
87.162697	1752000.0
105.069603	6459231.0
109.011002	1879998.0
117.326103	1623052.0
148.022507	2334141.0
154.064804	9018227.0
162.036896	11594290.0
171.026596	3079559.0
193.090103	1931867.0
198.037094	267499808.0
199.043503	2779145.0
206.096207	5560798.0
207.104599	3955002.0
218.133804	1863232.0
224.053207	6895173.0
225.060898	10540220.0
240.084106	59031072.0
285.142303	99338480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116072
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116072
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116072
SCANS=2028
54.264198	1495780.0
56.049198	9322856.0
58.064999	5052309.0
59.7663	1654380.0
62.889099	1626281.0
68.241302	1924604.0
70.065002	2898663.0
70.986504	1723222.0
71.072601	71091592.0
84.080498	9020282.0
85.573997	1760010.0
86.0961	644610432.0
86.102699	48557060.0
86.1054	25278170.0
99.6036	1657998.0
105.069603	4044487.0
109.010597	2266708.0
112.2174	2040558.0
127.386597	1722230.0
136.022293	2064677.0
136.073898	2032865.0
154.065094	8261405.0
162.037094	11384520.0
173.499496	3287750.0
198.037201	258726096.0
199.043106	2833852.0
206.096405	6080073.0
207.104401	4151070.0
224.052902	5226807.0
225.060898	9922669.0
231.012207	2178090.0
240.084198	54494912.0
285.142303	95941520.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116074
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116074
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116074
SCANS=2029
51.990398	1510615.0
56.049198	12011720.0
58.065201	4085641.0
71.072601	60923660.0
71.077599	5746719.0
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84.080399	7166685.0
86.0961	572454080.0
86.1026	43864768.0
86.1054	23107180.0
91.055603	2256290.0
104.9692	2036706.0
105.070099	4210119.0
109.010498	2548724.0
110.861801	1810650.0
130.064407	1724765.0
154.064896	6970654.0
157.346207	1956539.0
162.037003	9989664.0
183.843399	1811058.0
197.029404	2414792.0
198.037094	214719904.0
206.096695	4749059.0
207.105896	2557189.0
224.053696	2643920.0
225.061096	6365847.0
240.084	52086820.0
264.684113	1986913.0
285.142212	86188976.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116076
PEPMASS=285.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116076
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116076
SCANS=2030
84.080902	5769278.0
86.0961	433019200.0
86.1026	33340490.0
86.105499	18125210.0
107.008301	4720206.0
150.652603	4775069.0
198.037094	101979296.0
240.084106	347383008.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116077
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116077
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116077
SCANS=2031
80.488297	4772100.0
84.080902	7390682.0
86.0961	400604992.0
86.102699	35764560.0
86.105499	15451940.0
94.374199	5028216.0
144.922699	5472592.0
198.037201	92451584.0
240.084305	328815104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116079
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116079
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116079
SCANS=2032
78.786903	4280973.0
84.080704	8356349.0
86.096001	431097888.0
86.1026	35144288.0
86.105301	13686990.0
97.8638	3864441.0
123.895699	4897309.0
173.115906	3977632.0
198.037094	93864256.0
218.900101	4275453.0
240.084106	349305888.0
240.127502	9256225.0
243.790298	4910179.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116081
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116081
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116081
SCANS=2033
86.096001	431778304.0
86.1026	34743832.0
86.105499	17528870.0
103.310303	5128497.0
116.397102	4580108.0
120.127296	4757601.0
126.5354	4656719.0
145.147507	5405216.0
160.475098	4635074.0
173.496994	12599510.0
198.037094	87875184.0
200.277298	4537092.0
210.857803	4637315.0
240.084106	305526400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116083
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116083
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116083
SCANS=2034
76.107399	4006122.0
86.0961	391748096.0
86.1026	30193920.0
86.105499	15683760.0
103.372299	4069969.0
150.913895	3678034.0
198.037094	91606152.0
226.634506	3760803.0
240.084106	293421504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116085
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116085
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116085
SCANS=2035
56.049301	10996760.0
58.064899	8572666.0
60.622299	2132677.0
70.065201	2596269.0
71.072701	96369160.0
84.080498	12519650.0
85.990997	6879992.0
86.0961	901529472.0
86.204903	4433073.0
105.069504	3691565.0
154.065201	6613257.0
162.037094	7348579.0
198.037506	157097904.0
206.097595	3805910.0
225.060898	2583450.0
240.084702	23190300.0
285.1427	7672680.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116086
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116086
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116086
SCANS=2036
56.049198	10966990.0
58.064899	3972089.0
70.064796	5628121.0
71.072601	95149040.0
73.966301	2517801.0
84.080399	12300720.0
85.990898	9247278.0
86.006798	2679740.0
86.0961	868158976.0
86.188103	2942087.0
86.198303	5238026.0
86.2043	5859660.0
100.264702	2611973.0
105.069603	5934720.0
109.927902	2605227.0
150.064896	2834736.0
154.065002	5751133.0
157.050293	2304091.0
162.037003	10664980.0
182.766495	2826676.0
194.643204	2555123.0
198.037292	148593200.0
206.098206	3510002.0
225.060699	5494775.0
240.084198	17232300.0
285.141388	6962946.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116088
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116088
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116088
SCANS=2037
52.542	1990425.0
53.247002	1883774.0
55.477402	2053270.0
56.0494	13066080.0
58.064899	7211713.0
61.8578	2227849.0
64.997902	2344195.0
71.072701	90264120.0
84.080597	14032690.0
85.990997	10547410.0
86.096199	957620416.0
86.192703	3132332.0
86.198799	3691295.0
86.205002	6628172.0
98.051598	2255583.0
105.069702	4994409.0
117.566002	2205078.0
148.021103	2339494.0
154.064804	5441720.0
162.037094	8017116.0
169.891495	2224886.0
170.318497	2195599.0
198.037094	151834400.0
225.060394	5039507.0
240.084106	20651360.0
285.142609	8054729.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116090
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116090
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116090
SCANS=2038
53.044201	2915271.0
56.049198	12241830.0
58.064899	6966506.0
67.015999	2267400.0
71.072502	78668432.0
84.0802	10795930.0
86.096001	866543872.0
105.069504	5725008.0
128.023697	2534460.0
130.437897	2307359.0
140.697296	2640499.0
154.064896	3768101.0
162.037003	8808979.0
163.508301	2848359.0
173.5177	2862713.0
198.037094	150172896.0
225.061493	3907355.0
240.084106	17448150.0
285.141693	9398785.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116092
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116092
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116092
SCANS=2039
56.049198	9751335.0
58.064899	8383555.0
60.5648	2126586.0
61.0788	2908632.0
70.064697	2480371.0
71.072502	87185048.0
84.080299	13857360.0
86.095901	888145216.0
105.069397	6118937.0
111.357697	2589311.0
134.772598	2858904.0
154.065201	3576326.0
158.468399	2355853.0
162.037003	7231953.0
173.496399	3344943.0
198.037003	145940608.0
206.096695	2819014.0
207.104004	3851217.0
208.950607	2449058.0
225.060501	4127480.0
240.084106	19265930.0
262.552704	2924815.0
285.141693	7185557.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116093
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116093
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116093
SCANS=2040
84.080902	4337276.0
85.992599	7238134.0
86.096199	299158592.0
86.197601	3061314.0
86.202904	5669971.0
121.809502	1925787.0
173.519608	2462072.0
183.905899	2203583.0
198.037292	43187168.0
240.084396	177769200.0
254.505295	2389922.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116095
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116095
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116095
SCANS=2041
83.138397	2253970.0
84.080597	4263082.0
85.993103	8152408.0
86.0961	304665504.0
86.197701	2165213.0
86.202797	8175316.0
96.003899	2515615.0
149.266403	2285152.0
173.497803	3009693.0
198.037201	50253712.0
239.601898	3293848.0
240.084305	160283296.0
287.547394	2329176.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116097
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116097
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116097
SCANS=2042
75.300598	2764290.0
84.080597	5270248.0
85.431503	2383637.0
85.9925	7207487.0
86.0961	310306496.0
86.203003	5600590.0
104.102203	2301454.0
108.021103	2480649.0
125.822701	2474155.0
172.952698	2800905.0
198.037292	44597512.0
212.402496	2580036.0
240.084305	176219104.0
244.726303	2780727.0
254.969193	2368077.0
295.081909	2382792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116099
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116099
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116099
SCANS=2043
83.8228	2244587.0
84.080597	6307461.0
86.096199	288448992.0
122.232399	2134731.0
160.296204	2880034.0
198.037292	42557180.0
202.757004	2039644.0
214.091095	2609622.0
240.084396	157690208.0
275.43869	2392591.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116100
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Promethazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116100
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116100
SCANS=2044
75.212502	1736458.0
84.080299	6069847.0
85.992302	4883775.0
86.0961	277912288.0
86.196899	2836238.0
86.203598	4362623.0
133.269104	1633806.0
140.315094	1581033.0
182.134399	1819949.0
198.037201	35839080.0
240.084396	152098208.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116102
PEPMASS=331.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=17-Hydroxypregn-4-ene-3,20-dione - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O
INCHI=InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3
INCHIAUX=DBPWSSGDRRHUNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116102
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116102
SCANS=2045
55.0177	595075.625
63.362999	495931.40625
67.0541	1564318.0
69.070099	1366987.0
79.054001	5220258.0
81.069504	6067073.0
83.048798	3488067.0
85.064796	741972.125
91.053902	1743516.0
93.069603	3335429.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116104
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=DBPWSSGDRRHUNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116104
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116104
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116106
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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INCHIAUX=DBPWSSGDRRHUNT-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00006116106
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116106
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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PI=PI
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INCHIAUX=DBPWSSGDRRHUNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116107
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116107
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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INCHIAUX=DBPWSSGDRRHUNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116109
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116109
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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INCHIAUX=DBPWSSGDRRHUNT-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00006116111
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116111
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314.221802	2983264.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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PI=PI
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INCHIAUX=DBPWSSGDRRHUNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116112
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116112
SCANS=2051
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314.221008	9323406.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116114
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=17-Hydroxypregn-4-ene-3,20-dione - 30.0 eV [M+H]+
PI=PI
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INCHIAUX=DBPWSSGDRRHUNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116114
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116114
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314.221191	2193015.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116116
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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PI=PI
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INCHIAUX=DBPWSSGDRRHUNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116116
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116116
SCANS=2053
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=DBPWSSGDRRHUNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116117
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116117
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116119
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116119
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116119
SCANS=2055
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315.0979	18705680.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116121
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116121
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116121
SCANS=2056
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284.09201	2722920.0
315.097992	22745060.0
316.101807	1121292.0
343.320587	704012.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116122
PEPMASS=347.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nifedipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116122
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116122
SCANS=2057
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272.112091	764722.1875
284.092499	1572379.0
315.097595	19194740.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116124
PEPMASS=347.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nifedipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116124
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116124
SCANS=2058
53.902802	559007.125
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199.085999	649549.125
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271.107788	16067700.0
275.847595	638848.625
284.091614	2132230.0
315.097809	18918640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116126
PEPMASS=347.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nifedipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116126
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116126
SCANS=2059
55.545101	464634.8125
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284.09201	1476780.0
287.102692	597626.125
315.097687	15164530.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116128
PEPMASS=347.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nifedipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116128
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116128
SCANS=2060
104.621399	658930.875
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116129
PEPMASS=347.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nifedipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116129
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116129
SCANS=2061
93.3853	989814.8125
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316.101593	23012090.0
322.0896	2163629.0
329.115112	3858814.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116131
PEPMASS=347.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nifedipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116131
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116131
SCANS=2062
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316.102814	8055065.0
329.11441	4461217.0
351.2323	2130004.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116132
PEPMASS=347.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nifedipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116132
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116132
SCANS=2063
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288.087585	7583569.0
315.098297	770648512.0
316.1026	6235873.0
329.112213	3140837.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116134
PEPMASS=347.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nifedipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116134
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116134
SCANS=2064
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316.100708	10699860.0
351.813812	1619865.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116135
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116135
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116135
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116137
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00006116137
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116137
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00006116139
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00006116141
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297.074707	3303159.0
298.082703	334112.0
311.089691	406689.5
313.105896	649679.8125
324.062408	288626.5
339.086304	527512.0
340.092987	11333710.0
341.093903	311847.1875
342.033813	313824.5
342.07251	3982750.0
357.0961	60785420.0
358.099091	1951982.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116143
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulindac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116143
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116143
SCANS=2069
53.141602	231490.703125
56.460201	200315.90625
77.392799	208585.59375
98.573402	265676.59375
135.026001	454656.59375
159.075607	295974.6875
161.076202	850477.125
161.621796	252377.0
173.076096	2185136.0
173.497101	886657.875
220.067795	302657.8125
226.079697	264056.90625
227.085495	337273.8125
233.076294	55206560.0
233.960495	324855.3125
234.083405	8061242.0
235.091293	822296.5
246.061203	196826.09375
246.084396	1715965.0
247.091904	10165690.0
248.099701	24649220.0
249.069595	252840.59375
249.104507	1022119.0
250.080307	382629.40625
250.115005	285388.59375
251.088806	329235.09375
262.115387	375719.09375
265.048187	1904546.0
279.064301	733026.375
280.040497	239411.703125
280.072113	3759095.0
281.079987	1351385.0
282.051514	1423699.0
283.060791	545659.625
292.089996	320631.6875
294.088196	1101028.0
295.095795	7725148.0
296.068787	289311.59375
296.102692	703360.5
297.075012	3223392.0
311.092102	458755.1875
313.106812	720812.125
340.093292	11791880.0
341.0979	323500.59375
342.072693	3337579.0
357.096497	60591920.0
358.099304	1766261.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116144
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulindac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116144
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116144
SCANS=2070
54.583302	297167.6875
61.4674	318434.6875
64.5289	293015.90625
71.075203	292881.8125
94.457802	267558.40625
95.831596	324366.6875
98.865196	261408.40625
135.026398	426414.59375
161.075607	699598.8125
173.076004	2529232.0
231.062897	299284.59375
233.076096	57251000.0
234.083206	7927515.0
235.092102	742037.375
246.084396	1598328.0
247.091797	8895082.0
248.099594	26252160.0
249.073395	637091.8125
249.105301	1063185.0
262.116913	552752.3125
265.047791	1906813.0
266.053711	370222.59375
279.063904	1025439.0
280.071899	4241902.0
281.0784	1118696.0
282.050812	1347013.0
283.061188	568785.625
293.093994	325786.8125
294.088196	1054976.0
295.095306	7122021.0
296.068787	547851.3125
296.102997	600060.3125
297.074707	2811021.0
311.090698	581708.375
313.106201	840406.8125
325.071991	408103.40625
340.093201	11558130.0
342.072205	3463943.0
357.096191	59837020.0
358.099213	1388213.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116146
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulindac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116146
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116146
SCANS=2071
50.5783	311463.09375
54.798401	292933.1875
77.246902	257138.90625
77.625099	257872.796875
101.517502	258256.5
105.033897	300702.6875
135.025604	795937.375
161.075897	491586.3125
173.076096	2678891.0
173.4758	744536.0
221.076599	271331.0
233.076096	55273520.0
234.083405	8306596.0
235.091003	887251.8125
246.084305	1724724.0
247.091705	10465120.0
248.099503	25265100.0
249.072906	471741.3125
249.105606	1023357.0
262.116302	468938.1875
264.093903	439065.5
265.048187	2181313.0
268.207214	305661.09375
279.064606	844201.6875
280.045288	289209.6875
280.071899	4047753.0
281.078796	1600473.0
282.051086	1605892.0
283.056702	770587.3125
290.191803	261989.59375
294.087891	966444.125
295.09549	7621164.0
296.068512	504450.0
296.102692	764713.875
297.074585	3985199.0
311.091888	640602.875
313.104614	767155.8125
340.093201	11896610.0
342.035492	323562.09375
342.07251	3917760.0
357.096313	55339240.0
358.098694	1450309.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116148
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulindac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116148
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116148
SCANS=2072
68.765701	214872.90625
87.740799	207125.796875
107.5093	240039.90625
113.139297	236540.203125
131.039093	201646.0
135.026093	672021.6875
137.176605	201160.5
138.707596	219444.796875
150.427307	226639.796875
152.062897	215098.203125
161.076401	477701.1875
171.312698	209787.40625
173.075897	2176777.0
173.474899	423776.0
220.068604	260969.5
221.076508	319310.5
227.085495	510270.8125
233.076004	50276688.0
234.083206	7182630.0
235.090698	776135.5
246.084396	1047690.0
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248.099503	21605270.0
249.071396	563402.0
249.104599	898355.8125
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280.071808	3197113.0
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282.051208	1283371.0
283.059296	431352.6875
294.088806	848015.625
295.095398	6614762.0
296.0672	396907.09375
296.102509	565847.6875
297.07489	2593337.0
313.107391	274795.6875
340.092987	9768935.0
341.097412	213254.203125
342.072205	3154274.0
357.0961	47253380.0
358.098907	1244724.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116149
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulindac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116149
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116149
SCANS=2073
95.597	244986.40625
103.413002	234586.203125
106.851997	257114.796875
115.065002	277643.40625
233.076706	17269210.0
234.084198	13509110.0
235.091797	4638106.0
236.100906	516193.90625
246.088303	778569.5
247.092407	3108257.0
248.099899	83268000.0
248.145004	2389756.0
249.072296	2293989.0
249.105103	2423657.0
250.079697	2255760.0
250.115707	2360618.0
251.083893	606869.625
263.086792	1623301.0
264.095215	2929871.0
265.102203	908732.875
266.110199	751609.375
276.0961	1006285.0
279.064789	1287201.0
280.072296	6844621.0
281.081085	1629889.0
282.052094	1982028.0
294.088898	16773780.0
295.059601	7266505.0
295.096985	1150655.0
296.067291	4952752.0
296.104187	6947704.0
297.075104	57070760.0
298.081512	5106638.0
311.090912	26059720.0
312.095093	677210.6875
313.106689	27134560.0
314.110413	1060269.0
322.082092	2399176.0
324.062805	3576217.0
325.071686	647822.8125
339.08609	20073490.0
340.093811	186623600.0
341.09729	6437380.0
342.073212	37759152.0
342.147705	889499.875
343.078094	1160722.0
357.096588	7639586.0
358.101593	1502876.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116151
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulindac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116151
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116151
SCANS=2074
93.2024	314693.0
128.987701	538802.875
137.945801	455104.1875
146.220703	664046.125
146.249298	558142.3125
147.050598	502984.0
149.470306	487813.5
153.035995	517455.0
155.595993	575142.125
173.475601	3523597.0
233.076508	16964610.0
234.083893	13867440.0
235.091797	6826523.0
236.097397	644170.125
247.092194	3249633.0
248.099792	86190280.0
248.145004	2415327.0
249.071594	2913607.0
249.104599	3162290.0
250.079193	2261718.0
250.115601	2577281.0
263.086212	1642478.0
264.095306	3058319.0
265.103607	962541.125
276.094696	1608341.0
280.07251	7052299.0
281.07901	1670340.0
282.052307	1801834.0
294.088715	17733160.0
295.059509	6873453.0
295.097107	1457265.0
296.066986	6087669.0
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297.075012	60361660.0
298.081207	4886454.0
311.09079	27340370.0
312.094788	646047.3125
313.106598	30715540.0
314.109894	904088.5
322.082794	2571046.0
324.0625	4513722.0
339.085999	20423420.0
340.093689	194350800.0
341.096802	5812488.0
342.072998	44000128.0
342.1474	937080.8125
343.075806	945628.875
357.09671	7689439.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116153
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulindac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116153
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116153
SCANS=2075
102.445702	431847.1875
103.411003	409303.6875
104.228897	453982.40625
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134.5755	543173.625
146.175797	608614.0
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206.203796	652320.3125
233.076508	17764660.0
234.084	15947090.0
235.091507	6167535.0
247.092407	3989163.0
248.099701	87953872.0
248.144608	2475965.0
249.070908	2147148.0
249.104202	2653103.0
250.079193	2183094.0
250.115601	3049738.0
263.08609	2217390.0
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265.102386	1090818.0
266.110291	999927.0
276.095215	941274.125
279.066406	1935420.0
280.04599	1028825.0
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293.081085	811876.3125
294.088715	16880770.0
295.059509	8051846.0
295.095886	1151954.0
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297.07489	58809820.0
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311.090698	29067660.0
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324.062012	4833081.0
339.085693	21137030.0
340.093506	194384800.0
341.09671	6682701.0
342.072906	44403340.0
342.120605	810100.125
343.080109	1370602.0
343.127014	802908.0
357.096008	6779182.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116155
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulindac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116155
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116155
SCANS=2076
108.384804	418996.09375
123.07	438447.6875
126.774803	416440.6875
146.189407	712496.0
146.2173	952981.625
146.231995	900015.625
146.246399	552712.6875
153.038101	563586.5
173.473206	1070196.0
233.076599	17248210.0
234.084106	14175990.0
235.091599	5357599.0
246.085403	590619.625
247.092606	3455389.0
248.099899	79620528.0
248.145004	2246332.0
249.071198	2104154.0
249.105194	2795798.0
250.078903	2070399.0
250.115097	2669731.0
256.75531	676659.3125
263.088715	1135097.0
264.094696	2107500.0
265.101715	843183.375
266.11319	973029.125
276.095612	1537312.0
279.066315	1105808.0
280.045013	568284.3125
280.072601	6573677.0
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282.052887	1862494.0
283.062805	597536.8125
294.088806	17885260.0
295.059692	8361050.0
295.09671	1089669.0
296.066895	4743433.0
296.104187	7735321.0
296.516907	703723.3125
297.075104	52827888.0
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311.09079	27097350.0
312.096191	791752.375
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314.106293	890087.625
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324.062408	4325277.0
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340.093811	182842000.0
341.097504	7016519.0
342.073212	40554272.0
342.121887	841210.6875
343.076904	1815814.0
357.097198	6218294.0
358.101288	755118.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116156
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulindac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116156
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116156
SCANS=2077
110.2397	325459.8125
110.373299	321479.90625
126.971901	453207.8125
128.053299	349555.5
146.186996	683519.125
158.411407	418390.6875
169.4758	510445.8125
173.498001	3723874.0
180.3358	402840.09375
192.534897	479287.8125
208.078705	519459.90625
208.352997	485835.3125
233.076599	10429720.0
234.084	7923409.0
235.091797	3402028.0
246.086395	723575.375
247.091797	1917238.0
248.099792	48652592.0
249.071396	1586815.0
249.104797	2143379.0
250.0784	961787.3125
250.115799	1361118.0
264.095215	1928796.0
265.102509	811913.3125
276.094299	684873.125
279.063507	693343.8125
280.072205	3638040.0
281.080902	722340.375
282.053192	816479.125
290.071808	537847.125
294.088593	9395910.0
295.059296	4895736.0
295.095886	845657.8125
296.066895	2858296.0
296.104309	3883754.0
297.075012	32028660.0
298.08139	3306338.0
311.09079	13931540.0
312.093109	661581.875
313.106506	15700360.0
322.081909	1638796.0
324.062714	2619561.0
339.085907	10543180.0
340.093689	110355600.0
341.09729	4080319.0
342.072998	23433940.0
343.076294	664363.3125
357.096497	3903160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116158
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulindac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116158
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116158
SCANS=2078
56.5364	10128.290039
75.176804	9276.169922
79.584503	8858.120117
88.295097	8328.650391
92.2836	8386.660156
116.172302	9893.530273
135.026398	14971.419922
147.576996	9720.44043
161.075699	35997.679688
171.477097	10548.129883
173.076096	65600.59375
173.499603	19823.830078
227.554794	10835.379883
233.076202	706133.3125
234.083801	100598.5
235.091995	19765.210938
246.083206	19566.429688
247.091705	100461.203125
248.099899	239885.0
265.048309	15070.370117
280.072113	24524.560547
282.051086	11275.070312
295.09549	53210.441406
297.074493	13184.349609
340.093414	58268.699219
342.073486	14404.299805
357.096313	171055.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116160
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulindac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116160
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116160
SCANS=2079
53.938099	8297.879883
62.915001	8064.0
77.867203	7384.22998
85.9645	8465.549805
98.392403	7734.509766
107.049103	19789.869141
123.025703	28501.640625
135.026306	95872.320312
138.013397	15730.820312
139.021301	10578.299805
146.052094	36013.761719
147.025803	9930.070312
147.060196	22329.580078
147.230103	10767.629883
159.060196	15676.490234
161.076004	123382.101562
172.068695	11205.879883
172.780304	9129.19043
173.075897	360042.1875
215.084503	19423.849609
219.397507	9524.200195
220.068604	24034.960938
221.076202	19317.480469
227.085403	32151.779297
228.283203	8813.139648
229.102097	13755.950195
232.616196	53182.140625
233.075699	3487733.0
233.523697	13765.889648
233.551895	48235.621094
234.083298	477322.1875
235.091095	50897.929688
246.083694	88691.078125
247.0914	524021.0
247.590195	12069.230469
248.099197	1330420.0
248.5896	9564.419922
248.620407	17348.509766
249.072998	20419.529297
249.105896	45095.941406
250.078293	10322.509766
253.049606	13820.219727
262.115204	15358.25
264.040009	8886.259766
265.047913	66576.40625
279.063385	31659.740234
280.071411	133132.703125
281.079193	42467.539062
282.050903	43918.429688
283.058289	23174.859375
294.088104	28616.460938
295.094604	195812.90625
296.103394	22402.470703
297.074188	88513.398438
298.080811	9257.639648
311.091187	21838.759766
313.105408	16717.710938
340.092194	212104.59375
342.071899	53798.859375
357.09491	714557.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116161
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulindac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116161
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116161
SCANS=2080
54.706699	8142.47998
65.6567	9164.320312
74.192703	8396.5
77.6157	8301.469727
86.017899	8278.410156
88.368301	8331.799805
89.430901	8234.570312
135.026001	55856.519531
146.052094	18821.119141
159.060593	12679.419922
161.076202	60098.75
173.059296	7410.799805
173.076096	192269.296875
173.093002	14308.910156
173.501999	12938.129883
215.084305	10450.629883
220.069199	7903.299805
221.074997	11872.049805
227.085602	19071.169922
232.616302	25492.869141
233.076096	1936131.0
233.550598	15097.459961
234.083694	249344.40625
235.090897	16685.380859
246.084396	55889.570312
247.091995	286296.40625
248.099701	741025.6875
249.072205	12361.099609
249.1073	14181.669922
262.116394	8252.709961
265.048889	44835.761719
273.850311	10149.110352
279.06311	18135.919922
280.071991	66762.773438
281.080292	23031.660156
282.05191	14646.919922
294.087311	20911.150391
295.09549	103664.703125
296.068909	11628.549805
296.104889	12512.259766
297.074402	45600.421875
311.038605	8029.839844
311.09079	13522.19043
313.106415	10315.179688
337.323212	8783.950195
340.092712	122106.101562
342.072693	38372.78125
357.095886	474658.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116163
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulindac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116163
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116163
SCANS=2081
71.625	8743.280273
80.207199	7338.779785
94.315804	9478.679688
135.025894	32729.429688
160.639893	8164.310059
161.076004	26317.759766
173.075897	93473.601562
204.820206	9142.900391
232.612305	8238.19043
232.625504	7034.009766
233.076096	973016.1875
233.551895	10744.509766
234.083893	116302.898438
235.0896	12065.179688
246.083206	18661.919922
247.091797	124044.5
248.099594	360273.09375
265.047302	17641.199219
280.072113	42121.421875
281.077698	11092.530273
282.048798	12062.599609
283.057007	9509.400391
294.088196	10475.25
295.095398	63565.859375
297.075012	27010.859375
340.093292	73832.507812
342.0737	21317.210938
357.096191	233235.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116165
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulindac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116165
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116165
SCANS=2082
116.438004	6373.189941
121.091003	6132.919922
123.972702	6190.830078
128.320007	6304.459961
129.136597	5784.970215
149.918793	7265.810059
153.037003	10694.05957
175.088898	8654.120117
222.586899	9069.429688
233.076294	417184.5
234.084	350335.90625
235.091797	146748.0
237.108398	16343.570312
246.085297	13755.400391
247.091705	91291.929688
248.099701	2225158.0
249.071396	67567.460938
249.106003	39923.539062
250.079193	67368.453125
250.115005	57793.429688
263.086914	45197.929688
264.095001	79575.789062
265.103485	21014.199219
266.111206	11793.0
276.094696	35526.160156
279.063995	29375.900391
280.039215	10904.230469
280.072113	163100.90625
281.079498	28060.140625
282.051086	43434.359375
294.088806	449149.40625
295.059113	213425.296875
295.094391	16363.990234
296.066406	159593.5
296.103394	217317.59375
297.074493	1550868.0
298.082001	114700.5
309.094208	10656.219727
310.101898	11378.280273
311.090088	739142.6875
313.105804	831057.8125
322.082001	56273.410156
324.061707	96710.28125
339.015106	12926.490234
339.085388	529115.8125
340.093109	5058657.0
342.072205	1088990.0
356.352112	11136.929688
357.095886	933436.875
358.098907	93010.476562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116167
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulindac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116167
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116167
SCANS=2083
94.159103	4476.810059
103.880096	4877.359863
125.452301	6893.959961
171.274597	6731.77002
173.513901	9742.830078
231.884506	7887.470215
233.076508	208150.203125
233.1008	13555.349609
234.084106	204250.203125
235.091995	92230.867188
246.084793	12094.230469
247.0923	60320.460938
248.099792	1313007.0
249.071304	28030.550781
249.105606	24166.460938
250.078705	36628.78125
250.115097	35827.371094
263.086914	26667.060547
264.094604	47335.269531
265.1026	9999.870117
276.093597	18534.529297
279.064209	15948.280273
280.038208	14659.089844
280.071991	105042.203125
282.051788	24615.679688
292.089691	8756.25
294.089294	221551.59375
295.05899	117807.0
295.092102	13586.290039
296.066803	71099.921875
296.103607	124439.203125
297.074707	829980.3125
298.082703	70316.46875
311.090607	417948.6875
313.10611	470908.6875
322.081696	36137.910156
324.061615	54377.140625
339.08551	338502.09375
339.259003	16190.950195
340.093292	2920769.0
341.097595	13250.179688
342.07251	633890.125
346.485687	9715.94043
356.353088	31697.220703
357.096008	369232.5
357.357208	12685.759766
358.100586	25569.810547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116168
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulindac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116168
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116168
SCANS=2084
93.403297	5075.259766
93.760803	4255.25
100.8218	4262.759766
141.190598	6021.060059
226.836304	7525.879883
233.075394	18936.449219
234.084198	25181.220703
235.093796	10186.519531
248.100006	159172.5
294.085999	18123.640625
295.060699	14207.650391
297.075012	82736.640625
311.090607	58667.960938
313.106415	46899.640625
339.084686	32114.640625
340.093903	314964.5
342.072693	61423.589844
356.353394	41610.449219
357.095306	25731.310547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116170
PEPMASS=361.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fenofibrate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116170
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116170
SCANS=2085
50.015701	237531.0
51.023399	74216.65625
53.002602	183118.40625
58.744301	83595.898438
59.049	1326582.0
59.052601	128015.898438
65.038399	1644932.0
65.042702	148005.59375
67.115196	84098.382812
68.802002	83439.773438
69.033302	127057.101562
74.014999	117194.796875
75.0233	413230.59375
76.030998	77034.210938
77.539703	73647.203125
80.052399	93456.28125
87.0438	1289024.0
87.0504	108829.296875
87.653503	76704.773438
93.0336	311747.5
94.041702	166204.90625
109.992203	123878.101562
111.000198	1009474.0
111.0439	3366276.0
115.141602	75306.40625
121.028297	91773688.0
121.0392	10113990.0
121.0439	2907448.0
121.048103	2398016.0
122.0317	537943.8125
125.060799	163282.90625
129.009995	7302909.0
138.994598	197132608.0
139.006393	18618970.0
139.015198	6865647.0
139.673096	81318.867188
139.998001	1098592.0
140.378006	92643.492188
173.474304	211598.703125
233.036804	168736400.0
234.040298	1349820.0
273.068512	1193269.0
319.073792	1065790.0
361.12149	35522080.0
362.126007	385210.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116172
PEPMASS=361.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fenofibrate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116172
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116172
SCANS=2086
57.0704	954148.875
59.049	3332605.0
59.051998	941847.375
61.203499	909360.1875
65.038399	4480868.0
65.967697	989868.1875
68.295601	921033.875
75.023201	2258505.0
87.0438	3257141.0
111.0	3396896.0
111.0438	8673606.0
113.180298	1076691.0
121.028099	274967488.0
121.0392	29729710.0
121.048203	7373207.0
129.009903	18242420.0
138.9944	598185408.0
139.0065	71806912.0
139.015198	18265540.0
139.998596	1276172.0
173.473007	1346514.0
233.036606	567162176.0
234.040497	2205411.0
261.238708	960325.625
273.068604	4431726.0
319.074188	4534528.0
361.121185	114901296.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116173
PEPMASS=361.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fenofibrate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116173
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116173
SCANS=2087
65.038597	5662785.0
67.909599	2628699.0
70.122101	2463192.0
110.999702	3689881.0
111.043602	8836120.0
121.028099	255927296.0
121.0392	28921590.0
121.047997	7448462.0
129.009903	19234880.0
138.994293	543541632.0
139.0065	73418840.0
139.015198	15649670.0
144.027496	2251663.0
173.496796	11266520.0
175.186295	2532705.0
233.036499	483586208.0
233.757507	2269482.0
234.039093	8001749.0
319.074188	4467244.0
361.121002	101615904.0
362.124115	3071616.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116175
PEPMASS=361.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fenofibrate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116175
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116175
SCANS=2088
60.967701	1998172.0
63.3685	2263514.0
69.059799	2077505.0
76.659103	1907849.0
76.739098	2166266.0
77.852203	2181368.0
87.044098	3946045.0
111.044403	5073371.0
121.028099	135154304.0
121.039101	16138840.0
129.009796	8888859.0
138.994293	282589696.0
139.0065	34054700.0
139.015198	8267179.0
146.073196	1945012.0
146.588593	1991095.0
173.276993	2144393.0
213.532303	1887369.0
222.014008	1930150.0
224.756393	1949252.0
233.036499	263642096.0
361.120911	48425060.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116177
PEPMASS=361.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fenofibrate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116177
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116177
SCANS=2089
111.044098	1577966.0
121.028	32651530.0
121.038597	2156516.0
129.009705	2884904.0
138.994202	77198928.0
139.005707	6736066.0
173.474503	3047300.0
202.059097	269.790009
214.690399	972428.0
233.036697	79913368.0
234.039795	1900765.0
301.833008	1110555.0
361.122009	14778350.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116179
PEPMASS=361.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fenofibrate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116179
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116179
SCANS=2090
98.2174	28002.630859
102.375198	11830.330078
110.994102	24746.390625
111.001701	81771.578125
121.031197	248102.90625
138.984406	49919.449219
138.996704	657977.625
152.017502	21904.109375
169.697693	59544.269531
169.714798	42368.390625
173.476105	70261.101562
216.038193	250410.203125
232.029907	50166.730469
233.036301	29488780.0
234.039597	148314.796875
259.059601	48822.101562
273.067688	3861635.0
274.073608	44161.941406
275.082703	64304.03125
301.063812	120306.0
319.073395	4682035.0
320.07431	63544.761719
326.158203	54819.929688
361.120392	255662592.0
362.122894	3494543.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116181
PEPMASS=361.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fenofibrate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116181
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116181
SCANS=2091
101.540298	2331729.0
111.000999	3317308.0
121.028603	21749500.0
138.994507	91403376.0
173.473907	4959055.0
233.036697	3434220032.0
233.077194	92669024.0
234.039993	25867220.0
255.290695	3878745.0
273.068298	270693696.0
275.083405	4815998.0
278.749512	4415029.0
301.062714	7537951.0
319.07431	228774496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116182
PEPMASS=361.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fenofibrate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116182
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116182
SCANS=2092
103.311401	3831752.0
121.029198	4228961.0
126.759399	4072650.0
133.894806	3992869.0
138.9944	35226780.0
173.497894	17462220.0
233.036606	1233940992.0
233.064499	40438112.0
233.076996	32533650.0
234.039795	49331700.0
266.369293	6009370.0
273.068115	90890840.0
301.065491	5439491.0
319.073792	85980472.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116184
PEPMASS=361.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fenofibrate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116184
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116184
SCANS=2093
99.514099	1459208.0
109.252502	1333142.0
112.043602	1553501.0
123.612503	1522209.0
138.994705	6133097.0
157.231705	1766494.0
164.469894	1829221.0
168.317993	1731461.0
169.167206	2464790.0
170.841904	1908888.0
172.193298	1821305.0
173.696594	1899064.0
217.401001	1991032.0
233.036697	232981296.0
233.076599	6469216.0
234.040802	3790178.0
267.712189	2109860.0
273.06781	16832180.0
285.417297	2265762.0
319.074707	15510990.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116186
PEPMASS=361.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fenofibrate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116186
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116186
SCANS=2094
50.6078	3587.389893
59.048901	20592.179688
65.038399	26733.070312
87.0438	24173.900391
93.033203	13314.019531
98.296097	3462.459961
107.3564	3645.570068
110.745697	3998.419922
110.999702	12925.389648
111.0438	37654.871094
120.850899	3519.290039
121.028198	1196703.0
121.038902	90467.65625
121.2118	5588.77002
129.009995	71654.070312
138.775299	7166.810059
138.994293	2457691.0
139.0056	215821.0
139.227798	4120.350098
139.998398	4561.140137
152.025803	4446.439941
173.518204	5226.350098
233.036606	990825.8125
234.038803	7113.589844
266.172607	3650.360107
273.06781	7901.080078
361.120392	33681.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116188
PEPMASS=361.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fenofibrate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116188
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116188
SCANS=2095
53.013199	9461.490234
54.932301	8081.040039
59.048801	43488.929688
65.0383	49713.078125
87.043602	40566.371094
93.033501	23321.720703
110.999702	10845.25
111.043701	105281.5
120.850403	12395.719727
121.028099	2265119.0
121.038902	181445.40625
122.0327	11952.599609
122.726898	10662.990234
129.009903	163793.296875
129.019699	17285.539062
138.776001	14599.610352
138.994202	4525867.0
139.0056	469113.90625
139.218704	20051.439453
139.453003	11454.349609
139.997192	20565.730469
173.518997	15647.0
212.202499	8872.400391
233.036499	1611148.0
361.120697	58284.941406
367.327911	10177.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116190
PEPMASS=361.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fenofibrate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116190
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116190
SCANS=2096
59.048901	67725.328125
64.569801	14917.469727
65.038399	53279.421875
87.043701	59309.441406
93.033401	23379.390625
110.999496	17927.640625
111.0438	115404.203125
118.960197	16079.120117
121.028198	3074019.0
121.038902	235131.0
122.302399	17127.429688
129.009995	219091.90625
138.774094	18452.429688
138.994293	6198698.0
139.005707	595063.125
164.721405	17988.400391
233.036697	2264079.0
273.067993	18187.929688
361.121399	74397.382812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116191
PEPMASS=361.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fenofibrate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116191
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116191
SCANS=2097
111.000603	13143.44043
121.028603	69414.203125
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Betamethasone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116207
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116207
SCANS=2106
104.058197	518932.1875
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192.471405	713218.375
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337.180908	22204710.0
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343.190186	2318402.0
355.191406	70514336.0
356.195099	4699121.0
373.202087	347213088.0
374.205688	13203380.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116209
PEPMASS=393.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Betamethasone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116209
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116209
SCANS=2107
113.648003	386760.6875
146.188095	554406.125
146.216507	1131709.0
147.080399	551684.375
151.075699	528635.3125
156.116302	477913.6875
173.476501	4004134.0
177.091904	652356.125
215.106705	642602.8125
223.113998	540555.6875
225.129196	567010.6875
237.128098	876111.875
253.123596	788181.3125
269.190887	647770.875
275.144287	850143.125
277.159912	1432881.0
279.174713	4756346.0
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297.184601	1692458.0
301.15921	1995814.0
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311.165497	3136732.0
319.170288	6420737.0
325.181091	3497362.0
327.194397	724536.1875
337.181	16182270.0
338.181091	767699.3125
343.191193	2080731.0
355.191498	49458432.0
356.195099	2472684.0
373.202209	257589296.0
374.205414	8332521.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116210
PEPMASS=393.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Betamethasone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116210
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116210
SCANS=2108
51.022999	14622.879883
53.038502	33255.949219
55.0177	85635.796875
55.0541	201494.0
57.033298	91723.882812
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59.048901	27721.990234
65.0383	27350.449219
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69.033203	148617.40625
69.069603	189248.40625
71.012497	42069.230469
71.048897	83767.992188
73.064598	13696.900391
75.043701	33036.980469
77.023102	31104.320312
77.0383	41930.929688
79.053902	318338.8125
81.033096	15552.959961
81.069603	270676.3125
83.048798	85459.703125
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85.0644	51163.898438
87.043198	11909.580078
91.053902	650555.875
93.069504	605835.5
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95.048698	312885.3125
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97.028	11123.419922
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119.0495	24456.400391
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119.085197	1231846.0
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120.8899	20042.140625
121.0644	1651727.0
121.1008	554796.3125
123.080101	711135.6875
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373.201294	50613.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116212
PEPMASS=393.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Betamethasone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116212
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116212
SCANS=2109
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277.158112	451424.09375
279.17511	973421.3125
323.46579	258301.296875
355.190002	554573.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116214
PEPMASS=393.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Betamethasone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116214
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116214
SCANS=2110
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142.078201	103390.296875
143.085495	354033.40625
145.064804	189014.5
145.100693	137306.59375
147.080399	1979465.0
149.096405	249005.90625
153.091003	248378.40625
158.072296	99698.476562
159.080505	496375.6875
161.095993	410433.6875
163.076996	69811.507812
165.090103	69441.9375
167.107193	84073.890625
171.080399	746544.875
173.096207	554601.0
173.497604	125255.898438
177.090897	93530.96875
179.084793	78234.859375
185.0961	325490.1875
187.075699	210637.90625
187.111801	97875.507812
196.088699	123788.203125
197.096207	199175.703125
199.113205	145921.203125
209.096893	157462.90625
211.112503	230225.703125
213.128403	141534.59375
215.107193	144276.09375
221.096298	89048.570312
222.103195	148105.5
223.112595	153159.5
225.126999	116135.898438
235.113602	96967.390625
237.127502	253488.5
239.143097	81687.710938
254.208405	69501.617188
263.141907	121804.101562
277.157898	81529.523438
279.174011	362559.3125
291.174103	135006.296875
299.812286	69663.46875
311.163696	71215.328125
337.183197	94826.648438
355.191406	111932.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116215
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116215
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116215
SCANS=2111
56.0494	1298043.0
58.064999	1520973.0
70.064796	18543120.0
70.069702	2043918.0
82.064697	718116.875
82.202499	718629.625
84.080399	3022494.0
86.096199	1450311.0
86.999802	525010.875
97.075699	1906969.0
98.083504	15733290.0
98.091003	749049.125
98.095901	4205768.0
100.075401	26372200.0
100.083298	1704634.0
111.091499	613414.0
113.107002	3871275.0
125.107597	599981.875
126.115196	841494.125
128.094299	4090869.0
141.138397	2119767.0
143.117706	86196792.0
143.1315	3420900.0
143.1371	2532255.0
171.149094	84463744.0
171.175201	2309941.0
173.496704	2130361.0
206.097595	500888.5
210.548203	508721.09375
211.044998	2174801.0
214.041901	7377687.0
225.632904	535440.8125
233.0065	1270697.0
238.068802	701671.8125
239.076401	7532628.0
241.066895	742073.875
243.485199	512508.09375
246.014008	15128210.0
274.045685	3019333.0
312.252594	518613.3125
404.156799	137361200.0
405.160492	4747759.0
406.093201	518180.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116217
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116217
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116217
SCANS=2112
56.049301	1560077.0
56.051998	599383.625
58.065201	1054706.0
59.9259	557637.3125
60.712502	524855.0
61.540199	667982.0
70.064796	19319870.0
70.069603	2194703.0
71.309402	511863.1875
82.065002	907545.3125
84.080399	2429012.0
86.059502	592637.8125
86.0961	2005627.0
97.075699	2133744.0
98.083397	17045480.0
98.095901	3875048.0
98.511398	606618.0
100.075302	27678200.0
100.083298	1884483.0
112.099297	682594.6875
113.106903	4398996.0
128.094193	3355466.0
141.138306	2168762.0
143.117599	77023472.0
143.131302	3029573.0
143.136597	2344692.0
171.149002	74868280.0
171.175095	1972775.0
172.153305	835127.3125
211.044907	3294375.0
213.034103	887352.8125
214.041702	7743800.0
233.005997	1229478.0
235.407898	561338.375
239.076294	6034382.0
246.014008	14256610.0
274.04599	2112453.0
322.883087	656091.375
404.156494	121881000.0
405.159607	1961182.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116219
PEPMASS=404.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116219
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116219
SCANS=2113
56.049301	1510181.0
58.064999	1235891.0
66.6008	475787.59375
70.064796	21102540.0
70.069702	2392109.0
72.846497	455360.0
76.597801	482393.6875
84.080498	2110299.0
86.095901	1965623.0
97.0756	2009453.0
98.083504	18650000.0
98.090897	1068964.0
98.095802	4969477.0
98.103401	1106402.0
100.075302	28916660.0
100.083298	1942834.0
112.099098	529389.125
113.106903	3316355.0
126.115898	1033830.0
128.094101	3675491.0
133.484802	603966.375
136.685593	533300.875
140.021301	534788.125
141.138199	2032183.0
143.117706	79351104.0
143.131393	2917203.0
143.136597	2317149.0
144.121597	1133268.0
171.149002	80289472.0
173.474792	2217546.0
185.112503	501485.09375
192.255798	577850.0
211.045105	2324992.0
213.034393	615399.875
214.041702	9622510.0
233.007294	1228421.0
238.069397	941787.375
239.053604	592511.6875
239.076401	8160069.0
241.064102	1162856.0
246.014008	13632380.0
274.045502	2329755.0
353.568115	558649.6875
404.156586	133466200.0
405.160095	5391059.0
406.507812	555165.8125
411.595306	624804.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116220
PEPMASS=404.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116220
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116220
SCANS=2114
56.0494	1354409.0
58.065102	1331207.0
70.064796	18207280.0
70.069504	1660881.0
74.114197	564608.6875
82.065102	671299.8125
84.080498	2033416.0
86.096603	1333708.0
97.075798	1637992.0
98.083504	16606090.0
98.095901	4390923.0
100.075302	25330770.0
100.083397	1748870.0
100.111702	748575.5
110.961098	660177.8125
112.099297	625893.3125
113.106903	2925977.0
122.837502	643507.375
126.115196	1252865.0
128.094193	3384714.0
141.102203	659757.3125
141.138504	1575985.0
143.117706	78596208.0
143.131195	2540086.0
143.137207	2768414.0
144.121796	738877.625
145.043396	694049.875
171.149094	81796040.0
171.175293	2067477.0
172.152695	955137.0
173.497803	1421171.0
206.096603	868325.875
211.044907	2103630.0
214.042007	6285380.0
233.006607	1681498.0
239.076508	6199646.0
246.014099	13339660.0
274.046204	2142130.0
404.156708	132810704.0
405.158386	2562909.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116222
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116222
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116222
SCANS=2115
53.727402	478579.0
56.049301	1480514.0
58.064899	1489915.0
58.067799	547764.5
60.1716	582244.5
67.118599	522186.8125
68.159203	543960.125
70.064796	20609310.0
70.069702	2210328.0
82.064903	593146.375
84.080399	2230132.0
86.096298	1199494.0
97.076103	1509779.0
98.083504	16017880.0
98.095901	4156260.0
100.075401	28234100.0
100.083298	1701384.0
100.112297	547880.8125
112.099503	584722.625
113.106903	3187635.0
125.108498	557213.8125
126.115097	924362.5
128.094101	3801912.0
141.138397	1648549.0
143.117706	82477552.0
143.131393	2802308.0
143.137207	2651203.0
144.121796	594167.875
171.149094	79894512.0
171.175095	2162721.0
172.153198	888635.3125
189.1689	589089.6875
206.094894	516201.5
211.045105	3204652.0
214.041901	8170671.0
233.005493	1498188.0
239.076202	7046950.0
246.014008	13378600.0
247.018494	536843.125
273.106201	651643.0
274.044708	2637051.0
404.156708	140708800.0
405.15921	4678308.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116224
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116224
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116224
SCANS=2116
128.094604	3305313.0
130.426697	1752352.0
143.117599	91072496.0
171.148895	479865792.0
171.175095	12279420.0
172.1521	5798515.0
173.496002	9053561.0
215.638306	1629723.0
239.076508	11607270.0
245.990295	1999254.0
246.014206	15312140.0
251.972	1819125.0
274.045502	18392500.0
297.359711	2068945.0
333.540497	1930509.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116226
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116226
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116226
SCANS=2117
114.430397	1230355.0
119.130302	1569686.0
119.915604	1337761.0
128.094498	2895583.0
143.117706	90922544.0
143.1315	5533186.0
146.219604	1668540.0
151.2229	1588071.0
171.149094	496905792.0
171.167206	23276630.0
171.1745	15943090.0
172.152405	6307072.0
173.476807	8137848.0
239.076508	17150240.0
246.013901	17903790.0
261.053101	1957676.0
266.578491	1734339.0
266.915192	1703083.0
274.045502	18788900.0
404.154114	2152974.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116227
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116227
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116227
SCANS=2118
127.871902	1304234.0
128.0952	3801250.0
143.117706	103772704.0
143.131607	6776527.0
155.072098	1562497.0
169.289001	1826634.0
171.1492	519666400.0
171.167297	25171440.0
171.174698	16794700.0
172.152405	4991471.0
173.475006	5130735.0
216.174194	1605725.0
239.076706	16151820.0
246.014496	20867990.0
268.609497	2080314.0
274.045807	17733940.0
404.160797	2025054.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116229
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116229
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116229
SCANS=2119
108.6726	1147849.0
109.344803	1115697.0
119.317802	1349291.0
127.208199	1398706.0
128.094803	2276391.0
143.117706	75913664.0
143.1315	4943286.0
171.1492	399016992.0
171.167297	18384460.0
171.174606	13309300.0
172.152802	4663483.0
173.476898	7772810.0
177.061005	1711799.0
183.496902	1640340.0
239.076294	9386105.0
246.014297	15378330.0
262.627899	1796918.0
274.045685	14427510.0
404.159912	2860203.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116231
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116231
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116231
SCANS=2120
123.2547	1238214.0
123.646599	1089331.0
124.978401	1196623.0
126.115601	1403214.0
128.094894	2866909.0
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239.076599	11834300.0
246.013901	15623760.0
274.045502	15096980.0
392.727112	2096742.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116233
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116233
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116233
SCANS=2121
56.049599	2074056.0
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143.339096	231697.59375
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170.852097	285129.90625
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171.438599	184878.203125
171.774094	73916.523438
172.152695	102513.398438
173.922699	55350.390625
198.0383	105803.5
202.078705	780.090027
206.097198	155532.0
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213.034805	231763.5
214.042603	2815248.0
224.052307	60218.449219
233.006607	303762.5
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240.058807	106820.5
241.065903	217284.0
246.014893	3132053.0
260.0289	46046.421875
274.046112	447394.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116235
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116235
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116235
SCANS=2122
55.042301	51282.351562
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69.9795	55635.550781
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274.045807	396584.8125
396.054993	44961.769531
401.046906	49930.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116236
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116236
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116236
SCANS=2123
56.0495	2046731.0
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68.0494	121860.101562
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246.014206	3171230.0
274.045685	386333.1875
276.306305	48496.828125
320.24881	46308.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116238
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116238
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116238
SCANS=2124
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274.046509	314177.3125
303.404785	31337.289062
310.034912	40167.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116240
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116240
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116240
SCANS=2125
56.0494	1931843.0
57.057201	131647.40625
58.064999	1434774.0
68.049301	115378.796875
69.057198	73142.09375
70.064903	25321970.0
71.0728	155997.59375
72.044197	303029.40625
72.080597	581908.625
74.059898	455415.3125
82.064903	663366.0
83.060303	186850.296875
84.080597	2830528.0
85.075897	44962.53125
85.088501	43068.878906
86.059799	459723.8125
86.096199	1705783.0
87.067703	62931.800781
88.0755	454895.6875
94.065002	48694.179688
96.0802	81540.8125
97.075798	1791313.0
98.083603	17471680.0
98.096001	4026528.0
99.091499	409477.1875
99.103996	143826.796875
100.075401	27514290.0
100.111801	589920.375
102.091103	126630.703125
106.065002	153023.796875
110.084099	45036.300781
111.091904	43727.589844
112.075401	123877.398438
112.099197	635961.3125
113.107002	3469941.0
114.090698	57023.878906
114.114998	72473.703125
115.086098	93527.8125
117.069801	256249.59375
125.107002	401071.0
126.114998	840015.625
127.086899	81286.078125
128.094299	3016737.0
129.101303	77534.34375
130.011902	45865.109375
131.117599	133308.5
141.102005	296565.6875
141.138397	1488926.0
142.6492	58486.570312
143.117599	54483272.0
143.360794	57127.890625
143.588593	75435.148438
144.121002	134040.796875
157.132706	51585.660156
170.535294	59538.421875
170.841293	54751.96875
171.148895	43002780.0
171.764297	75470.0
172.152695	80902.359375
198.037704	72401.023438
206.096207	213118.296875
210.036499	113370.101562
211.044907	874592.3125
213.033905	229128.90625
214.041794	2727979.0
224.051407	58372.128906
233.005798	362656.6875
238.068405	174931.90625
239.076202	1758450.0
240.056305	118548.398438
241.064407	173821.59375
246.013794	3086191.0
274.045593	324252.3125
357.017609	46644.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116242
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116242
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116242
SCANS=2126
107.517998	26302.890625
113.107002	99167.632812
126.114998	220542.796875
128.094299	739069.6875
131.117706	100822.101562
141.103104	42306.949219
141.139206	44478.769531
142.651703	38219.019531
142.889801	55720.390625
142.901993	31190.460938
143.117706	24276850.0
143.341705	37667.980469
143.355103	50799.289062
143.585693	41075.769531
143.597595	35594.738281
170.524002	124119.101562
170.542603	164737.796875
170.8181	87287.382812
170.849304	324971.59375
170.868195	103032.203125
170.887695	60975.589844
170.905594	78961.539062
171.1492	116069104.0
171.350403	38934.398438
171.401596	104778.398438
171.420807	109686.796875
171.439499	102540.898438
171.459503	160023.703125
171.474396	135689.0
171.490997	43181.089844
171.759094	116629.796875
171.778198	140451.09375
172.152496	94968.257812
181.089005	34534.121094
211.045303	51201.421875
214.042099	199423.40625
232.683594	35314.039062
232.706604	59788.210938
233.007706	74229.21875
238.069	242689.203125
239.076599	4103413.0
241.065598	306013.0
246.014206	4916407.0
260.030609	107275.203125
274.045807	4558805.0
317.089905	90549.546875
333.098999	62819.988281
343.188293	40593.480469
404.15741	3957380.0
405.159698	177241.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116243
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116243
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116243
SCANS=2127
113.107399	100245.203125
125.107697	62207.070312
126.107498	25896.75
126.114899	258628.703125
128.085403	57196.039062
128.094193	939988.6875
131.117599	64465.058594
133.382507	42699.628906
141.102997	58698.28125
141.139206	66725.53125
142.889496	87273.078125
143.117599	27595230.0
143.341797	74011.492188
170.5298	89271.046875
170.785095	40651.738281
170.824295	48294.460938
170.849106	352764.0
170.865906	116371.296875
170.878998	134798.796875
170.896805	89444.132812
170.921204	38606.359375
171.149094	132032704.0
171.390701	60519.171875
171.4104	89646.1875
171.426697	101147.5
171.440903	304155.8125
171.467804	97896.453125
171.506897	56201.03125
171.757797	44066.628906
171.773804	115515.296875
172.152695	78401.34375
181.172394	52466.75
188.8255	44128.71875
214.042099	209607.296875
232.783096	95407.992188
233.007599	51417.210938
238.069	278200.3125
239.076508	4680776.0
241.065506	352913.1875
246.014099	5560052.0
260.030701	101395.5
274.045685	5198076.0
317.089111	78124.867188
322.37149	49491.78125
333.100189	92870.421875
353.093109	48608.949219
404.157104	6350519.0
405.159607	223673.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116245
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116245
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116245
SCANS=2128
113.107399	84235.273438
125.107903	45201.25
126.114899	209189.5
128.094101	875746.8125
129.524307	37380.488281
131.116394	83954.78125
141.102707	70259.742188
141.138794	35028.621094
143.117599	26054020.0
170.527206	100449.296875
170.793503	39577.578125
170.849594	77803.992188
170.862305	74366.359375
171.149002	128405904.0
171.456894	50370.230469
171.466599	64607.261719
171.477905	79048.34375
171.758194	54073.691406
171.774902	120964.398438
172.152206	66536.140625
173.513504	45947.589844
181.124298	56980.359375
202.059402	251.25
211.044998	67109.367188
214.041794	222461.5
232.716995	91075.882812
232.745193	74812.976562
233.007294	62831.0
238.068893	271163.59375
239.076401	4310278.0
241.065399	346264.3125
246.014008	5109482.0
260.031311	112432.0
274.045502	4867410.0
317.088501	116650.203125
333.099701	82520.289062
404.156891	4861761.0
405.160309	135620.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116247
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116247
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116247
SCANS=2129
106.408501	36193.21875
113.107498	84121.101562
125.108299	41460.730469
126.114998	189701.90625
126.123497	36687.019531
126.159897	41330.890625
128.094193	922899.875
131.117096	111450.101562
141.139404	46645.328125
142.651199	42923.300781
143.117599	25891470.0
170.524597	119957.601562
170.542694	172142.703125
170.834396	69130.132812
170.845795	137498.5
170.859604	115261.0
170.871902	62732.488281
171.149094	124577904.0
171.468994	92937.828125
171.486893	47769.910156
171.759796	118489.5
171.777893	136238.296875
172.152298	75975.0
173.517899	56330.980469
186.924103	47413.699219
214.042206	209636.796875
232.842896	57327.941406
232.868195	54090.738281
238.069199	242320.296875
239.076508	4346154.0
241.065201	381762.5
246.014099	5145848.0
260.029694	138361.09375
274.045593	4781433.0
317.089386	115991.898438
333.102386	44620.558594
359.122314	59305.78125
404.157104	8171118.0
405.160187	224575.0
414.26709	55415.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116248
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Perphenazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116248
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116248
SCANS=2130
107.941002	28586.599609
113.107201	77958.101562
126.115097	213323.09375
128.085693	55099.730469
128.094101	790393.875
131.117798	63901.820312
141.103104	53222.179688
142.876205	34811.328125
142.892395	73912.421875
143.117493	23854110.0
143.354797	95090.101562
170.5392	106538.796875
170.794098	70771.15625
170.828506	248108.796875
170.853195	386262.1875
170.877594	56318.960938
170.898102	109163.203125
171.148895	111648304.0
171.361801	40365.109375
171.411301	143268.40625
171.416504	152837.296875
171.457504	529289.6875
171.495407	87267.867188
171.761993	93260.617188
172.153305	69424.273438
181.350906	42157.738281
211.045303	62408.570312
214.041901	148008.40625
233.007706	61402.050781
238.068604	224244.203125
239.076294	3603595.0
241.065308	362522.09375
246.013901	4977202.0
248.033096	82358.84375
260.03009	162817.796875
274.045502	4359185.0
317.088989	60581.820312
367.787811	52045.988281
404.156891	11017330.0
405.159912	509773.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116250
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116250
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116250
SCANS=2131
57.070099	355119.40625
58.6488	288365.59375
68.385803	327722.3125
79.575203	313822.09375
80.049301	516050.3125
83.199303	252692.0
84.080803	439146.09375
86.526199	265277.5
98.060097	433684.8125
105.0448	450312.40625
113.406197	345831.3125
115.054497	442580.0
129.044907	452437.40625
140.049393	1609910.0
152.061798	1295772.0
153.069794	7008901.0
163.054001	1109882.0
165.070099	1580903.0
166.065399	658293.875
167.072693	1250987.0
167.086304	376896.8125
169.064301	405478.09375
173.498596	1026826.0
178.077805	7437305.0
179.073105	1725135.0
179.087799	613798.875
180.080704	26070730.0
180.1091	776945.375
181.064804	499876.40625
182.039993	301577.6875
190.065201	19015920.0
191.072403	2798769.0
192.068207	5489553.0
193.071594	412328.0
193.089096	1098067.0
194.096497	4444073.0
195.081604	364295.1875
196.075699	1476631.0
205.076096	3877994.0
206.084	12918280.0
207.091797	55118488.0
208.075699	7128622.0
208.097	1013453.0
209.107498	2683383.0
210.091507	6303958.0
235.097595	32825630.0
236.101395	705380.875
267.124512	1743592.0
291.149811	36226512.0
292.154907	772912.0
306.171997	14472990.0
352.177612	5224345.0
362.223602	7827610.0
408.227905	1248573.0
418.225006	3668794.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116252
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116252
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116252
SCANS=2132
56.752701	324185.90625
57.069901	544479.875
85.894402	394644.8125
98.059898	504586.0
100.123199	324003.0
115.054298	776553.5
127.8564	359239.6875
129.044403	378672.3125
140.049194	1391658.0
152.061707	1316626.0
153.069504	7373953.0
163.053894	1360704.0
164.976395	352130.90625
165.069595	2472222.0
166.064697	512842.6875
167.073898	669699.375
167.087097	418491.6875
169.065399	464681.09375
173.499405	924377.6875
178.077606	7454060.0
179.072495	1197365.0
179.086197	1020915.0
180.080505	27193730.0
181.064102	582237.875
181.083298	407420.3125
190.064896	19820460.0
191.072403	3447566.0
191.764297	337372.5
192.067993	5713731.0
193.088593	1268624.0
194.0961	5062175.0
196.075394	952010.3125
205.076004	4465759.0
206.083801	13200470.0
207.091507	55050960.0
207.126694	1443523.0
208.057007	577008.375
208.0755	7811617.0
208.096405	818689.375
209.106903	2054303.0
210.091095	6637666.0
235.097198	33801520.0
236.102493	480429.8125
248.0952	431601.6875
267.124298	1982678.0
291.149414	37968760.0
292.152893	698099.3125
306.1716	15592910.0
321.549408	365401.5
352.177307	6012392.0
362.223206	8685955.0
408.2276	925666.125
418.172913	419672.59375
418.224091	3888056.0
436.23819	498175.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116253
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116253
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116253
SCANS=2133
51.576302	332489.5
57.085701	353201.3125
77.861801	390552.0
84.080498	440166.5
115.054298	410209.09375
122.7649	356267.1875
140.048706	1377706.0
141.069305	482265.59375
152.061798	1163090.0
153.069595	7956253.0
163.054001	1283501.0
165.069595	2351149.0
166.064804	812040.375
167.072998	1075914.0
174.788696	428244.09375
178.077698	7748872.0
179.072601	1535730.0
180.080597	26944350.0
181.065201	744096.8125
190.065002	20480030.0
191.072006	3184299.0
192.0681	5499776.0
193.088303	1897499.0
194.0961	4391802.0
195.080597	390729.09375
196.075394	1170512.0
198.983994	515031.09375
202.569305	402693.59375
205.076004	4493012.0
206.083801	13201290.0
206.120193	495489.90625
206.152496	359017.0
207.091599	51325140.0
208.075394	7266645.0
208.0961	1203242.0
209.1073	2096512.0
210.091003	6422904.0
235.097305	30750670.0
267.124207	1744230.0
291.149414	34760140.0
292.154205	692251.0
306.1716	14213080.0
352.177399	5879377.0
356.937897	414719.6875
362.223511	7405554.0
408.229797	1264577.0
418.224701	3569728.0
436.230499	467739.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116255
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116255
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116255
SCANS=2134
57.069801	315653.09375
72.515198	294651.1875
82.1549	266530.5
89.399696	275775.40625
107.571503	289181.59375
115.053802	584077.375
140.049194	816982.8125
152.061905	1049500.0
153.069595	6068107.0
163.054092	1029802.0
165.069504	2217779.0
166.064407	429273.1875
167.074402	619193.8125
173.499893	375141.8125
178.077606	5401392.0
179.073105	849124.625
179.087402	575426.625
180.080597	20768220.0
181.064194	422206.40625
190.065002	15973980.0
191.072403	2300024.0
192.0681	4694807.0
193.088196	1055633.0
194.096298	3854736.0
195.080597	537828.5
196.075607	1042937.0
205.057999	325684.1875
205.076096	3037233.0
206.083893	10794960.0
207.091705	47032672.0
208.0755	5929187.0
208.096802	784481.8125
209.107193	2248488.0
210.091202	5736546.0
235.097397	27835050.0
236.100006	339832.09375
267.124207	1384400.0
291.149506	29035460.0
292.154694	624456.625
306.171692	11670360.0
352.177399	5055425.0
362.223511	5489713.0
408.228394	1191430.0
414.234009	293602.3125
418.224701	3121210.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116257
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116257
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116257
SCANS=2135
50.935299	313176.59375
61.527699	276567.40625
71.609001	272378.6875
84.080803	523289.6875
97.8899	254934.90625
126.838303	309745.09375
140.049698	748823.375
152.062698	690430.375
153.069595	4367315.0
163.054794	780043.6875
165.069595	1771134.0
166.064606	393744.09375
167.072998	450682.09375
167.086807	460881.0
178.077606	4103192.0
179.072495	895475.0
179.086594	771712.6875
180.080597	16205440.0
181.063797	384972.09375
190.065094	11152040.0
191.072601	1692067.0
192.067993	3711151.0
193.088394	1185912.0
194.096207	2596841.0
195.080093	375456.59375
196.076004	649056.1875
205.075897	3065909.0
206.083801	8522520.0
207.091599	34425800.0
208.075607	4543274.0
208.096893	451194.3125
209.078598	358478.8125
209.106903	1318504.0
210.0914	4089312.0
235.097305	21921790.0
267.123901	1086125.0
291.149414	24009730.0
292.155212	580405.3125
302.952789	278527.0
306.171692	9869013.0
334.856689	349669.40625
352.140503	326694.40625
352.177795	3838124.0
362.223389	5060993.0
408.229095	775554.375
418.225006	2663575.0
436.235413	317064.5
439.677704	318519.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116258
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116258
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116258
SCANS=2136
120.059998	622918.875
129.464996	753843.8125
133.064804	744174.1875
146.192993	936503.875
173.498901	3813067.0
178.080505	1229582.0
180.080994	2207587.0
190.065201	3297066.0
207.0923	10954520.0
235.098206	61353112.0
236.102097	1563752.0
267.124786	2645849.0
291.150208	17180770.0
306.171997	111997504.0
307.174896	4040850.0
352.177795	24329400.0
362.224091	73470896.0
363.226898	5180321.0
395.788605	972204.875
408.229614	227178000.0
409.232697	9037770.0
418.225311	476025792.0
419.228485	23029760.0
441.187408	1045504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116260
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116260
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116260
SCANS=2137
116.716599	781113.875
146.186096	928752.3125
146.222794	1341914.0
146.236893	974227.375
146.261703	888056.8125
153.519196	1007672.0
153.541306	923588.625
173.477005	10536420.0
181.673996	931087.125
190.065399	2895275.0
207.092194	7891902.0
235.098099	51603380.0
236.102798	1679008.0
267.125	2297784.0
291.149994	17958230.0
299.759796	1126185.0
306.172089	98339056.0
307.178589	1677343.0
347.380493	1143131.0
352.177887	19504260.0
362.224091	61101872.0
363.227295	4286756.0
400.040802	1418976.0
400.962891	1287997.0
408.229706	188457904.0
409.231415	7916504.0
418.225403	403311808.0
419.228607	18063750.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116262
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116262
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116262
SCANS=2138
136.435196	857868.8125
145.061401	799684.0
158.413498	922940.5
162.729294	1065872.0
173.496597	5341911.0
179.368103	1074099.0
190.065704	2357135.0
207.092194	8960916.0
235.098099	50801780.0
267.125214	3441780.0
291.1203	1133836.0
291.149994	14573140.0
305.3302	1256083.0
306.171906	102280400.0
307.176514	3107252.0
352.177399	22207890.0
362.223907	66251248.0
363.228302	2606404.0
408.229401	212111200.0
409.23291	5319259.0
418.225189	424383008.0
419.228302	11871110.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116264
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116264
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116264
SCANS=2139
123.187103	785360.1875
146.203003	926854.6875
150.795197	1026498.0
190.067001	1482301.0
207.0923	6628165.0
235.098099	39393500.0
267.126007	2254083.0
291.149811	10253150.0
306.172089	76272440.0
307.1745	3674550.0
352.17749	13751650.0
353.18161	1713352.0
362.224091	47814648.0
363.226105	4743995.0
408.229614	150848608.0
409.232208	6773406.0
418.225311	312146688.0
419.22821	17437990.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116265
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116265
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116265
SCANS=2140
133.188507	613515.0
166.467102	651302.8125
191.952194	639049.3125
205.335495	749414.0
207.092194	3261916.0
220.9319	744103.375
235.098206	17122410.0
250.416	734139.875
255.884995	792672.3125
291.150299	6137655.0
306.172089	37748820.0
307.175598	1626965.0
352.177704	5587979.0
362.224213	23581340.0
363.228302	1688693.0
408.229797	69345216.0
409.231812	3583780.0
418.225586	144338704.0
419.228699	8769344.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116267
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116267
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116267
SCANS=2141
54.920898	487042.3125
55.054199	1087870.0
57.069801	1066296.0
67.041496	502560.0
71.281097	531042.125
79.054398	563204.5
80.049202	1326801.0
84.080597	997226.375
95.048897	768060.625
98.060097	545009.625
115.054604	948493.0
129.0448	518991.8125
140.049194	2787886.0
144.287003	440816.8125
145.834503	458446.90625
152.0625	1458533.0
153.069794	11290750.0
163.054092	1545971.0
165.069901	3323792.0
166.064697	609551.125
167.072296	1161527.0
167.086197	831057.125
178.077606	8214386.0
179.072403	1964756.0
179.086197	1394552.0
180.080704	35362100.0
180.404602	593207.5
190.065201	20540900.0
191.072998	3903315.0
192.068207	6031044.0
193.088699	1704694.0
194.096497	4835298.0
195.0811	554430.875
196.076202	1971969.0
200.003998	485048.1875
205.076508	3774667.0
206.084106	11296950.0
206.705002	1023747.0
207.091904	57223368.0
207.491196	761290.5
208.075806	6846510.0
209.106796	2112158.0
210.091507	6871555.0
235.097595	22250530.0
291.149689	12727690.0
306.171814	2927182.0
362.223297	776261.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116268
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116268
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116268
SCANS=2142
55.053902	768178.125
57.069801	879596.375
57.928001	403198.09375
58.616001	408341.6875
80.0494	1077668.0
83.428101	388011.6875
84.080299	1546100.0
85.536201	407176.1875
96.090897	396949.59375
98.0597	791157.125
104.657303	452246.3125
114.333702	413995.40625
115.054298	937634.875
140.049103	1931768.0
152.061905	1021350.0
153.069794	10348770.0
163.054001	1629683.0
165.070007	2444359.0
167.072495	927552.6875
178.077606	7972158.0
179.072403	1692158.0
179.087097	962610.6875
180.080704	29593350.0
181.063293	938472.8125
190.045197	957371.1875
190.065094	19990750.0
191.072693	2787745.0
192.068207	5325259.0
192.8909	428374.40625
193.088593	1609584.0
194.096603	6125148.0
196.075699	1347325.0
205.076294	3030476.0
206.084106	10402470.0
206.699905	645455.125
207.091797	62765992.0
208.075699	7238675.0
208.096695	790434.875
209.1073	1880594.0
210.091293	7378813.0
235.097595	30183010.0
291.112	891607.3125
291.149597	17101730.0
306.171692	6153812.0
352.177704	1212891.0
362.224304	1714877.0
412.264893	429704.6875
416.605194	556060.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116270
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116270
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116270
SCANS=2143
55.054298	1121016.0
57.069901	750378.125
65.244003	598130.0
71.365402	868878.0
80.0494	1486229.0
84.080399	1918903.0
96.850998	582374.875
98.060204	1003175.0
115.053902	1599332.0
129.0448	674457.375
140.049194	3066105.0
151.968994	649176.125
152.062103	2846194.0
153.069794	16191770.0
163.054504	3028928.0
165.069595	4011234.0
166.064896	1140780.0
166.078598	793242.3125
167.072296	1694642.0
171.670197	685421.625
178.077698	10038300.0
179.072693	2655721.0
179.087296	1490273.0
179.765396	1023239.0
180.080597	45334208.0
181.063202	971212.625
190.065094	30218590.0
191.072906	4025609.0
192.068298	6611844.0
193.088196	2368273.0
194.096695	8059043.0
196.0755	2266445.0
205.076202	6211534.0
206.084	14064890.0
206.701599	1013007.0
207.091904	75904736.0
208.075699	7315211.0
209.1073	3468248.0
210.091507	8712826.0
216.989395	830234.3125
235.097504	28503050.0
291.149597	15973880.0
306.172302	4906916.0
307.553711	630308.125
352.1745	710591.375
362.229004	761120.3125
398.974304	636415.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116272
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116272
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116272
SCANS=2144
57.07	495000.09375
67.041496	663018.375
80.049301	936521.125
84.080498	1605027.0
127.507401	474198.0
136.049896	489413.8125
137.442505	499709.6875
140.048996	2031244.0
152.061798	1465496.0
153.069794	10234630.0
163.054199	2088948.0
165.069901	3286944.0
165.456299	507034.6875
166.064102	555219.625
167.072006	1203932.0
178.063293	636213.8125
178.077606	8438246.0
179.072403	1963291.0
179.085907	1631120.0
180.080597	31395280.0
181.063995	681607.375
190.065002	18906870.0
191.0728	3624218.0
192.0681	5080845.0
193.088593	1868622.0
194.096207	5591385.0
195.079697	617512.8125
196.075394	1576550.0
198.359802	547659.3125
205.075607	2883425.0
206.084	11460460.0
207.091705	56938840.0
208.075607	5998805.0
209.107605	2187391.0
210.091293	6505759.0
235.097397	25118360.0
291.149414	14135920.0
291.184906	982098.0
306.171814	4285074.0
362.222107	707913.1875
416.639191	675223.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116274
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116274
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116274
SCANS=2145
55.0541	456852.59375
56.083099	528759.875
57.069698	683620.375
63.839401	503097.0
80.0494	642171.375
84.080597	1206419.0
97.432602	483200.8125
98.059303	515584.90625
105.044403	674860.625
115.054199	684865.1875
140.049393	1581761.0
152.062302	835329.625
153.069794	7517899.0
163.054199	1267997.0
165.069595	1426042.0
166.064804	872849.125
167.072296	1183944.0
178.063507	814152.8125
178.077805	6359697.0
179.071503	1078374.0
179.0867	1075798.0
180.080704	23147290.0
181.063202	691843.3125
190.065094	14960220.0
191.072998	1866433.0
192.068405	3803408.0
193.088394	1214626.0
194.096405	4773173.0
196.074905	726706.0
197.7565	510142.09375
205.075806	2178200.0
206.083801	7914079.0
207.091797	40687660.0
207.487106	638819.625
208.075897	4389326.0
209.107605	1684940.0
210.0914	5167601.0
235.097595	17708910.0
260.669006	463152.3125
291.149689	11901150.0
306.171509	3401736.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116275
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116275
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116275
SCANS=2146
117.5504	356196.09375
141.419907	323875.6875
144.457397	307472.40625
173.496307	608686.375
177.161499	334726.3125
180.080704	651176.125
190.065903	812280.5
207.091797	4022925.0
235.098099	23379480.0
263.944214	401377.90625
291.149811	6225566.0
300.280609	361057.8125
306.171906	46294340.0
306.882812	508719.6875
352.177704	10403910.0
362.223694	28985070.0
407.166412	843842.125
408.229401	90079776.0
409.326599	955804.375
417.126312	1617952.0
418.225189	183075200.0
419.226105	1419734.0
419.364807	1873851.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116277
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116277
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116277
SCANS=2147
125.978996	435418.0
150.530502	472744.8125
180.081604	817602.375
190.064697	928288.625
207.092102	4297000.0
211.231995	584658.125
230.805099	557147.8125
235.098099	29064220.0
291.149994	7948725.0
306.171906	56392140.0
352.178192	10485380.0
362.223602	31998150.0
362.276886	857808.625
408.229401	112193504.0
418.225189	219823392.0
419.225708	1968766.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116279
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116279
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116279
SCANS=2148
119.5131	454019.1875
132.721497	482939.8125
139.665894	459748.0
139.952805	616180.8125
207.092102	2989710.0
235.097794	17379310.0
291.149506	3848568.0
306.171509	34275240.0
352.177307	7709248.0
362.223114	20346590.0
401.630707	575277.375
408.228607	72963608.0
418.224213	141768992.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116281
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116281
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116281
SCANS=2149
120.973297	526072.125
130.386093	540728.125
154.075104	583459.5
173.518402	1151423.0
207.092102	1462092.0
235.0979	13797930.0
291.149414	2838910.0
306.171814	28060030.0
352.177094	4238007.0
362.223511	16299780.0
408.229309	54299272.0
417.108398	908913.3125
418.225006	116684000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116282
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Valsartan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116282
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116282
SCANS=2150
136.841202	299239.1875
144.808899	396330.59375
207.090897	490898.8125
215.594604	507062.59375
235.097794	6191613.0
239.978699	380798.3125
267.306702	446041.0
280.395996	485059.1875
291.149109	1390628.0
306.132111	663084.3125
306.171814	12960600.0
312.161987	439026.09375
352.177887	2537779.0
357.997894	461305.0
362.223297	7170006.0
408.229004	23694050.0
416.770386	426950.59375
418.224701	50171552.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116284
PEPMASS=446.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glipizide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116284
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116284
SCANS=2151
55.054001	897141.8125
57.372002	237095.59375
66.033501	810553.3125
83.085197	1755482.0
91.054703	351654.0
93.0457	414503.09375
95.048698	1028497.0
100.111603	13385420.0
100.119797	837930.0
102.045799	353818.09375
103.053802	10043260.0
103.062302	577307.0
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111.054901	13726050.0
111.064201	712223.3125
117.168098	249769.703125
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120.055397	4828200.0
120.080299	341137.5
121.0644	5116214.0
131.059998	20163640.0
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139.020905	1386761.0
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142.808304	274906.6875
148.021301	2280011.0
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150.065903	7561170.0
155.0159	230960.90625
166.031693	2060845.0
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173.474503	984101.8125
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198.034302	372107.5
207.079803	414185.8125
210.021606	738468.5
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256.10791	3056493.0
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286.064697	17028950.0
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304.075409	7467071.0
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321.101898	55743928.0
322.102112	1905810.0
347.081207	15092310.0
348.085602	577777.125
424.586792	256026.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116285
PEPMASS=446.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glipizide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116285
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116285
SCANS=2152
55.054001	805369.3125
66.033699	645230.375
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77.0392	485648.8125
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111.055	15376330.0
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195.092407	362284.3125
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256.108002	2830458.0
258.070312	1082072.0
259.371002	319431.8125
286.064606	17206890.0
287.070099	740189.1875
304.075409	8003770.0
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321.10199	54526448.0
322.099915	1730056.0
347.08139	14332150.0
348.085602	569876.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116287
PEPMASS=446.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glipizide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116287
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116287
SCANS=2153
55.054199	635155.125
66.0336	640861.625
81.598999	390832.09375
83.085098	1771165.0
95.048798	1545439.0
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100.111702	11511850.0
103.053902	8818040.0
104.062599	438520.5
105.044601	958440.875
107.048798	1230724.0
111.055	12925820.0
111.064201	859953.3125
119.048798	1652209.0
119.072899	810883.125
120.055397	3453098.0
120.080597	394664.59375
121.0644	4102823.0
121.316299	391045.5
124.014801	419033.1875
131.059998	18248750.0
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139.020706	1149179.0
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150.065903	5610946.0
166.031998	1767628.0
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211.086304	1199896.0
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238.097198	1309409.0
240.113297	2958866.0
256.108002	2712792.0
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286.030914	507712.0
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304.075409	6081665.0
321.10199	56088180.0
322.087189	1419658.0
347.081207	15650230.0
348.084686	512232.5
408.855103	438740.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116289
PEPMASS=446.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glipizide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116289
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116289
SCANS=2154
50.536598	278066.5
55.054298	639171.875
60.145802	326045.09375
66.033997	624950.375
77.970596	310267.0
83.085098	1593457.0
86.6325	312921.6875
95.048798	1219019.0
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100.111702	11341670.0
100.119797	854924.8125
103.053902	9293326.0
105.044296	1058096.0
105.052002	353239.1875
107.048798	1072689.0
111.055	11908100.0
111.0644	414063.40625
119.048897	970738.6875
119.072998	713192.8125
120.055496	3140132.0
120.080902	455156.90625
121.064499	4964574.0
131.060104	18429500.0
139.020798	1040695.0
139.050003	7085619.0
148.021301	2090007.0
149.005402	788788.1875
150.065994	6631259.0
166.031998	1705800.0
167.016098	25341830.0
183.091599	1092304.0
184.042694	1262323.0
210.023193	600453.6875
211.086395	881389.375
222.102707	2646427.0
238.097504	1349272.0
240.113007	2018852.0
256.108185	2349804.0
258.069397	1046969.0
286.064911	13168060.0
287.071991	403692.59375
304.075409	5771595.0
321.102112	51669272.0
322.104401	1631710.0
347.081512	14353150.0
348.083405	900172.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116291
PEPMASS=446.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glipizide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116291
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116291
SCANS=2155
50.015499	24698.679688
51.023201	30493.189453
52.018002	77371.820312
55.054001	235227.5
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66.033501	237244.09375
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77.038597	103282.601562
79.980202	17847.050781
83.085098	748533.875
83.0914	64422.820312
91.053802	145645.796875
93.0457	96998.6875
93.069603	47972.78125
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95.048698	571039.875
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100.111603	4964317.0
100.119797	322977.5
100.123299	181416.0
101.115097	73281.679688
102.046097	72409.398438
103.053902	4166394.0
103.062401	246515.296875
103.065903	148018.296875
104.050003	18068.550781
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104.0616	177179.296875
105.044296	369438.90625
105.052902	24279.890625
105.069702	51084.960938
107.048698	560902.3125
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111.054901	5324367.0
111.064499	284816.59375
111.068199	191151.203125
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118.040901	93529.679688
118.064796	51257.320312
119.048698	578578.875
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120.055298	1534826.0
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120.070602	48573.320312
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121.040802	48531.078125
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121.079597	83788.382812
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125.070702	37995.679688
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138.065994	59835.308594
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139.068604	99728.78125
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150.065903	2684005.0
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192.065308	54993.390625
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196.098602	17625.800781
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207.078705	53561.878906
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210.021805	267588.0
210.102295	20388.929688
211.086502	421776.1875
212.091797	18527.439453
220.087906	39506.160156
221.0952	42911.558594
222.102493	1121866.0
223.086304	80787.648438
223.107803	35442.800781
224.091599	289828.09375
238.097397	472276.8125
239.104599	23922.009766
240.113205	854622.125
241.117401	41726.941406
255.099899	83555.867188
256.108002	969140.875
257.059692	15475.070312
257.111389	36173.449219
258.069794	413077.3125
268.053802	70760.132812
286.064697	5157051.0
287.067505	190458.90625
303.091797	67167.90625
304.075287	2281847.0
305.078613	76571.5625
321.101807	17307530.0
322.100098	484346.40625
322.158295	23960.009766
322.170013	21344.849609
323.087189	21262.910156
347.081207	5030937.0
348.084198	209418.703125
356.453613	15126.919922
446.186493	54500.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116293
PEPMASS=446.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glipizide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116293
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116293
SCANS=2156
121.042099	411434.1875
167.018997	698103.125
173.474197	635310.875
198.915695	282708.90625
253.724899	381715.5
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322.105011	14230520.0
328.473206	331793.40625
347.081696	64084688.0
348.084991	2727806.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116294
PEPMASS=446.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glipizide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116294
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116294
SCANS=2157
173.472198	1583844.0
189.170395	505783.90625
198.763794	571316.1875
235.957199	618614.3125
321.1026	479612096.0
322.105286	15392140.0
347.081909	76100016.0
347.184387	720861.375
348.084106	3097838.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116296
PEPMASS=446.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glipizide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116296
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116296
SCANS=2158
118.290398	605882.5
146.180603	695133.625
146.195908	1094752.0
146.223007	1138142.0
173.472702	2273215.0
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340.380707	916300.125
347.081909	85107288.0
347.156708	2203674.0
348.084686	3640640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116298
PEPMASS=446.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glipizide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116298
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116298
SCANS=2159
136.037399	770479.375
190.789597	998755.8125
198.351196	965170.625
246.953796	1008369.0
248.436493	1086644.0
321.102692	487475008.0
322.105286	26420650.0
347.082001	77433856.0
347.157288	1973959.0
348.084106	5208244.0
418.479889	1284502.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116299
PEPMASS=446.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glipizide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116299
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116299
SCANS=2160
121.042603	209521.296875
126.893097	36729.859375
128.202499	32548.199219
139.003998	37807.75
150.068695	81629.960938
150.667206	83075.476562
167.019608	255367.203125
173.477707	54906.390625
211.358307	53229.589844
224.091995	210736.90625
241.1241	77197.40625
286.064606	297417.6875
304.075806	660054.0
305.08139	66716.75
321.102509	200120192.0
322.104614	7472587.0
347.081696	34698760.0
348.084595	1326723.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116301
PEPMASS=446.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glipizide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116301
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116301
SCANS=2161
50.015301	18418.759766
51.022999	64007.5
52.018101	202092.0
53.002201	17577.529297
53.038601	16963.880859
55.017799	14227.709961
55.0541	863807.3125
56.049599	9617.320312
63.022999	10436.469727
65.038597	15845.469727
66.0336	625152.3125
67.054199	9134.049805
68.049301	14532.429688
77.038399	584503.1875
78.046097	20056.509766
79.053902	9620.759766
79.378799	8930.719727
79.980003	24548.240234
83.085297	1854503.0
89.964104	24815.240234
91.054001	375417.0
92.061699	44006.410156
93.037903	17945.240234
93.044601	312747.6875
93.069603	285736.40625
94.0522	114640.5
94.0644	15289.280273
95.048798	934124.5
95.060097	193883.09375
99.832901	9598.320312
100.111801	10872530.0
101.115799	11999.950195
102.046204	168299.296875
103.053902	14804180.0
104.049004	40580.761719
104.061798	441019.90625
105.044502	406815.6875
105.069603	123709.898438
106.065002	12709.69043
107.048897	1338460.0
109.010399	51043.429688
111.026199	136116.90625
111.055	10412210.0
111.382301	9393.089844
113.059097	29326.630859
115.053802	16979.140625
117.057198	36027.960938
118.041	154612.203125
118.050301	18219.460938
118.064796	117136.296875
119.049004	1132100.0
119.072701	601369.875
120.055603	2894697.0
120.080498	386289.3125
121.010498	28102.349609
121.039398	459429.40625
121.064499	4630923.0
122.068298	11000.75
123.0261	11700.349609
123.055298	11786.990234
125.070198	15610.339844
128.049301	30220.759766
129.069901	11710.209961
130.065201	10780.0
131.060104	7794358.0
132.057205	54825.640625
132.0811	14421.040039
134.059692	57335.871094
134.071198	56420.699219
135.067596	28736.259766
137.058701	26472.039062
138.013504	23705.150391
138.065994	82661.898438
139.020996	837457.6875
139.049896	4800595.0
140.055405	16592.220703
141.054596	14902.820312
144.080399	147776.703125
146.059998	27358.25
148.021301	1296485.0
149.005402	700134.125
149.058197	98848.03125
150.065903	3940058.0
151.072006	12044.730469
155.015793	131039.5
166.031906	863745.125
167.015793	11160750.0
168.019104	24421.519531
169.006805	25437.699219
170.097	12021.830078
180.067596	21830.509766
181.0755	23228.130859
182.083496	48251.109375
183.0914	424425.5
184.017593	49165.929688
184.042404	453588.40625
184.099197	49793.429688
185.026306	97116.289062
195.091705	85186.773438
196.098999	9531.179688
197.107193	58398.480469
198.033005	65003.609375
202.053696	285.299988
202.077698	375.850006
207.078903	49172.730469
209.094604	49956.878906
210.021698	211994.09375
210.103195	20055.400391
211.086395	313817.5
211.109406	19016.929688
213.103195	14341.320312
220.087006	23879.669922
221.094894	24790.689453
222.102295	716474.375
223.086502	40645.351562
238.097198	279776.59375
240.1129	469442.6875
242.130203	12379.349609
255.099792	47762.960938
256.10791	505386.3125
258.069214	175606.09375
268.053192	21887.519531
286.064087	1551370.0
303.089691	19328.630859
304.074585	554446.3125
321.100891	2030898.0
322.085907	65223.539062
347.079987	293217.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116303
PEPMASS=446.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glipizide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116303
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116303
SCANS=2162
52.018002	820896.6875
55.053902	3129094.0
63.978401	720884.8125
66.033501	1505658.0
77.038101	1292356.0
80.570198	776402.375
83.084999	6592878.0
91.053703	1654089.0
91.382004	787756.3125
93.069702	1060053.0
95.048599	4182862.0
100.111702	40428480.0
103.053902	32572370.0
104.061897	2443538.0
105.044197	1902558.0
105.069801	963124.375
107.048798	5650894.0
111.054901	44695660.0
118.040398	973807.8125
119.048698	4461443.0
119.072502	1615506.0
120.055397	13736590.0
120.080299	1705841.0
121.055099	1542290.0
121.0644	22883300.0
131.059998	57530048.0
139.020706	4285870.0
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144.080795	903570.125
148.021194	7078343.0
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150.065903	21009360.0
166.031906	4418395.0
167.0159	65224728.0
183.091705	1580246.0
184.041702	2349173.0
185.029297	804028.8125
222.102203	3907700.0
226.070602	703852.375
238.095993	1396926.0
240.113205	2741265.0
256.10849	2406283.0
258.070404	1456707.0
286.064911	11250960.0
304.0755	6613237.0
321.102203	15667880.0
321.140594	1347844.0
347.081787	3142376.0
351.756805	732585.125
416.912201	1051061.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116305
PEPMASS=446.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glipizide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116305
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116305
SCANS=2163
55.0541	1145067.0
63.026501	579818.125
66.0336	904498.375
83.085098	3973569.0
91.054001	513555.0
95.048599	2228532.0
100.111702	20823590.0
103.053902	17597670.0
104.061302	858609.5
104.934898	625173.625
105.044502	713000.8125
107.048798	2491014.0
111.054901	23048590.0
119.048698	2377027.0
119.072304	2143496.0
120.055397	6290520.0
120.080597	807692.375
121.0644	12631860.0
131.060104	30960030.0
139.020996	2359770.0
139.038803	973060.0
139.049805	11531520.0
148.021393	2900722.0
149.004898	1926478.0
150.065903	10092080.0
166.031799	1782108.0
167.0159	31363100.0
168.089493	496090.5
168.110596	555519.8125
183.091995	1024414.0
184.043503	765733.875
210.021194	596474.6875
211.087296	918328.3125
222.102203	1907334.0
232.998993	672660.875
240.113495	822466.0
255.430298	573765.1875
256.108093	1536995.0
258.067993	635687.625
286.065002	5670139.0
304.075989	2966345.0
321.102112	7899314.0
347.081512	2172866.0
416.935913	759265.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116306
PEPMASS=446.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glipizide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116306
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116306
SCANS=2164
55.0541	866620.8125
58.419498	462036.8125
67.955002	550845.5
73.153297	458787.09375
83.085098	1752553.0
95.049103	623390.1875
100.111702	11935590.0
103.053802	9352308.0
105.044296	472171.6875
107.048897	1115264.0
111.054802	11480700.0
119.048698	1953053.0
119.072502	705569.875
120.055603	3752832.0
120.080399	502751.40625
121.064301	6122642.0
131.049698	971923.875
131.059998	15927740.0
139.021103	1243068.0
139.041199	438184.5
139.049606	5857705.0
148.021103	1968674.0
149.005096	970900.5
150.065796	5015721.0
166.032104	1618282.0
167.016006	16605890.0
183.091507	523490.0
184.041702	676434.875
211.087006	562589.6875
217.446304	504913.1875
222.104202	703742.625
240.113907	829051.1875
256.109589	761282.875
286.065002	3506868.0
304.076111	2103660.0
321.102112	4841538.0
347.079407	1256874.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116308
PEPMASS=491.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glimepiride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116308
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116308
SCANS=2165
53.731201	232927.296875
55.0541	2017078.0
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78.007599	237305.59375
78.197197	251240.703125
79.054398	402834.6875
81.069603	2554000.0
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93.057602	363176.90625
95.049103	628773.5
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96.044601	402243.90625
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97.052002	612725.875
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103.054001	3047780.0
105.0448	296460.8125
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114.127403	1405300.0
118.064796	1043782.0
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119.049004	444123.8125
121.0644	1775329.0
124.075401	4934660.0
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126.102402	4687214.0
126.107101	3446444.0
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131.060104	6399195.0
151.020706	676384.625
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152.070297	376618.8125
167.016098	7577150.0
170.0811	11057040.0
173.471893	678694.375
174.066101	2321272.0
179.081406	769228.125
181.097	9540554.0
184.042801	582949.375
192.012802	265499.8125
210.021896	690059.125
228.031494	511927.59375
229.065399	351921.3125
246.043106	763122.875
260.059692	405366.8125
271.145905	457602.8125
287.138306	355048.09375
292.101593	553634.125
335.106506	5855635.0
348.096405	292527.5
352.133087	73936408.0
353.135712	1572323.0
378.113403	1850706.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116310
PEPMASS=491.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glimepiride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116310
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116310
SCANS=2166
50.932701	389466.09375
51.306198	280359.8125
55.054001	2025418.0
55.057301	595104.3125
55.337502	378926.0
56.9548	344642.1875
79.054199	479546.6875
81.069603	2258895.0
83.085503	701637.8125
91.054199	357180.6875
93.057503	367825.40625
95.049202	537911.375
96.044502	534257.8125
97.0522	637459.625
97.101196	877735.0
98.059898	1079300.0
98.096199	702661.625
98.427299	361432.5
103.053802	2982677.0
105.044197	403783.40625
108.080597	1977286.0
109.064499	4127307.0
114.127197	1522654.0
118.064903	1420648.0
119.049301	409250.3125
121.0644	1982027.0
124.075401	4777100.0
126.091003	100084200.0
126.102402	4339876.0
126.107101	3306117.0
127.094597	1142026.0
131.060104	6002278.0
151.020706	583277.375
151.086594	668388.8125
152.071396	693444.8125
167.016006	6958938.0
170.080994	11093760.0
173.498001	1258406.0
174.065903	2246229.0
179.082596	765302.8125
181.097	8346955.0
192.590805	368434.59375
210.0224	667317.5
229.064499	433320.0
242.049103	423227.5
246.045807	473864.90625
246.565002	372566.1875
271.143005	391748.1875
287.138885	647643.875
335.106506	5062232.0
352.133087	67182920.0
353.136597	1480850.0
378.111511	1994334.0
453.587402	380798.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116312
PEPMASS=491.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glimepiride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116312
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116312
SCANS=2167
55.054001	2700320.0
70.064903	447688.6875
79.054298	908135.125
81.069504	2693700.0
83.085297	1241467.0
91.0541	490675.3125
95.0495	442088.09375
96.0439	477478.40625
96.080399	381415.8125
97.0522	809993.875
97.1007	1130126.0
98.059799	1129171.0
98.096397	775129.5
103.053802	3371224.0
108.080498	2070753.0
109.0644	4222542.0
114.127502	1278578.0
117.686302	355309.40625
118.064697	1144495.0
121.064499	2128434.0
122.089104	369207.59375
124.075302	5288223.0
126.091003	98508208.0
126.102402	4468778.0
126.107101	3198637.0
127.094597	992910.625
131.060104	6093685.0
143.391602	415606.6875
149.337906	356134.1875
151.021301	926254.375
151.086105	506770.09375
160.076599	500151.1875
167.016006	8328244.0
170.080994	10793920.0
174.065796	2420909.0
179.082794	816030.8125
181.096893	10506770.0
192.010498	421833.3125
210.022507	419548.8125
228.0327	377584.5
239.807693	354595.59375
246.0439	856338.875
271.146698	601378.1875
292.102509	678388.875
335.106293	5268376.0
352.133087	58628088.0
353.134796	1524348.0
378.114014	1403713.0
446.847412	424083.3125
497.231689	364520.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116314
PEPMASS=491.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glimepiride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116314
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116314
SCANS=2168
55.054001	1472038.0
55.057098	502314.90625
57.010399	297509.59375
77.800003	337741.09375
79.0541	588795.0
81.069504	1636485.0
83.085297	887112.3125
84.228897	295084.90625
91.053902	395225.59375
95.048203	328815.90625
96.080597	328060.8125
97.051697	425707.59375
97.101402	604247.125
98.059799	853158.625
98.095703	642399.8125
103.053802	2570979.0
108.080498	1430396.0
109.064499	2734606.0
114.127899	695509.8125
118.064697	1149071.0
121.064598	1991378.0
124.067703	408825.6875
124.075401	4365240.0
126.091003	75442488.0
127.094704	681532.875
131.060104	4711622.0
132.893707	340411.0
151.021393	422290.09375
151.086304	389303.8125
152.070908	363489.09375
167.003098	368578.6875
167.016098	5865211.0
170.065903	494486.8125
170.081207	7849407.0
174.066299	2088081.0
178.215805	335741.40625
179.081802	650858.0
181.080994	456212.3125
181.097198	7690693.0
193.102097	312990.6875
210.021896	584950.125
229.063599	400886.8125
246.043701	737289.8125
271.146912	362197.6875
287.139496	426767.3125
292.1008	581132.875
324.419586	331408.40625
335.107513	4088848.0
352.134094	52587752.0
353.136108	1283786.0
378.113495	1802905.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116316
PEPMASS=491.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glimepiride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116316
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116316
SCANS=2169
55.054001	1364942.0
61.568298	332602.40625
81.069801	695738.6875
83.085503	479587.0
84.101799	283186.8125
91.071503	308672.90625
97.0522	424052.09375
98.059898	906157.3125
103.053902	1525596.0
108.080399	951126.1875
109.064301	2173936.0
114.128098	531934.375
118.064796	580209.0
121.064301	972823.125
124.075203	2789689.0
126.091003	48664420.0
126.102402	2241452.0
126.107002	1524249.0
131.059998	3100320.0
151.021606	438034.6875
167.016006	3753308.0
170.080994	5200517.0
173.564194	286259.0
174.065903	1340613.0
176.464294	308787.3125
179.081299	523162.0
181.096893	4579146.0
184.042999	374695.59375
210.021194	361546.90625
271.144592	299334.5
290.567596	291267.1875
335.106415	2571357.0
352.132904	31797440.0
353.134796	494606.40625
378.113403	832582.375
395.135895	295745.5
498.377197	295895.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116318
PEPMASS=491.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glimepiride - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116318
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116318
SCANS=2170
146.194	391154.59375
146.228195	385654.0
225.991592	368848.5
228.507904	405530.40625
352.133789	571254528.0
353.136597	29331400.0
378.113098	5267989.0
463.12619	440247.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116320
PEPMASS=491.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glimepiride - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116320
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116320
SCANS=2171
141.010605	487400.09375
146.230896	727185.8125
146.244507	627178.125
161.514694	616678.5
161.734894	703040.6875
181.100601	766586.0
287.2453	738658.875
335.112213	656159.125
349.868713	851171.875
352.133606	789832704.0
353.136292	24957010.0
378.112305	7632605.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116322
PEPMASS=491.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glimepiride - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116322
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116322
SCANS=2172
173.501297	2713470.0
173.514893	645266.3125
352.133514	534039392.0
353.136505	19247400.0
378.114502	5027054.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116323
PEPMASS=491.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glimepiride - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116323
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116323
SCANS=2173
142.378998	734277.8125
201.0793	947477.8125
212.146301	873664.125
283.830688	898236.125
352.133789	472568096.0
353.136414	18857120.0
378.114105	3648366.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116325
PEPMASS=491.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glimepiride - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116325
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116325
SCANS=2174
133.830795	448760.09375
181.127899	517226.09375
186.508102	495786.40625
202.490799	492329.0
230.911301	561829.1875
352.133514	202065504.0
353.136108	10694290.0
378.110809	1676352.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116327
PEPMASS=491.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glimepiride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116327
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116327
SCANS=2175
51.0233	35213.179688
53.038898	87707.257812
55.054401	3086986.0
56.049702	130252.296875
58.0653	54278.339844
61.3647	16155.259766
65.038803	34138.039062
67.054901	42515.648438
69.0336	147695.296875
69.070099	107779.296875
70.028603	20089.679688
70.0653	441992.8125
72.080597	24964.900391
77.038803	236621.203125
79.054398	659306.125
80.0494	48276.078125
81.0578	78317.789062
81.070099	2921052.0
82.0653	44884.710938
83.0495	26951.779297
83.0858	945841.375
84.044502	106809.203125
84.080902	126356.203125
91.054497	489709.0
93.057602	241077.0
93.069901	85691.96875
94.065399	136532.09375
95.0494	396040.09375
96.0448	372591.8125
96.0811	418305.8125
97.052498	687802.625
97.101501	964999.1875
98.060303	1187604.0
98.096703	655989.125
102.0466	69658.398438
103.054604	4558170.0
104.0625	64111.671875
105.045097	177698.296875
105.069901	44100.648438
106.065598	113380.296875
107.049301	61080.019531
108.0812	1922274.0
109.011101	60787.441406
109.065201	3596781.0
109.088898	60946.070312
110.060402	121908.601562
111.0271	30646.810547
111.068199	71671.851562
114.127998	1359050.0
117.056602	28016.759766
117.071098	44331.78125
118.065498	1273799.0
119.0495	315856.1875
119.072502	30174.039062
119.085899	45120.871094
120.081398	150397.5
121.0653	2283297.0
122.0606	93181.953125
123.092903	26797.009766
124.076302	4554478.0
125.083199	46456.070312
125.706902	67336.023438
125.878601	39050.160156
125.8983	64114.160156
125.946098	24283.609375
126.091698	85101728.0
126.291496	64652.160156
126.299103	74258.65625
126.3283	28012.5
126.478401	68031.710938
127.094902	114936.296875
128.049103	47050.710938
131.060898	3595254.0
132.058807	21504.25
134.060303	59773.671875
137.072495	34919.210938
139.022995	34626.488281
143.073502	60911.328125
144.081207	54765.878906
146.060699	221223.40625
150.056198	25023.650391
151.021896	460580.6875
151.087204	533473.0
152.071304	1796500.0
160.076706	91061.453125
162.054596	31288.109375
166.032806	62505.769531
167.016907	4267601.0
168.066193	103532.601562
169.0979	28346.359375
170.081894	5242102.0
174.066895	1375130.0
179.082306	491429.59375
181.0979	5554367.0
184.043503	254177.796875
192.012405	116901.203125
202.079193	684.280029
210.022995	639630.625
228.033295	173562.0
229.065399	135501.296875
243.150208	63516.960938
246.045105	55335.921875
253.133499	31650.240234
270.137085	36185.601562
271.145599	137092.59375
287.1409	97332.820312
292.102509	108899.898438
335.107605	462683.0
352.134399	3543023.0
353.1362	27462.039062
378.115509	66133.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116329
PEPMASS=491.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glimepiride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116329
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116329
SCANS=2176
55.0541	6014074.0
61.076099	495659.0
62.0443	498511.1875
70.064903	1311888.0
79.0541	1255079.0
81.069603	6151148.0
83.085403	1581009.0
84.080399	581335.375
90.748199	505631.59375
91.054398	750917.375
95.048698	859913.0
96.044296	776139.3125
96.080803	937541.3125
97.052299	1318474.0
97.100998	2505051.0
98.059799	2145105.0
98.096199	1578217.0
103.054001	5856089.0
105.044403	842004.875
108.080498	3895159.0
109.056602	798689.3125
109.064598	9479228.0
114.127502	2963633.0
117.346497	585470.125
118.065002	3022957.0
119.048599	931295.8125
121.064499	6273585.0
124.0662	658406.3125
124.0756	15095240.0
126.091202	263392992.0
131.060303	12746000.0
151.021393	1811378.0
151.086594	1530270.0
152.070694	1708281.0
167.016098	14858810.0
168.249695	637927.625
170.0811	16962680.0
173.517105	1073327.0
174.065994	4695013.0
179.082504	1392985.0
181.097198	16217900.0
184.043503	815684.1875
210.021896	1520876.0
219.5336	533275.6875
271.143585	588040.875
335.108002	2113021.0
352.133789	8065522.0
417.227203	647728.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116330
PEPMASS=491.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glimepiride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116330
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116330
SCANS=2177
55.0541	2746182.0
59.835499	659073.875
74.838501	566935.875
79.343803	635918.6875
81.069702	2902093.0
83.085403	815719.0
90.110703	651091.3125
91.054497	750066.3125
95.049301	689685.3125
96.080902	672321.3125
97.051697	861168.0
97.100899	705523.625
103.0541	3708217.0
108.080704	2212706.0
108.111298	660986.875
109.064499	3785912.0
114.127403	831633.3125
118.065201	1529392.0
121.0644	2125723.0
124.0755	5985163.0
126.091103	100535904.0
131.060303	5219186.0
151.021393	750208.375
152.071198	959789.125
167.0159	5016436.0
170.080902	8192816.0
173.515793	1256972.0
174.066696	1526746.0
179.081299	1055623.0
181.096893	5927774.0
335.107208	752244.875
352.132507	2254987.0
475.162201	780278.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116332
PEPMASS=491.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glimepiride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116332
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116332
SCANS=2178
55.054298	388826.59375
55.4478	219730.90625
57.621601	231398.40625
70.109398	217888.703125
103.054001	327216.09375
108.080399	221234.296875
109.065102	265588.3125
120.515999	266586.3125
123.663498	243814.203125
124.075798	476100.6875
126.0914	9596110.0
131.060394	570252.5
166.926697	223586.09375
167.016006	574149.0
170.081802	848324.125
170.947296	220166.90625
172.189896	224169.203125
173.515701	472822.8125
181.097504	685784.625
222.275208	296508.40625
270.346405	202170.09375
352.135406	306363.5
416.997986	273974.0
439.821899	247339.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116334
PEPMASS=491.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glimepiride - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116334
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116334
SCANS=2179
143.242706	324704.6875
159.618103	357425.0
162.725494	371883.1875
231.555206	440567.5
288.322815	415388.8125
318.254303	464506.5
351.264313	1194401.0
352.133789	158661504.0
352.984497	694526.125
353.03009	875990.375
353.138214	642912.875
377.553101	607507.3125
378.113312	1598777.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116336
PEPMASS=447.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116336
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116336
SCANS=2180
144.361206	159107.5
159.513901	201017.59375
173.471893	299144.5
173.946304	173275.296875
178.0811	270781.5
179.085495	844445.6875
195.113098	722666.625
202.059998	293.429993
205.080399	317223.09375
207.0923	11071710.0
208.096207	888614.625
235.103394	637191.125
357.208191	769689.625
383.186401	246669.5
385.214691	538675.875
401.198486	3822286.0
428.19931	255312.59375
429.205109	427450400.0
430.207886	21166950.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116338
PEPMASS=447.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116338
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116338
SCANS=2181
140.059296	1179600.0
146.173599	1304629.0
151.529099	1075070.0
173.496994	7313310.0
191.731903	1391620.0
207.093506	8127080.0
221.586594	1436055.0
401.1987	5187133.0
429.204712	1057968000.0
430.207703	59097472.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116339
PEPMASS=447.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116339
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116339
SCANS=2182
146.212494	1411564.0
207.093994	2145309.0
221.992294	1797848.0
429.204712	693350016.0
430.207397	35902600.0
447.289886	1698889.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116341
PEPMASS=447.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116341
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116341
SCANS=2183
130.470001	544482.8125
132.303406	548391.3125
138.630707	552194.125
141.936996	516527.09375
144.764297	601616.625
145.194794	600147.375
146.194794	782164.625
207.093399	1525290.0
280.598206	879852.6875
401.199799	1000102.0
429.204498	189996000.0
430.208008	8994938.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116343
PEPMASS=447.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olmesartan medoxomil - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116343
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116343
SCANS=2184
53.388802	135844.796875
67.818901	144629.40625
74.675499	168924.703125
76.2174	135646.09375
79.0289	143536.296875
80.0495	238150.796875
115.054199	150178.90625
140.049698	346912.3125
152.061707	317082.5
153.069794	1442004.0
163.054703	334754.6875
167.073502	253867.09375
177.102798	374726.59375
178.061798	214554.703125
178.077805	3506906.0
179.085693	1638636.0
180.080795	4848484.0
190.065308	3520650.0
191.072906	1607833.0
192.068405	1067285.0
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205.076401	671858.8125
206.084106	1908552.0
206.704407	301296.3125
207.091995	25048400.0
207.492798	212889.296875
208.0755	195633.0
208.094894	175824.09375
235.0979	2100819.0
410.658813	247185.90625
410.722412	249352.0
429.202789	379969.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116344
PEPMASS=447.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olmesartan medoxomil - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116344
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116344
SCANS=2185
64.241997	112458.296875
69.680901	104570.898438
80.049301	177038.296875
94.877403	102722.101562
115.054298	293959.8125
133.124603	109500.101562
140.049194	540743.375
151.122498	160719.296875
152.061401	190140.703125
153.069794	1671139.0
163.054092	258798.0
165.070007	136965.296875
167.072693	225791.09375
173.518295	163496.40625
177.102097	409495.1875
178.077606	3651446.0
179.085403	1890390.0
180.080505	4969432.0
190.065002	3865447.0
191.072906	1622253.0
192.0681	920448.375
195.112793	4433875.0
196.074402	244340.0
205.075897	525817.0
206.083893	2027757.0
206.700302	139149.59375
207.091599	28072680.0
207.492004	240920.90625
208.074707	133385.296875
208.095398	155702.40625
235.097595	2136613.0
256.602692	114366.0
278.207489	101376.101562
323.602112	129843.203125
396.987915	106687.101562
410.666809	148663.796875
410.730194	154926.5
429.201996	293124.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116346
PEPMASS=447.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olmesartan medoxomil - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116346
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116346
SCANS=2186
67.266701	122038.398438
79.054001	141601.296875
80.049103	152744.203125
91.3498	120138.0
95.048798	172915.296875
98.566002	117582.296875
115.054001	215117.09375
129.044296	133438.40625
140.049103	490171.5
141.069	126728.203125
151.123306	168353.0
152.061401	174957.09375
153.069504	2364321.0
163.053802	449033.90625
165.069199	155420.09375
167.072296	272465.6875
173.517899	238952.09375
177.102097	576236.875
178.077393	4568633.0
179.085297	2059090.0
180.080399	6586410.0
180.4048	106063.203125
190.064896	4916617.0
191.0728	2116118.0
192.067703	1345525.0
192.085693	106792.296875
195.112595	4795687.0
195.133698	237271.796875
196.076004	161900.0
205.076004	946663.375
206.083603	2427604.0
206.703903	462595.8125
207.091507	30732850.0
207.472504	136146.09375
207.492798	374526.3125
208.074707	179358.796875
208.095306	193002.40625
235.097504	2209569.0
410.597595	239114.09375
410.653809	154152.40625
429.206299	272959.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116348
PEPMASS=447.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olmesartan medoxomil - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116348
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116348
SCANS=2187
51.906101	97211.632812
68.706299	126467.398438
78.658897	104967.703125
80.049301	293989.5
95.049202	159762.09375
105.045097	153541.90625
115.054199	282807.09375
129.045502	129325.398438
140.048996	507426.90625
141.069	122264.203125
146.222595	108389.203125
152.061493	266081.8125
153.069702	2385048.0
163.054306	372655.6875
165.069901	206157.796875
167.072601	362514.09375
177.102402	410544.8125
178.077606	4433399.0
179.073395	166427.59375
179.085297	1768292.0
180.080505	5819401.0
190.065094	4648252.0
191.072693	2157528.0
192.0681	1276106.0
195.112793	4059787.0
196.075699	281187.8125
205.076096	860656.8125
206.083694	2093651.0
206.7061	333437.59375
207.091599	24185890.0
207.490601	373216.6875
208.074402	148454.203125
208.094299	188584.703125
235.097504	1804740.0
338.224396	108927.601562
410.589203	221641.203125
410.645813	143888.90625
429.204407	243509.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116350
PEPMASS=447.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olmesartan medoxomil - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116350
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116350
SCANS=2188
54.3922	91967.382812
59.424801	122040.5
65.066299	103288.703125
67.833298	103398.296875
71.659203	113141.101562
78.322701	105249.398438
80.049301	243509.59375
80.142097	107618.101562
81.147499	105037.796875
87.684601	103708.101562
91.506699	111629.898438
99.593803	107281.796875
109.197098	105694.5
115.053703	155161.796875
128.1203	97579.070312
140.048904	490894.59375
151.123001	235562.796875
152.062302	257036.40625
153.069702	1934421.0
163.053802	353988.6875
165.069794	137762.296875
167.072495	155568.09375
171.814194	112319.203125
177.070801	112174.898438
177.102005	409448.40625
178.077606	3866563.0
179.072693	154488.296875
179.085495	1798209.0
180.080505	4581404.0
190.045593	219714.296875
190.065094	4462312.0
191.072906	1510176.0
192.068298	1157344.0
195.112793	4351011.0
195.169907	123823.0
196.076096	192704.296875
205.075806	732712.625
206.083893	2246339.0
206.104202	185947.40625
206.705704	353632.8125
207.091705	26469670.0
207.490799	234073.59375
208.074707	151806.90625
208.095703	202786.5
235.0979	1764481.0
272.565094	105452.101562
273.980011	112962.703125
410.444397	163058.59375
410.505615	268705.90625
429.208588	288593.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116351
PEPMASS=447.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116351
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116351
SCANS=2189
118.323303	82429.3125
132.398895	92124.507812
146.843704	101250.296875
173.520294	243663.59375
175.256805	140690.5
207.093796	674108.8125
213.251007	134492.796875
401.198395	573562.875
409.795013	159482.40625
409.866486	247838.5
426.739014	165283.0
426.793213	168460.703125
428.020691	128038.898438
429.205292	115159000.0
430.208313	1171364.0
430.432312	242312.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116353
PEPMASS=447.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116353
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116353
SCANS=2190
120.597801	93547.953125
125.236099	103469.5
128.846298	99454.328125
171.624603	113722.203125
173.495895	228439.90625
197.415497	144336.703125
207.093399	730297.875
251.166702	157439.296875
276.698914	127671.601562
401.19809	597725.8125
409.764008	198520.0
409.842407	223351.09375
429.204987	127192704.0
430.207611	1404435.0
448.665802	175473.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116355
PEPMASS=447.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116355
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116355
SCANS=2191
127.389801	121910.601562
154.603394	149883.09375
156.436096	119374.398438
183.115997	134379.296875
191.220795	118318.203125
207.093903	622035.3125
212.504196	138980.40625
401.198608	468369.6875
409.866699	214990.796875
409.918701	215418.203125
428.022888	600919.5
429.204895	122181000.0
430.207214	1377853.0
430.429688	272463.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116357
PEPMASS=447.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116357
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116357
SCANS=2192
136.283203	109809.898438
137.601196	103325.398438
173.497406	181033.09375
202.057007	225.690002
207.093506	657526.625
235.101395	117276.5
268.824005	132470.5
401.199005	461576.8125
409.864105	212466.703125
409.920197	195413.90625
428.02951	361149.90625
429.205109	101636496.0
430.207001	1124441.0
430.428314	352782.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116358
PEPMASS=447.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116358
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116358
SCANS=2193
138.682999	73808.570312
155.737	79091.320312
171.602203	83861.921875
207.094101	387216.5
401.19931	281434.0
409.835907	210450.90625
409.894104	168869.296875
429.205109	71976000.0
430.207703	946684.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116360
PEPMASS=415.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diltiazem - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116360
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116360
SCANS=2194
109.174797	2828072.0
129.215607	2501128.0
137.059998	4544913.0
146.205399	3392123.0
146.250504	3488720.0
150.037003	115248304.0
156.8013	3035704.0
178.031998	1413705984.0
178.051102	71213552.0
178.059006	44525140.0
223.090195	40660100.0
228.913605	3758465.0
257.048706	3616938.0
280.76651	4116686.0
309.788208	4257505.0
310.090515	247197104.0
311.098114	4531965.0
312.105988	282755488.0
324.183014	3901416.0
324.227509	3944270.0
355.14859	16170690.0
370.111908	889561408.0
371.117706	7995207.0
373.168213	4400931.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116361
PEPMASS=415.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diltiazem - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116361
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116361
SCANS=2195
110.258202	2973077.0
126.924797	2920362.0
137.059799	8491649.0
138.951599	3246811.0
146.220306	4135184.0
150.037003	108456800.0
173.497803	15021010.0
178.031998	1274840064.0
178.050995	59068480.0
178.058899	41437140.0
179.036194	7037356.0
223.090103	43628660.0
277.937592	4807500.0
310.090393	242812096.0
312.105988	261436304.0
355.147614	17766950.0
370.111786	817297216.0
371.117096	9773742.0
373.160889	4743975.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116362
PEPMASS=415.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diltiazem - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116362
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116362
SCANS=2196
112.126801	2531095.0
137.060303	5538794.0
145.255997	3455750.0
150.037003	96929424.0
156.321594	3084204.0
173.499405	13054180.0
178.031998	1135474048.0
178.050995	50059300.0
178.059006	37783512.0
179.035507	8201780.0
223.090103	28322280.0
310.090515	205337408.0
311.094604	4780227.0
312.105896	217044400.0
313.10849	4907348.0
355.147797	12107300.0
370.111786	741887616.0
371.117096	10290760.0
397.157288	4801983.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116363
PEPMASS=415.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diltiazem - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116363
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116363
SCANS=2197
121.076103	3015995.0
137.060593	5838133.0
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150.037003	89128048.0
150.051697	6195637.0
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298.221497	3316089.0
310.090607	188814000.0
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312.10611	219204096.0
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339.816986	3674487.0
355.148712	10548300.0
370.111908	676616384.0
371.115814	26437420.0
379.185913	3733664.0
397.160187	4350797.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116365
PEPMASS=415.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diltiazem - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116365
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116365
SCANS=2198
110.071701	3178662.0
134.997101	2667523.0
137.060303	6164040.0
137.230194	3144310.0
150.037003	91771808.0
178.031998	1121020032.0
178.050995	53278160.0
178.059006	36343440.0
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223.090195	34467280.0
256.995392	4019460.0
310.090515	212810208.0
312.105896	229947296.0
313.108185	6069470.0
355.148712	12859110.0
370.111786	764668992.0
371.115295	11346850.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116366
PEPMASS=415.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diltiazem - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116366
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116366
SCANS=2199
50.015598	86022.15625
56.0494	131014.203125
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124.0214	127160.703125
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133.064407	389109.90625
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135.079605	181993.703125
136.021103	562173.3125
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146.059998	321832.09375
148.021393	402571.90625
149.029907	227665.703125
149.059601	461724.40625
149.526199	167146.59375
150.037003	90425232.0
150.549896	142254.203125
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152.052795	253226.0
162.037292	389311.0
163.044495	210649.796875
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174.037201	1178462.0
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177.054993	395007.09375
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178.031799	225311696.0
178.696198	269333.1875
179.034302	282623.5
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180.047699	174045.296875
191.039795	4817731.0
192.047897	694779.6875
202.076797	895.809998
223.089996	1391169.0
234.059692	233880.296875
310.089813	2435736.0
312.105713	1124930.0
328.100708	104572.296875
355.149811	113543.296875
370.111786	1311643.0
380.616699	97687.257812
415.168915	2107561.0
417.53479	111885.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116368
PEPMASS=415.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diltiazem - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116368
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116368
SCANS=2200
51.459099	63735.070312
56.0495	152889.296875
57.057301	106035.101562
58.064999	3099545.0
61.5826	63212.328125
65.038696	453269.90625
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70.065002	662769.375
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105.069702	80922.828125
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116.050003	97732.960938
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178.032196	204102400.0
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179.035507	212916.09375
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191.040207	4167449.0
192.048294	736961.125
202.077698	784.940002
219.064896	111163.5
223.090393	1329405.0
234.059799	113285.796875
310.090393	1971128.0
312.106201	944472.625
328.103912	103475.0
370.112396	891357.3125
415.169891	999429.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116369
PEPMASS=415.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diltiazem - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116369
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116369
SCANS=2201
56.0494	129974.898438
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65.038597	305607.40625
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91.0541	235770.296875
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234.059006	172307.203125
310.09021	2259722.0
312.106201	1196684.0
370.112213	1100739.0
415.169708	1389509.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116371
PEPMASS=415.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diltiazem - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116371
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116371
SCANS=2202
56.049599	123132.5
57.0574	185996.296875
58.065102	2858374.0
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62.3792	59925.570312
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234.059097	123940.296875
295.062714	88545.023438
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328.104492	84303.601562
355.151001	109695.898438
370.112488	886174.375
415.169708	1137465.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116373
PEPMASS=415.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diltiazem - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116373
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116373
SCANS=2203
52.1786	53994.308594
55.0028	62787.78125
56.0495	152720.40625
57.0574	87804.460938
58.065201	2716387.0
61.723301	57375.050781
65.038902	296695.1875
70.065201	526315.1875
72.080803	16519560.0
77.039001	64474.980469
90.024002	63644.351562
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105.043999	69507.546875
105.069901	68944.492188
106.065598	81581.40625
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109.064903	1425590.0
117.057297	762190.625
118.065201	1159402.0
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124.0215	163767.5
128.049194	102375.601562
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148.021805	364310.8125
149.029907	179474.90625
149.060196	516002.6875
149.527298	127453.296875
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177.371399	272884.0
177.3909	113200.5
177.705994	168321.296875
177.714493	130481.601562
178.032303	202239200.0
178.329102	87931.953125
178.370193	209986.0
178.376907	181612.40625
178.676895	127482.5
178.696701	333131.1875
179.035294	287916.90625
179.069199	136853.703125
180.047897	136692.796875
191.040298	4061367.0
192.048203	502041.40625
202.077606	571.969971
219.064499	96007.5625
223.090302	1353399.0
234.059494	130029.203125
310.089996	2074127.0
312.105896	943687.8125
328.100494	128090.398438
370.112	737188.0
415.169006	716276.375
417.107697	74582.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116375
PEPMASS=415.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diltiazem - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116375
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116375
SCANS=2204
109.011398	185472.296875
121.066002	229921.0
137.059601	1456827.0
149.030807	83372.84375
149.800003	407359.59375
149.811203	77639.507812
150.037094	22644090.0
150.268005	151681.796875
150.282593	339983.0
152.021896	64727.390625
177.026505	107042.296875
177.379593	87651.273438
177.416	79761.867188
177.613998	98348.453125
177.636002	94935.289062
177.645798	74525.992188
177.679199	378728.09375
177.697098	226775.703125
177.725601	4133948.0
177.741394	945955.3125
177.758102	411402.6875
177.784302	211070.0
177.818893	359724.6875
177.882202	295989.0
178.032104	228751696.0
178.197601	257817.296875
178.226898	252700.90625
178.254807	194090.796875
178.267502	171595.0
178.296204	428394.6875
178.317307	452539.3125
178.330597	1479161.0
178.349304	3126991.0
178.364304	487259.6875
178.407394	149644.796875
178.439697	88784.546875
178.646194	91826.703125
179.069305	131122.296875
191.040298	1546207.0
207.095795	86528.289062
222.6586	116097.796875
223.090103	6455350.0
223.531296	76667.390625
234.058594	436095.40625
244.9272	73191.882812
279.119202	84104.34375
286.184692	83782.859375
309.386292	586491.125
309.420898	165265.203125
309.469086	97435.359375
310.090515	46365320.0
310.742615	88538.523438
310.777405	219308.0
310.819611	464641.3125
311.2836	88102.296875
311.395111	593485.375
311.424011	103993.796875
311.470215	93529.890625
312.105896	45842720.0
312.718292	103350.5
312.762909	74400.703125
312.798706	209206.296875
312.842712	442094.1875
355.14859	2958521.0
369.052399	128691.898438
369.194092	1447904.0
369.239288	328776.59375
369.295288	176354.40625
369.47171	118201.5
370.111786	120703104.0
370.910492	140639.09375
370.961487	122911.101562
370.976593	139128.203125
371.006714	561843.1875
371.062988	1048135.0
371.110107	229394.40625
373.159485	892515.125
397.159912	351844.3125
414.079712	695511.3125
414.125	136724.0
415.170013	62722540.0
415.896698	79527.15625
416.173187	1800553.0
416.2341	252022.90625
416.300293	530303.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116377
PEPMASS=415.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diltiazem - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116377
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116377
SCANS=2205
109.011299	186742.40625
121.065697	264907.40625
137.059494	1570323.0
148.021301	88885.59375
149.798599	400684.5
150.037003	22679860.0
150.269806	163576.0
150.283997	345101.59375
177.024994	135823.09375
177.372498	132763.796875
177.388596	101872.203125
177.411499	112861.296875
177.649704	83316.296875
177.667007	167708.40625
177.684097	115012.601562
177.697998	158001.796875
177.701294	107422.203125
177.723999	3777661.0
177.747803	161020.796875
177.769806	197369.0
177.784698	120598.296875
177.819397	179219.203125
178.031998	234037504.0
178.252396	95428.789062
178.288193	152515.203125
178.301804	148068.5
178.310104	135730.5
178.331406	673295.3125
178.351105	3172710.0
178.391098	159696.0
178.695496	105452.5
179.068405	97563.523438
191.040207	1496577.0
207.095993	217596.296875
223.089996	6691761.0
223.5392	108385.601562
234.058594	460343.90625
279.117188	179608.203125
309.382385	567095.625
310.090302	46887920.0
310.781799	139224.90625
310.82489	414865.1875
311.391388	546211.8125
312.105713	45297400.0
312.847107	403304.8125
355.10611	69222.773438
355.148499	3281913.0
369.18869	1362089.0
370.111603	125041696.0
371.010101	331394.6875
371.069305	1078359.0
371.117615	128266.796875
371.19101	104211.601562
373.159485	904730.625
397.158386	290872.1875
414.07431	619816.3125
415.1698	64473540.0
416.172791	1718437.0
416.237	150806.09375
416.308105	527170.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116378
PEPMASS=415.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diltiazem - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116378
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116378
SCANS=2206
114.288002	961024.875
116.765602	1169919.0
127.669098	1212996.0
137.059906	1947216.0
139.482803	1404937.0
140.626801	1195150.0
150.037201	33677720.0
177.721497	6089304.0
178.032104	432606592.0
178.354294	4776377.0
223.089905	12761500.0
254.621201	1569067.0
296.207214	1748341.0
310.089813	76038352.0
312.105286	84180016.0
355.148804	4591276.0
369.175201	2644523.0
370.110687	303405888.0
371.071411	2633484.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116380
PEPMASS=415.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diltiazem - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116380
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116380
SCANS=2207
114.681602	685601.625
150.037003	14567480.0
173.518005	2045098.0
178.031998	180121696.0
202.0569	222.229996
223.090195	4927883.0
294.919586	1216732.0
309.79071	1090524.0
310.090393	29284630.0
312.105713	36315280.0
355.147308	1290127.0
370.111694	124111904.0
371.111389	1494327.0
372.298096	1267137.0
418.500488	1284286.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116382
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1759032 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116382
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116382
SCANS=2208
53.013199	116904.5
54.008701	13219.269531
56.0494	22071.880859
57.029701	265445.8125
57.033199	8135264.0
57.0368	1096891.0
57.038502	327097.5
71.179398	9023.129883
76.038902	13003360.0
76.044403	1247562.0
76.046799	502211.8125
86.059601	335223.8125
86.0662	26904.0
114.054604	165895.296875
132.065201	384685.59375
143.318802	9304.94043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116384
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1759032 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116384
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116384
SCANS=2209
53.013199	107380.703125
53.0163	12093.790039
53.997501	11921.280273
55.934399	11198.379883
56.049599	17223.789062
57.0298	261403.5
57.033298	7810555.0
57.0368	1111102.0
57.038502	308665.90625
76.039001	12576470.0
76.044403	1259835.0
76.046898	482979.40625
86.0597	348057.3125
86.069397	15723.759766
114.054703	174086.5
114.398201	8280.629883
115.173599	8829.070312
132.065308	373155.6875
173.495697	17177.029297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116386
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1759032 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116386
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116386
SCANS=2210
50.394501	8976.049805
51.452	9943.19043
53.013199	110182.796875
53.016201	11698.820312
53.997299	11771.75
54.008701	17480.75
55.118999	8098.120117
55.478901	9033.379883
55.934502	10643.269531
56.049301	24841.130859
57.029701	286296.09375
57.033199	8112321.0
57.0368	1092159.0
57.038502	305657.3125
67.550797	9109.860352
76.038902	12692620.0
76.044403	1213603.0
76.046799	464245.59375
86.059601	320657.8125
86.066299	21758.949219
114.054604	195279.90625
132.065201	311687.59375
146.937103	7700.149902
148.664093	9172.179688
170.096695	12369.0
175.0392	7478.580078
186.989594	8544.110352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116387
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1759032 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116387
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116387
SCANS=2211
53.013199	114655.796875
53.0163	13873.5
53.997398	12648.290039
55.934399	11873.410156
56.0495	17067.070312
57.029701	213907.796875
57.033199	6782516.0
57.0368	906924.1875
57.038502	267402.0
73.250603	9354.639648
75.946602	11526.360352
76.039001	12452650.0
76.044403	1180352.0
76.046799	478568.3125
86.0597	308383.3125
86.066299	24122.109375
100.075798	19629.650391
101.0597	14296.400391
104.070801	12565.980469
114.054604	177848.90625
132.065308	344907.5
132.077393	14883.849609
146.2005	9657.509766
146.220398	12556.120117
170.096298	24781.660156
171.150208	12083.910156
173.477402	17197.509766
175.035995	10576.530273
175.639694	7964.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116389
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1759032 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116389
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116389
SCANS=2212
53.013199	85832.117188
53.0163	11579.429688
54.008801	11486.75
54.806301	6770.72998
55.934101	8476.410156
56.0494	13909.30957
57.029701	209388.703125
57.033199	6857617.0
57.0368	958796.5
57.038502	270209.3125
66.700897	10080.44043
71.569702	8890.589844
76.038902	10783100.0
76.044403	1050574.0
76.046799	419840.90625
86.0597	295779.3125
104.070702	9406.75
114.054604	134013.40625
126.830002	8612.799805
132.065201	321040.40625
136.704895	7724.080078
173.476105	20254.189453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116391
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1759032 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116391
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116391
SCANS=2213
57.033298	54299.019531
76.038902	16853380.0
76.044403	1899797.0
76.046898	629326.625
86.059601	359151.3125
86.0662	34293.089844
114.054497	3685312.0
114.064499	228639.09375
114.068497	132241.90625
132.066498	9416.349609
170.096207	9611.530273
173.495407	20918.599609
181.373795	8004.379883
183.311996	9140.19043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116393
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1759032 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116393
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116393
SCANS=2214
52.433899	8477.860352
57.033298	58233.289062
64.653702	8127.049805
76.039001	17634700.0
76.044502	1965538.0
76.046997	645502.0
86.0597	376697.90625
86.066299	37174.75
108.834396	9301.650391
114.054703	3935453.0
114.064697	239529.90625
114.068703	135439.796875
132.992203	8076.120117
136.007996	7704.049805
170.096695	10627.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116395
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1759032 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116395
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116395
SCANS=2215
57.033298	58064.660156
76.033501	574706.3125
76.038902	18049200.0
76.044403	2059200.0
76.046898	699040.3125
76.233704	9363.860352
84.685501	7942.660156
86.059601	380904.40625
86.0662	38698.359375
114.054604	3991721.0
114.064499	253469.0
114.068604	148230.703125
144.051407	8916.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116396
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1759032 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116396
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116396
SCANS=2216
57.033401	60300.238281
76.033501	564096.1875
76.039001	18225840.0
76.044502	2022726.0
76.046997	732852.6875
76.081703	24330.679688
86.059799	445005.59375
86.069298	23832.550781
114.054703	3994554.0
114.064697	242931.703125
114.068703	147995.296875
156.135605	9483.69043
160.395905	8931.959961
188.526001	9262.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116398
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1759032 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116398
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116398
SCANS=2217
57.033298	55831.390625
73.291603	9010.30957
75.8461	9802.379883
76.033401	497080.59375
76.038902	15940440.0
76.044403	1737896.0
76.046898	638464.8125
86.0597	356904.8125
86.0662	30693.269531
86.069504	15446.419922
114.054604	3477908.0
114.064598	210190.90625
114.068604	126996.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116400
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116400
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116400
SCANS=2218
51.0229	3716913.0
55.054001	21058890.0
56.787701	3000442.0
58.655201	3606184.0
61.178799	2922222.0
67.054001	59154480.0
67.058403	5366178.0
69.069603	13308660.0
69.073303	3400827.0
77.038597	4433930.0
79.053902	170472096.0
79.0597	14032050.0
81.069504	61350480.0
81.0756	5158677.0
86.651497	3090567.0
91.053902	43169980.0
93.069504	226059008.0
93.076897	16288820.0
95.048698	36886128.0
105.044296	27530070.0
105.069901	5761536.0
107.085197	144777696.0
107.094101	7539395.0
109.064796	3970512.0
133.101395	4699611.0
135.116501	2113664000.0
135.129196	86432496.0
135.134598	66525792.0
152.143097	862843072.0
152.164993	25313840.0
163.163406	3041046.0
163.502304	2992292.0
205.334	3489140.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116402
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116402
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116402
SCANS=2219
55.054001	26467710.0
62.061901	3430692.0
64.673798	3366127.0
67.053902	58007920.0
67.058296	5085176.0
69.069603	11873300.0
77.038498	4172639.0
79.053902	203369296.0
79.0597	15281470.0
81.069603	72220792.0
91.053902	43528280.0
93.069504	230193600.0
93.076897	15661830.0
93.783997	4577290.0
95.048798	40621648.0
105.044403	32379280.0
105.069504	11667010.0
107.085197	168490800.0
107.094398	8282154.0
115.6605	2962449.0
119.0606	4261269.0
135.116501	2418480896.0
135.129303	91264568.0
135.134705	79542968.0
152.143097	947533568.0
152.164993	28534190.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116404
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116404
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116404
SCANS=2220
55.054001	25818740.0
66.449303	3093801.0
67.054001	51572808.0
67.058403	5398692.0
69.069702	13597670.0
79.053902	178999504.0
79.059799	17081000.0
81.069504	67861584.0
90.183403	3442844.0
91.053902	53240320.0
93.069603	233705200.0
93.076897	16310220.0
94.077599	3949781.0
95.048798	39688420.0
105.044403	27354270.0
105.069702	9610654.0
107.085197	152066400.0
107.0942	7336707.0
109.064903	7301143.0
112.063599	3332801.0
119.060303	5705902.0
122.380501	3441838.0
135.116501	2253562880.0
135.129303	92214968.0
135.134705	71820176.0
136.184998	3331014.0
149.805496	3153195.0
152.143097	860804672.0
152.158493	29880320.0
152.164993	23788060.0
173.477707	7833653.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116406
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116406
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116406
SCANS=2221
55.054001	19071190.0
67.053902	50647660.0
67.058403	5290311.0
67.809097	3789054.0
69.069603	10497140.0
77.038498	5018731.0
79.053902	155485600.0
79.0597	13811380.0
79.062302	5663904.0
81.069504	54625600.0
91.053902	42436940.0
93.069504	194213408.0
93.077003	13093270.0
95.048698	32462140.0
105.044403	19163300.0
105.07	7818671.0
107.085098	129999104.0
135.116501	1887680000.0
135.129303	71717936.0
135.134598	62627920.0
152.143097	724759872.0
152.164902	21947000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116408
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116408
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116408
SCANS=2222
55.0541	13575690.0
67.054001	39517380.0
67.058403	4553504.0
69.069801	6470037.0
72.637497	2500078.0
79.053902	117223104.0
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81.069603	44388800.0
81.075302	2928449.0
91.053902	31960620.0
93.069504	157653696.0
93.076897	11150600.0
95.048798	30277790.0
105.044502	18238810.0
105.069603	8760945.0
107.085197	106589504.0
107.094002	6517635.0
133.1008	4847709.0
135.116501	1734311936.0
135.129303	72261872.0
135.134705	54945880.0
152.143097	688232000.0
152.1586	23730940.0
152.164993	19340660.0
173.496902	5221425.0
199.833893	2568470.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116410
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116410
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116410
SCANS=2223
53.038799	1271050.0
55.0546	1318741.0
77.039101	2132921.0
79.054604	2916528.0
91.053802	1246571.0
93.07	1601740.0
97.277901	921089.1875
135.116302	2305095936.0
135.129196	114720704.0
135.134506	70935752.0
148.1595	1056101.0
173.294693	1233562.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116412
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116412
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116412
SCANS=2224
79.054604	5919095.0
116.188301	3238313.0
135.116394	2740718080.0
135.129395	147544000.0
135.134506	89863792.0
145.727097	3077961.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116414
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116414
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116414
SCANS=2225
60.481201	3262134.0
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135.116592	2707560960.0
135.129501	139896992.0
135.134705	87242200.0
141.164093	3932159.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116416
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116416
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116416
SCANS=2226
79.054398	3658085.0
101.625298	2627633.0
118.155701	3040628.0
135.116394	1978823936.0
135.129303	99902632.0
135.134399	59785200.0
149.042999	3302101.0
173.477005	5114547.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116418
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116418
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116418
SCANS=2227
51.394199	2622465.0
53.268501	2702557.0
57.251801	2670145.0
60.334999	2904146.0
70.610397	3099879.0
90.344704	2751439.0
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94.446503	2384388.0
135.116501	1485073024.0
135.129303	68263440.0
135.134598	49296792.0
193.956299	2612619.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116419
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116419
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116419
SCANS=2228
52.9977	948511.3125
55.0541	6382965.0
67.054001	15881250.0
69.069603	3938889.0
77.038498	1266990.0
79.054001	51303272.0
81.069702	16196810.0
91.054001	10692680.0
93.069702	58736540.0
95.048897	10995300.0
98.262497	1034142.0
105.044601	3691221.0
105.069504	2413312.0
107.085403	37315088.0
113.598503	949694.875
135.116592	499988192.0
152.143295	152981792.0
176.141495	1251320.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116421
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116421
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116421
SCANS=2229
55.054001	7842736.0
56.098701	1255213.0
57.0257	952189.625
66.467697	1012405.0
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67.053902	20106380.0
69.069504	4719868.0
70.271103	983576.375
76.633499	938715.125
76.935699	1210096.0
77.038101	1429223.0
79.053902	60938840.0
81.064697	1295558.0
81.069603	21671800.0
82.099701	1007128.0
91.048798	1209299.0
91.054001	13193110.0
93.069603	72288448.0
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105.044601	5236334.0
105.069702	2780507.0
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122.928101	1002997.0
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135.116699	509065216.0
152.143402	144849296.0
176.142593	1058146.0
177.351807	1138362.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116423
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116423
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116423
SCANS=2230
55.0541	6138795.0
62.866901	1200934.0
66.2761	1093085.0
66.655602	1056627.0
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69.069603	3762162.0
77.0383	2580187.0
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81.069603	23133650.0
90.554604	1001891.0
91.054001	14715490.0
93.069603	72409760.0
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105.044502	6692246.0
105.069504	3694274.0
107.085297	40643140.0
109.065102	971776.625
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133.100693	1634500.0
135.116699	587699712.0
141.289597	1326960.0
143.308899	1336286.0
152.143402	188254096.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116425
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116425
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116425
SCANS=2231
53.0382	1069716.0
55.054001	8572893.0
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61.068501	994277.375
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77.0383	2155958.0
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81.069504	21522420.0
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91.053902	12909810.0
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105.044403	4515225.0
105.070099	1993699.0
107.085197	41851500.0
114.769203	1109939.0
121.472198	991554.6875
121.833099	1121089.0
135.116501	616603584.0
152.143204	177879904.0
187.878693	1092491.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116427
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116427
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116427
SCANS=2232
55.0541	9459901.0
67.054001	26922930.0
69.069603	5949170.0
77.038696	2276786.0
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105.044601	7756287.0
105.07	2842921.0
107.085297	59488300.0
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134.894394	1657707.0
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135.3069	1787858.0
135.315903	3326267.0
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138.290207	1295916.0
151.898102	1784956.0
152.143295	199841904.0
152.394897	1938411.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116429
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116429
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116429
SCANS=2233
50.328999	1232163.0
52.7719	1238876.0
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60.428902	1357458.0
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100.648499	1472353.0
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134.690308	1703323.0
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155.036804	1286753.0
176.143402	2657442.0
191.994507	1277285.0
197.061401	1608451.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116431
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116431
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116431
SCANS=2234
50.7384	1281354.0
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156.378403	1379318.0
168.605499	1388880.0
175.635895	1235165.0
176.142197	1648587.0
176.493698	1160641.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116432
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116432
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116432
SCANS=2235
51.4132	1811923.0
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134.901306	3863075.0
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135.116592	1037766976.0
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135.326294	23753260.0
144.030701	1881467.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116434
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116434
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116434
SCANS=2236
50.9734	1388665.0
54.025501	1666487.0
62.250401	1472932.0
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110.314598	1557875.0
133.656296	1717559.0
134.902206	3270405.0
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135.116501	1000019968.0
135.312698	3469720.0
135.3255	22528350.0
176.142593	1465781.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116437
PEPMASS=152.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amantadine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116437
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116437
SCANS=2237
52.243999	1668817.0
84.247002	1375531.0
99.8601	1312568.0
120.701599	1737614.0
128.974503	1416538.0
133.859894	1529331.0
134.900497	1977371.0
134.913605	13073560.0
135.116592	650395328.0
135.326904	12876280.0
135.700195	1348446.0
149.070297	1604010.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116438
PEPMASS=184.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=adrenaline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116438
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116438
SCANS=2238
50.015301	41740.671875
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54.036301	10957.589844
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147.067993	79269.296875
148.075806	4037076.0
148.090698	126238.203125
148.096603	112485.796875
149.060303	15984.490234
149.083603	337022.8125
150.055099	471995.6875
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151.078094	196710.296875
151.084503	168214.90625
164.071899	36888.789062
165.078903	102841.203125
166.086304	52657080.0
166.111206	1391166.0
173.495499	18141.130859
184.097198	76122.5
202.076096	415.059998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116440
PEPMASS=184.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=adrenaline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116440
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116440
SCANS=2239
50.015301	69920.726562
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133.0522	4077471.0
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165.078705	274448.5
165.463593	97834.648438
166.086304	133805104.0
166.111099	3606953.0
166.713303	83561.4375
173.475403	72261.898438
184.096893	480291.59375
202.077499	894.609985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116442
PEPMASS=184.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=adrenaline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116442
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116442
SCANS=2240
50.015301	60963.191406
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62.015499	50094.980469
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166.086105	102876096.0
166.110901	2774001.0
173.497299	107798.898438
184.096695	429411.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116443
PEPMASS=184.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=adrenaline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116443
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116443
SCANS=2241
51.0228	107022.5
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146.059601	313866.6875
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165.078293	123759.203125
166.085999	45273952.0
166.110504	1135778.0
184.097	146976.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116445
PEPMASS=184.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=adrenaline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116445
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116445
SCANS=2242
57.057701	14174.530273
76.844101	7714.310059
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80.704903	10580.570312
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123.044701	67678.609375
149.083405	13527.889648
166.086197	39747840.0
166.103302	1489756.0
166.110397	1123506.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116446
PEPMASS=184.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=adrenaline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116446
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116446
SCANS=2243
51.023499	18059.480469
56.050098	9556.580078
57.0578	23723.509766
66.201897	8196.509766
77.039101	21744.130859
123.044701	77440.773438
166.086197	53335128.0
166.103302	2030086.0
166.110306	1588853.0
184.096893	427319.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116448
PEPMASS=184.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=adrenaline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116448
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116448
SCANS=2244
51.023602	13122.870117
57.057899	16701.259766
63.023602	10015.209961
76.696198	11255.790039
77.039497	31421.400391
123.0448	94598.59375
151.064407	16453.5
165.0802	14661.990234
166.086304	60308780.0
166.1035	2196870.0
166.110596	1828231.0
184.097107	1768970.0
184.117294	54592.320312
184.126099	47762.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116450
PEPMASS=184.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=adrenaline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116450
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116450
SCANS=2245
57.0578	21867.080078
77.038902	22430.349609
90.3834	11420.69043
96.091103	12926.089844
107.317299	14731.889648
123.044403	72985.039062
166.086105	43923048.0
166.103195	1689715.0
166.110199	1359437.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116452
PEPMASS=184.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=adrenaline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
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END IONS

BEGIN IONS
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PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116453
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116453
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BEGIN IONS
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COLLISION_ENERGY=N/A
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116456
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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166.651703	29203.869141
166.684296	59408.421875
184.096497	34052.800781
202.077393	337.76001
END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006116460
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116460
SCANS=2250
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184.096893	31537.519531
202.078003	683.23999
END IONS

BEGIN IONS
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PEPMASS=184.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
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INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116461
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116461
SCANS=2251
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184.095993	27589.390625
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116463
PEPMASS=184.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=adrenaline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116463
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116463
SCANS=2252
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187.1035	8682.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116465
PEPMASS=184.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116465
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116465
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116467
PEPMASS=184.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=adrenaline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116467
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116467
SCANS=2254
57.000801	8044.359863
123.044403	12837.919922
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166.682007	10630.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116469
PEPMASS=184.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=adrenaline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116469
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116469
SCANS=2255
61.857201	8282.320312
111.482399	8617.049805
123.044296	13331.459961
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166.375397	57984.460938
166.380295	53470.0
166.402802	17320.560547
167.089005	11902.360352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116471
PEPMASS=237.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbamazepine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)C=Cc3ccccc3N2C(=N)O
INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116471
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116471
SCANS=2256
72.286301	2983633.0
76.056099	3038648.0
77.246803	3246814.0
88.125298	3578814.0
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116.049202	8693348.0
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129.761902	3208147.0
149.441696	3153200.0
152.061798	22019990.0
163.427994	2944073.0
165.069702	61850700.0
167.072693	17307010.0
167.085999	14309930.0
167.975601	2998740.0
169.063995	3787507.0
173.501007	6031078.0
176.062897	3410243.0
177.070602	8511999.0
178.063904	7268821.0
178.079498	4512410.0
179.0728	127337296.0
190.065201	15808720.0
191.072906	44516300.0
192.080704	368515808.0
193.088501	274039488.0
194.096298	1479292032.0
194.127594	42836792.0
207.595596	3302287.0
220.075607	22252670.0
237.102295	690452992.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116473
PEPMASS=237.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbamazepine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)C=Cc3ccccc3N2C(=N)O
INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116473
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116473
SCANS=2257
51.739498	3544155.0
62.160702	3422962.0
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82.402802	4153903.0
91.054199	7830460.0
101.783997	3870616.0
117.057404	5378834.0
134.059906	4953974.0
152.061996	22969740.0
156.154602	4046773.0
165.069595	69831184.0
166.0784	5224790.0
167.072693	21513630.0
167.085999	20357910.0
168.080093	4622560.0
173.500702	11582030.0
176.062607	7967630.0
177.070007	10939630.0
178.065308	10443770.0
179.072693	144014096.0
190.064697	15260760.0
191.072906	44018940.0
192.080597	415241984.0
193.088394	312646112.0
194.0961	1514339968.0
194.127396	42278432.0
220.075394	24448580.0
237.102203	758339712.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116474
PEPMASS=237.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbamazepine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)C=Cc3ccccc3N2C(=N)O
INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116474
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116474
SCANS=2258
75.923698	3612229.0
83.433601	3625089.0
91.054199	4019506.0
116.049599	5286811.0
117.057297	9011401.0
122.229401	3815453.0
134.059906	4023042.0
152.061798	24254860.0
165.069702	86444224.0
166.065002	7334016.0
166.078506	6276140.0
167.072693	24022060.0
167.085907	20076330.0
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173.474503	20001690.0
176.063705	6177875.0
177.055695	5366642.0
177.070602	10501500.0
178.064606	10839500.0
178.079102	9200397.0
179.072693	145322704.0
190.064804	13599210.0
191.072693	54873248.0
192.080704	389669408.0
193.088501	318671488.0
194.096207	1463593984.0
194.127594	40244032.0
220.075806	22926170.0
237.102295	741858688.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116476
PEPMASS=237.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbamazepine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)C=Cc3ccccc3N2C(=N)O
INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116476
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116476
SCANS=2259
50.969002	3662591.0
57.634399	3406394.0
70.937103	3000728.0
71.047501	3293855.0
91.914703	3867607.0
110.134903	3422137.0
116.0495	7826621.0
117.057503	5751057.0
152.061798	20720300.0
153.634705	3681289.0
156.930893	3559581.0
165.069595	55831500.0
167.072693	18584770.0
167.0858	19047810.0
171.173004	3328334.0
173.474792	17822850.0
176.0625	6050233.0
177.070496	9450906.0
178.064606	7260742.0
179.0728	124552304.0
190.065308	11576720.0
191.072906	39000540.0
192.080597	320128512.0
193.088394	257536704.0
194.096207	1287634944.0
194.127594	35695688.0
218.973999	3987024.0
220.075897	15562820.0
237.102295	701790720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116478
PEPMASS=237.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbamazepine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)C=Cc3ccccc3N2C(=N)O
INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116478
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116478
SCANS=2260
52.521999	3106583.0
57.768299	3866766.0
78.296898	2790687.0
91.054398	4624190.0
108.965797	3539841.0
116.049202	8792068.0
117.057098	5178943.0
131.932693	3097771.0
134.060196	4162341.0
152.061798	19163310.0
165.069504	47997080.0
167.072693	16813420.0
167.085999	13443400.0
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176.062805	5540439.0
177.071594	6182359.0
178.064194	4458700.0
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190.065094	11143790.0
191.057999	3643687.0
191.072693	33172180.0
192.080597	265082208.0
192.101303	9553131.0
193.088394	215578704.0
194.096207	1115037056.0
194.127304	29915530.0
220.075806	16475000.0
237.102295	548446208.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116479
PEPMASS=237.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbamazepine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)C=Cc3ccccc3N2C(=N)O
INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116479
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116479
SCANS=2261
60.391899	2102439.0
71.857101	2305225.0
163.718796	2242346.0
173.498398	5382231.0
184.914795	2438184.0
192.080704	112475296.0
193.088699	7835901.0
194.096405	1849272960.0
194.118103	57114632.0
194.127899	54618420.0
220.075806	131050096.0
237.102493	7051374.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116481
PEPMASS=237.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbamazepine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)C=Cc3ccccc3N2C(=N)O
INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116481
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116481
SCANS=2262
62.4202	3430333.0
94.433197	3451077.0
173.499802	9515639.0
192.080597	148914000.0
192.1017	5993273.0
193.088394	9187199.0
194.096207	2331531008.0
194.127594	67537104.0
220.075699	171590208.0
220.101395	4321166.0
237.102402	10572430.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116483
PEPMASS=237.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbamazepine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)C=Cc3ccccc3N2C(=N)O
INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116483
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116483
SCANS=2263
90.540802	3995215.0
97.514397	3796079.0
146.189804	3949388.0
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192.080704	124262304.0
193.089401	6150263.0
194.096405	1975577984.0
220.075897	137078096.0
232.063995	3971149.0
237.103195	6849865.0
245.209793	4056572.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116484
PEPMASS=237.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbamazepine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)C=Cc3ccccc3N2C(=N)O
INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116484
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116484
SCANS=2264
74.469299	3414441.0
85.978699	3650168.0
121.145599	3599026.0
121.508598	3218170.0
140.047806	3405200.0
173.475601	17742770.0
190.882095	3363129.0
192.080704	108239800.0
193.0896	6095597.0
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194.096298	1770839040.0
194.117905	56635488.0
194.127701	50690992.0
220.075806	115162800.0
237.103195	6684246.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116486
PEPMASS=237.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbamazepine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)C=Cc3ccccc3N2C(=N)O
INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116486
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116486
SCANS=2265
66.0392	2158039.0
66.568001	2511849.0
121.115997	2399291.0
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152.513397	2955716.0
192.080902	47359320.0
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194.096405	859451328.0
194.118195	28560620.0
194.127594	22473160.0
220.075897	59399768.0
237.104507	3527403.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116491
PEPMASS=237.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbamazepine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)C=Cc3ccccc3N2C(=N)O
INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116491
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116491
SCANS=2266
65.038803	129392.0
77.039101	25341.640625
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91.054497	878661.875
91.170502	15255.990234
95.049202	35177.890625
115.055099	42040.519531
115.887703	14032.839844
116.049797	1058541.0
116.216599	14447.719727
116.891296	15822.070312
117.057602	729169.625
117.228203	13422.349609
128.050003	117339.101562
128.0625	101868.398438
134.060501	276788.6875
139.055405	52568.960938
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165.355804	50195.160156
166.065308	225868.203125
166.0784	386791.8125
166.804703	20341.210938
167.073196	1127692.0
167.086395	1290085.0
168.081207	204031.703125
169.065506	185239.59375
176.062698	367669.3125
177.057297	144893.0
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178.065506	360917.3125
178.078705	323104.40625
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183.080704	29142.720703
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192.387497	27847.980469
192.405502	16000.589844
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192.419006	28509.900391
192.440308	165310.09375
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192.768295	28146.060547
193.089401	11134340.0
193.341995	28133.070312
193.364899	52272.691406
193.389999	40607.078125
193.426498	33994.070312
193.450897	124603.796875
193.646896	17518.990234
193.670502	26380.720703
193.702393	97925.640625
193.722702	76209.15625
193.745193	704603.3125
193.776505	138875.90625
193.806198	57000.589844
193.827606	14172.120117
193.842804	25775.960938
194.096802	58554820.0
194.340302	32766.759766
194.377304	25001.529297
194.401199	104949.796875
194.427994	103871.101562
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194.461304	661281.125
194.483093	66581.421875
194.514008	49001.480469
194.535995	14406.730469
194.5522	16070.280273
194.834503	50154.488281
194.856293	27592.550781
195.080505	23628.810547
195.100204	71261.007812
196.075195	52389.460938
202.080307	421.679993
220.076508	616529.875
236.628906	58302.660156
237.102997	5179422.0
237.595093	42630.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116493
PEPMASS=237.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbamazepine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)C=Cc3ccccc3N2C(=N)O
INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116493
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116493
SCANS=2267
66.355202	1935558.0
85.265297	1573709.0
91.054001	1899851.0
97.6707	1480564.0
99.638496	1697772.0
108.798897	1607142.0
116.049103	3173842.0
117.056999	2993598.0
134.059998	2510955.0
134.547806	1856218.0
144.908295	1498024.0
152.061996	9232407.0
165.069794	25965500.0
167.072601	7269496.0
167.085907	7041598.0
177.069595	5095799.0
178.063202	2420566.0
178.078705	1905565.0
179.072693	38543460.0
190.064896	3613591.0
191.072906	10586970.0
192.080505	94760992.0
193.088394	71528464.0
193.744293	5359116.0
194.096298	388920704.0
194.441498	2208491.0
194.459198	3598907.0
220.075806	4625987.0
237.102005	61319768.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116494
PEPMASS=237.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbamazepine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)C=Cc3ccccc3N2C(=N)O
INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116494
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116494
SCANS=2268
72.974899	2404102.0
85.302902	1981740.0
90.859596	2399236.0
97.009804	2138502.0
137.0728	2197638.0
165.069901	6040409.0
173.493301	2154654.0
179.057907	2492872.0
179.072906	13763910.0
191.072403	2365986.0
192.080704	34111400.0
193.088593	22041690.0
194.096497	138342592.0
211.3461	2257080.0
237.102402	23687790.0
239.806702	2142494.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116496
PEPMASS=237.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carbamazepine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)C=Cc3ccccc3N2C(=N)O
INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116496
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116496
SCANS=2269
89.038696	63322.929688
91.054001	313187.90625
93.915497	27117.269531
94.865402	24761.369141
116.049202	401154.0
117.056999	258695.203125
128.050003	38880.910156
128.062195	47020.441406
134.059601	118302.296875
152.061905	805320.875
165.069702	2111325.0
166.064697	82625.210938
166.077698	215499.59375
167.072403	497835.09375
167.085693	642940.625
168.080307	108237.5
169.064499	96451.421875
173.497498	94870.632812
176.061707	144433.5
177.055801	68156.328125
177.069901	274995.1875
178.064896	151433.203125
178.078003	130529.601562
178.762894	42172.109375
179.072693	3624067.0
179.391998	55349.371094
190.065094	331762.5
191.072906	1128586.0
191.736801	117146.0
192.080704	9006178.0
192.417099	46981.449219
192.436996	101754.5
192.741806	83297.40625
193.088593	6714842.0
193.358902	55711.308594
193.446106	59639.050781
193.714005	41112.089844
193.746796	436816.59375
194.096298	35229408.0
194.421799	45126.441406
194.458405	380678.8125
194.838196	53945.460938
195.099503	76668.429688
196.074097	37108.058594
220.075699	391016.8125
236.630997	81274.882812
237.102097	7583808.0
237.563095	34286.460938
237.589203	62438.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116497
PEPMASS=253.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenytoin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C2(C(=NC(=N2)O)O)c3ccccc3
INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116497
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116497
SCANS=2270
54.410198	176826.296875
77.039001	442534.40625
79.054497	302643.6875
88.587196	173418.296875
89.0224	170419.203125
95.048798	1733437.0
104.049202	48397940.0
104.0578	3125259.0
104.061401	1738452.0
105.033203	2088263.0
105.044403	1052808.0
109.9655	147382.703125
119.145798	177245.09375
122.059502	491338.5
132.044098	2531477.0
136.0755	432191.3125
165.070099	539581.0
173.496307	563302.875
175.050201	2152234.0
182.096405	113820400.0
182.124405	3002399.0
183.082703	210030.40625
183.099792	692398.3125
210.0914	809329.3125
225.102402	17914980.0
236.070496	632892.3125
253.097305	13444270.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116499
PEPMASS=253.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenytoin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C2(C(=NC(=N2)O)O)c3ccccc3
INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116499
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116499
SCANS=2271
53.583199	231806.703125
60.919102	254523.09375
77.0392	644441.375
79.0541	550716.625
95.048798	2873475.0
101.051498	250495.09375
104.049103	70130624.0
104.0578	4395810.0
104.061302	2463548.0
105.033203	2798038.0
105.044296	1729567.0
122.059799	922076.8125
123.293503	239602.0
126.605797	273685.90625
132.044098	4008754.0
136.076004	625306.5
137.226898	240380.0
165.069901	939019.3125
173.476501	756789.125
175.050201	2680228.0
180.0811	449999.0
182.096405	150214400.0
182.124405	3998938.0
183.081604	284333.8125
183.100296	595514.6875
208.076096	606341.8125
210.091003	629478.8125
225.102402	19411210.0
226.636307	270027.1875
236.070496	617840.875
253.097305	14169820.0
256.263611	271045.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116501
PEPMASS=253.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenytoin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C2(C(=NC(=N2)O)O)c3ccccc3
INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116501
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116501
SCANS=2272
50.255001	286641.59375
52.080299	335990.8125
63.790401	380834.09375
72.039497	347815.09375
79.0541	547126.375
95.048798	2597858.0
104.049202	59137260.0
104.0578	3766841.0
104.061501	2119761.0
105.033302	1863369.0
105.044403	1609529.0
105.051598	467845.1875
122.060799	615390.875
132.044205	2759090.0
136.075806	531403.375
142.802399	361780.5
165.071106	776380.875
175.049805	2341993.0
180.804504	382217.0
182.096497	94895056.0
183.101196	499318.59375
210.092499	569397.3125
214.470001	322980.0
225.102493	17469690.0
236.070694	562786.3125
253.097397	12053270.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116503
PEPMASS=253.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenytoin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C2(C(=NC(=N2)O)O)c3ccccc3
INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116503
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116503
SCANS=2273
66.685204	287258.1875
77.038803	207548.90625
95.048798	1205703.0
98.388	244595.09375
104.049103	32032450.0
104.0578	2139871.0
104.061401	1196592.0
105.033096	1527356.0
105.044403	1033923.0
105.051498	287561.90625
122.059998	355586.8125
132.044006	1539978.0
136.076004	343616.59375
145.525894	257026.59375
173.500107	385496.0
175.050201	979308.375
182.096298	63950160.0
182.124298	1711582.0
183.099701	298439.1875
208.076508	288111.1875
225.102402	7242813.0
253.097198	6242352.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116505
PEPMASS=253.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenytoin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C2(C(=NC(=N2)O)O)c3ccccc3
INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116505
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116505
SCANS=2274
50.0154	15670.009766
51.023201	29303.740234
52.0187	10259.990234
58.417702	9156.469727
60.820702	7344.819824
69.545502	7895.370117
77.034599	8777.320312
77.038902	120446.703125
79.054001	134869.5
95.048897	573370.375
95.056503	43293.46875
103.042099	11033.929688
104.049202	13776540.0
104.0578	933391.875
104.061501	449743.8125
105.033302	539799.1875
105.044502	364808.0
105.052696	67429.03125
105.057701	12773.360352
122.059799	125064.5
132.044205	666810.6875
132.056396	32342.419922
136.075699	54798.628906
165.070099	147514.203125
167.074203	18221.330078
175.050201	566437.875
175.068207	19367.099609
180.080795	64971.53125
181.088394	47651.058594
182.096497	24883680.0
182.124496	624188.375
183.083099	19964.740234
183.099701	152613.296875
208.075806	46874.898438
210.091507	151249.0
225.102493	3996720.0
226.105392	23332.539062
236.070908	128837.703125
253.097397	3240640.0
254.100204	26792.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116507
PEPMASS=253.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenytoin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C2(C(=NC(=N2)O)O)c3ccccc3
INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116507
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116507
SCANS=2275
77.039803	297273.90625
82.851799	78309.851562
88.185799	88126.71875
104.050697	575656.3125
105.033401	586716.125
173.496094	174853.5
175.050293	7868996.0
175.076294	250324.09375
180.082001	193075.703125
181.089203	98978.742188
182.096497	62196460.0
182.124695	1750749.0
183.101395	165827.5
210.0914	404255.5
224.120102	79371.460938
225.102493	114078496.0
226.108002	177874.796875
236.070908	3352848.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116508
PEPMASS=253.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenytoin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C2(C(=NC(=N2)O)O)c3ccccc3
INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116508
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116508
SCANS=2276
67.995499	272758.3125
77.039597	275523.90625
77.4832	291257.40625
104.050598	740314.8125
105.033699	666032.125
175.050095	9036736.0
175.436493	314802.6875
176.369797	270397.3125
180.084106	274779.6875
181.086395	251037.90625
182.096405	62275240.0
182.115707	2101899.0
182.124405	1798637.0
198.141205	253223.203125
210.092499	478174.8125
225.102493	123034800.0
226.104996	381939.40625
236.070602	3416676.0
261.575195	275298.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116510
PEPMASS=253.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenytoin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C2(C(=NC(=N2)O)O)c3ccccc3
INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116510
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116510
SCANS=2277
78.097099	346293.0
109.911903	326962.8125
115.518204	291678.0
147.795807	319678.3125
173.477097	1006119.0
174.244202	302008.6875
175.050003	4290332.0
182.096207	34775940.0
182.115402	1495998.0
225.102203	68338648.0
236.070694	2039765.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116512
PEPMASS=253.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenytoin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C2(C(=NC(=N2)O)O)c3ccccc3
INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116512
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116512
SCANS=2278
77.039703	23371.130859
88.800201	7826.22998
90.633202	7556.609863
95.999603	7957.5
104.050598	54372.550781
105.033302	55277.359375
175.050095	762745.625
175.068207	30733.970703
180.082596	15886.139648
182.096405	5477538.0
182.115601	172501.59375
182.124405	151388.203125
183.099792	25436.210938
210.091507	31242.099609
225.102402	10434950.0
226.105301	32613.519531
235.206497	10142.25
236.070694	254294.296875
239.069305	17909.900391
253.097198	26125.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116513
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116513
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116513
SCANS=2279
53.0383	30073580.0
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240.112793	13078420.0
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250.097702	22109780.0
251.093399	86118976.0
252.1008	44891568.0
266.115387	7541541.0
267.124512	2836472064.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116515
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116515
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116515
SCANS=2280
50.551601	8167438.0
53.0383	36634248.0
67.041199	8641216.0
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93.044502	11313560.0
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107.059998	187862800.0
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184.086807	136570000.0
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196.088104	9972684.0
197.082108	146123600.0
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199.075607	13691570.0
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200.082703	8843735.0
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210.065796	49816920.0
210.089798	20622200.0
211.073898	26986330.0
211.098297	25540140.0
212.082703	24017740.0
212.103607	11022700.0
222.1035	10632090.0
223.097595	30921220.0
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225.077103	99905088.0
226.084793	917724224.0
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238.0849	18641480.0
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240.113602	14328740.0
240.352295	9898610.0
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250.097595	26573950.0
251.092896	80922760.0
252.100601	45650900.0
259.641296	8271318.0
267.124115	3364922112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116517
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116517
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116517
SCANS=2281
53.038399	26139030.0
53.041	9819833.0
62.066799	12249000.0
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250.098007	24089830.0
251.093506	95058416.0
252.100998	47375960.0
267.124207	3241818880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116519
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116519
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116519
SCANS=2282
51.724701	6949107.0
53.038502	27174160.0
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56.744999	8036093.0
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251.093002	74647856.0
252.100998	37544500.0
267.124298	2291374080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116521
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116521
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116521
SCANS=2283
53.038601	12737450.0
53.0411	6423128.0
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80.049103	96370800.0
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121.039299	11029420.0
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143.060898	8001520.0
144.067795	26542860.0
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159.056107	9442995.0
160.063004	21074810.0
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183.0802	14015710.0
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250.097702	14890370.0
251.092804	34996968.0
252.1008	29980620.0
267.124207	1460577024.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116522
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116522
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116522
SCANS=2284
80.049301	2546143.0
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125.070999	3188119.0
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143.060104	24362030.0
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159.055405	5335198.0
160.063004	14854470.0
161.070602	151821504.0
173.070694	12183190.0
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184.0867	15162420.0
191.084793	2918829.0
209.444901	2461172.0
210.066101	19258820.0
210.089996	8978115.0
211.076599	3898869.0
211.097595	19222840.0
212.081299	7702324.0
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222.104095	4211308.0
225.077393	17678340.0
225.101501	2918593.0
225.113602	5029893.0
226.0849	652280896.0
227.092499	56605352.0
228.075897	3482845.0
231.415405	2833211.0
235.073196	3031704.0
237.076996	8713325.0
238.085007	18713350.0
239.093399	9278140.0
239.128998	44120220.0
240.113098	14277980.0
248.105499	2786745.0
249.113403	147333904.0
250.097504	30997710.0
251.097	4968762.0
252.100601	33359130.0
257.105011	3184177.0
265.108398	2969504.0
267.124115	2651198976.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116524
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116524
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116524
SCANS=2285
87.726601	6076463.0
89.584297	6841533.0
107.060097	19180690.0
108.068398	11634630.0
121.075897	7388356.0
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142.081604	9243502.0
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144.067703	56010592.0
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160.062805	20674290.0
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184.087097	16008250.0
210.066193	29679310.0
210.087708	12705460.0
211.097397	20213210.0
212.081604	18038310.0
222.102905	7297248.0
225.077301	20218890.0
225.115005	13325050.0
226.0849	1047513984.0
227.092697	75454408.0
237.077194	22498520.0
238.083801	23665850.0
239.129196	67261856.0
240.113403	18874730.0
249.113495	263817904.0
250.097305	46458112.0
251.102905	6606845.0
252.100693	65384140.0
267.124115	3685805056.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116526
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116526
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116526
SCANS=2286
100.871902	8375877.0
104.797302	8897177.0
107.060402	16457960.0
110.214699	10251570.0
114.989098	9518423.0
124.062897	17445610.0
142.744293	11397040.0
143.060501	30836360.0
144.067902	26255860.0
147.091797	13185910.0
159.055496	10871500.0
160.063797	24067780.0
161.070801	199644192.0
173.070999	14911140.0
173.497299	21918290.0
184.087402	13656210.0
210.066605	23200540.0
211.097504	23035330.0
225.077896	12874810.0
226.085098	776900480.0
227.092697	66868100.0
238.085205	19858840.0
239.094894	19645130.0
239.129105	62203140.0
240.115906	11214270.0
249.113602	202227008.0
250.097794	37122960.0
252.1008	42666768.0
267.124298	2771695104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116528
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116528
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116528
SCANS=2287
76.915703	7890713.0
78.009903	7159885.0
89.537003	7183803.0
95.765297	7048262.0
143.061005	12373490.0
144.068695	21357490.0
154.289398	7667800.0
160.063004	12793070.0
161.070801	87154248.0
173.071396	8521664.0
210.066101	11770120.0
210.292694	8483086.0
211.097595	10104280.0
226.085007	361693600.0
227.093002	25792350.0
239.128799	30460580.0
249.113693	85321904.0
250.097702	19095680.0
252.100693	17429020.0
267.12439	1268760064.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116530
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116530
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116530
SCANS=2288
106.705803	4066107.0
107.429001	4035135.0
116.57	3538557.0
125.071999	4099263.0
143.060394	6716676.0
144.068298	10377080.0
148.113205	3727121.0
160.063507	6545099.0
161.070694	45115960.0
173.498093	9063942.0
184.087799	5329773.0
210.066803	4221308.0
211.099106	6839991.0
226.085098	195988400.0
227.093002	15301000.0
230.533905	3811774.0
239.129501	14419580.0
249.113907	41354680.0
250.098694	8903578.0
252.101898	9328117.0
267.124298	649128128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116531
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116531
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116531
SCANS=2289
80.049301	2546143.0
83.064201	1957947.0
107.059998	11711040.0
108.067596	6138000.0
109.076302	3870745.0
121.039398	2798617.0
121.075897	5735229.0
124.062599	10889660.0
125.070999	3188119.0
131.059692	2753857.0
133.076401	5219431.0
143.060104	24362030.0
144.067902	32367840.0
145.076294	5652382.0
147.091293	8434778.0
159.055405	5335198.0
160.063004	14854470.0
161.070602	151821504.0
173.070694	12183190.0
173.473495	4537638.0
184.0867	15162420.0
191.084793	2918829.0
209.444901	2461172.0
210.066101	19258820.0
210.089996	8978115.0
211.076599	3898869.0
211.097595	19222840.0
212.081299	7702324.0
212.104797	3722562.0
222.104095	4211308.0
225.077393	17678340.0
225.101501	2918593.0
225.113602	5029893.0
226.0849	652280896.0
227.092499	56605352.0
228.075897	3482845.0
231.415405	2833211.0
235.073196	3031704.0
237.076996	8713325.0
238.085007	18713350.0
239.093399	9278140.0
239.128998	44120220.0
240.113098	14277980.0
248.105499	2786745.0
249.113403	147333904.0
250.097504	30997710.0
251.097	4968762.0
252.100601	33359130.0
257.105011	3184177.0
265.108398	2969504.0
267.124115	2651198976.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116533
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116533
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116533
SCANS=2290
87.726601	6076463.0
89.584297	6841533.0
107.060097	19180690.0
108.068398	11634630.0
121.075897	7388356.0
124.063004	12598470.0
142.081604	9243502.0
143.060104	36814340.0
144.067703	56010592.0
145.076096	8854645.0
147.091507	16833090.0
159.055298	10791350.0
160.062805	20674290.0
161.070602	242125600.0
173.070602	9537347.0
184.087097	16008250.0
210.066193	29679310.0
210.087708	12705460.0
211.097397	20213210.0
212.081604	18038310.0
222.102905	7297248.0
225.077301	20218890.0
225.115005	13325050.0
226.0849	1047513984.0
227.092697	75454408.0
237.077194	22498520.0
238.083801	23665850.0
239.129196	67261856.0
240.113403	18874730.0
249.113495	263817904.0
250.097305	46458112.0
251.102905	6606845.0
252.100693	65384140.0
267.124115	3685805056.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116535
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116535
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116535
SCANS=2291
100.871902	8375877.0
104.797302	8897177.0
107.060402	16457960.0
110.214699	10251570.0
114.989098	9518423.0
124.062897	17445610.0
142.744293	11397040.0
143.060501	30836360.0
144.067902	26255860.0
147.091797	13185910.0
159.055496	10871500.0
160.063797	24067780.0
161.070801	199644192.0
173.070999	14911140.0
173.497299	21918290.0
184.087402	13656210.0
210.066605	23200540.0
211.097504	23035330.0
225.077896	12874810.0
226.085098	776900480.0
227.092697	66868100.0
238.085205	19858840.0
239.094894	19645130.0
239.129105	62203140.0
240.115906	11214270.0
249.113602	202227008.0
250.097794	37122960.0
252.1008	42666768.0
267.124298	2771695104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116537
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116537
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116537
SCANS=2292
76.915703	7890713.0
78.009903	7159885.0
89.537003	7183803.0
95.765297	7048262.0
143.061005	12373490.0
144.068695	21357490.0
154.289398	7667800.0
160.063004	12793070.0
161.070801	87154248.0
173.071396	8521664.0
210.066101	11770120.0
210.292694	8483086.0
211.097595	10104280.0
226.085007	361693600.0
227.093002	25792350.0
239.128799	30460580.0
249.113693	85321904.0
250.097702	19095680.0
252.100693	17429020.0
267.12439	1268760064.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116538
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116538
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116538
SCANS=2293
106.705803	4066107.0
107.429001	4035135.0
116.57	3538557.0
125.071999	4099263.0
143.060394	6716676.0
144.068298	10377080.0
148.113205	3727121.0
160.063507	6545099.0
161.070694	45115960.0
173.498093	9063942.0
184.087799	5329773.0
210.066803	4221308.0
211.099106	6839991.0
226.085098	195988400.0
227.093002	15301000.0
230.533905	3811774.0
239.129501	14419580.0
249.113907	41354680.0
250.098694	8903578.0
252.101898	9328117.0
267.124298	649128128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116540
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116540
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116540
SCANS=2294
53.0387	184846.0
65.038498	16678.75
65.519897	7956.140137
66.0336	14296.160156
67.041702	19729.279297
68.049301	8483.730469
78.033798	40064.078125
78.9151	8652.200195
79.041702	57865.238281
79.054298	15111.929688
79.956802	24006.310547
80.0494	1034265.0
80.145203	27461.929688
81.057297	14323.5
82.065399	9227.30957
91.054604	14324.900391
92.037003	24881.609375
92.0495	17353.039062
93.044701	51675.539062
94.052597	37456.828125
94.065002	15781.429688
95.060402	20691.029297
96.044403	98556.046875
102.174797	7782.870117
103.0541	9569.719727
103.509399	7921.5
104.049599	10067.669922
105.0448	122129.601562
106.052803	17608.980469
106.0653	29377.570312
106.917099	20953.220703
107.060402	873232.3125
107.201103	10187.330078
107.208397	22008.460938
108.068298	184201.0
109.076202	40164.578125
110.059998	24754.109375
116.040298	8357.820312
116.0494	26971.839844
117.057404	13923.360352
118.052902	11398.150391
118.064598	21768.460938
119.047401	16586.050781
119.060898	18089.869141
120.055298	17671.519531
120.080803	15263.639648
121.039703	89674.90625
121.076103	60228.859375
123.056099	13023.139648
123.079002	15364.879883
124.063103	52910.988281
125.070999	144893.90625
130.065002	9677.639648
131.060501	169859.703125
132.068207	26702.939453
133.039993	8963.700195
133.076004	50285.359375
134.059799	19294.230469
134.071396	61804.828125
135.054993	20723.25
143.060303	92113.28125
144.068207	187599.703125
145.075897	78085.296875
146.071304	23352.759766
147.078995	16543.080078
147.091797	63543.050781
148.050095	10153.240234
155.060593	38512.269531
156.068695	13011.419922
157.063507	10598.900391
157.076599	14373.780273
158.071594	36091.101562
159.055298	85058.34375
160.063202	156843.90625
160.087204	24684.179688
161.070999	343285.0
161.094498	15855.990234
169.063004	11856.709961
170.071106	56133.660156
171.079193	62045.351562
172.087006	27850.449219
173.071198	34640.140625
181.063095	21704.330078
182.071198	147842.296875
183.079102	104610.101562
184.086899	373079.40625
185.0578	22455.039062
185.073395	10402.549805
186.065994	17195.109375
187.060196	10372.349609
191.080505	10035.040039
195.091003	8101.040039
196.087494	18465.060547
197.060394	18863.509766
197.082306	291852.1875
197.728394	13434.169922
198.067093	59409.351562
198.090103	439593.5
199.074203	29856.119141
199.098099	25661.330078
200.081497	11407.0
207.078796	23112.689453
209.082703	29480.929688
210.066193	90112.617188
210.089493	34746.519531
211.074005	41955.25
211.097794	53579.988281
212.081604	41202.238281
222.102295	24785.609375
223.097702	44786.941406
224.105103	24402.990234
225.077194	144523.0
225.645599	24353.269531
226.0849	1461079.0
226.538696	18251.509766
227.092606	487021.1875
228.076096	23675.890625
235.075806	10496.94043
237.076904	79284.84375
238.085693	22829.009766
239.093094	44932.0
239.129196	58491.269531
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249.113693	85825.710938
250.096497	27687.740234
251.093307	88278.148438
252.100494	63643.328125
257.726898	8034.640137
266.560303	44318.820312
267.124207	3109541.0
267.709015	46304.960938
268.126495	12913.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116542
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116542
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116542
SCANS=2295
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215.774002	8252.219727
222.1026	22955.919922
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224.105103	21273.310547
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228.076004	21789.800781
235.074997	12382.769531
237.077103	67017.757812
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238.085403	18758.929688
239.093399	37722.859375
239.129593	48380.390625
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250.097504	26428.529297
251.093201	82738.070312
252.100906	52317.078125
255.582993	10440.480469
267.124603	2944342.0
268.12851	16935.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116544
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=nevirapine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116544
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116544
SCANS=2296
50.8601	7895.870117
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252.100098	45997.890625
267.123993	2620827.0
268.126007	16110.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116546
PEPMASS=267.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116546
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116546
SCANS=2297
53.035999	11510.799805
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268.127594	11796.55957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116547
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116547
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116547
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268.126312	14144.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116549
PEPMASS=277.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=chlorpropamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116549
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116549
SCANS=2299
50.015598	66033.59375
51.022999	63962.800781
53.001999	187901.0
53.005299	30611.560547
53.0135	11061.200195
53.016201	9166.549805
55.017799	24741.640625
58.065201	11253.230469
58.258598	9118.129883
60.076698	492679.40625
60.080601	13888640.0
60.0844	1879761.0
60.086201	546224.625
60.109402	21977.75
60.151402	10167.030273
61.084099	18608.419922
62.015301	9331.879883
65.038498	84980.1875
74.015099	60296.550781
75.022697	1361863.0
75.028099	126025.898438
75.030403	49647.320312
76.031403	36142.589844
76.938698	9389.099609
79.979897	256487.203125
79.985703	22999.699219
83.976303	12209.660156
84.983803	69075.351562
85.952599	10119.150391
86.059799	57885.140625
86.999496	78149.609375
93.033302	965754.625
93.040703	70848.039062
93.0439	30474.939453
94.0411	405624.5
94.048599	29170.369141
95.0495	19365.429688
98.999298	57823.660156
101.015099	32264.380859
107.049004	14530.349609
108.056602	9261.969727
109.991997	14744.419922
110.999702	2348969.0
111.009102	98510.359375
111.012901	74159.632812
111.0439	1147741.0
111.053497	68731.390625
111.057297	38095.140625
112.008202	12930.820312
113.014999	37150.25
121.039497	208967.5
125.059601	32605.609375
126.010399	190823.0
126.994499	180882.703125
128.002304	168174.703125
129.009995	15427700.0
129.022095	740938.875
129.026901	493542.5
130.013794	45984.570312
130.971405	44984.648438
131.014206	28858.230469
138.528702	18689.839844
139.0056	39449140.0
139.018997	1691970.0
139.024506	1226215.0
139.485901	18482.669922
140.002808	273574.09375
146.9673	14921.450195
158.968597	10156.299805
164.089005	10079.530273
173.9776	173913.296875
174.961502	23102540.0
174.988602	616764.125
175.641006	11161.790039
175.964493	84171.203125
191.988098	16810970.0
192.018997	468374.0
192.972198	52903.839844
192.991592	64205.679688
202.078796	652.710022
206.987595	30446.689453
217.966995	29009.320312
277.041412	3296740.0
278.046112	21445.810547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116551
PEPMASS=277.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=chlorpropamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116551
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116551
SCANS=2300
50.015598	88735.90625
51.0229	99466.757812
53.001999	244665.5
53.005001	39291.75
55.017899	39228.671875
60.076698	732338.375
60.080502	22733360.0
60.0844	3063694.0
60.086201	937782.125
60.9842	28498.789062
61.084	43692.269531
65.038399	117748.0
74.015198	68742.273438
75.022697	2149490.0
75.028	211415.296875
76.031403	64531.179688
79.017899	23355.919922
79.979797	432345.40625
79.985703	52507.070312
84.9841	81838.59375
86.0597	144311.59375
86.999397	135815.703125
93.033203	1404592.0
93.044098	51335.238281
94.041	602760.8125
94.048401	43336.671875
98.999199	93852.15625
99.006104	36068.910156
101.015297	58805.679688
109.992302	40845.359375
110.999702	3378375.0
111.009003	115625.203125
111.0131	96041.46875
111.0438	1771018.0
111.053398	101479.898438
113.0149	65920.140625
121.039398	409572.3125
124.423302	24318.189453
125.059601	48207.109375
126.010201	355842.40625
126.994301	358648.8125
128.002106	314130.40625
129.009903	25771650.0
129.021896	1211906.0
129.026901	823402.6875
130.013596	93564.429688
130.971497	72411.257812
131.014404	62296.679688
138.528397	39422.46875
139.005493	72064128.0
139.018906	3026074.0
139.024506	2280506.0
139.485794	30722.919922
140.002701	502590.09375
144.088196	22649.380859
146.966599	26432.269531
156.541397	25033.830078
173.496796	58094.03125
173.977493	349898.5
174.961395	43543720.0
174.988602	1182119.0
175.964493	171174.59375
191.9879	33218430.0
192.018997	962424.875
192.971893	94207.898438
192.991302	105965.601562
202.077499	808.98999
206.989304	52869.179688
217.968399	35871.730469
224.014801	35891.660156
234.035599	36603.179688
277.04129	6439959.0
278.04599	24127.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116553
PEPMASS=277.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=chlorpropamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116553
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116553
SCANS=2301
50.015598	104276.898438
51.0229	110302.296875
53.001999	274875.90625
60.076599	893636.8125
60.080502	26587790.0
60.084301	3501493.0
60.086102	991742.375
61.007702	40890.820312
61.084	39710.890625
65.038399	126950.203125
74.015198	127683.398438
75.022598	2238542.0
75.027901	196505.796875
76.031097	68299.78125
79.979698	467713.40625
84.983597	139719.0
86.0597	179986.09375
86.9991	141071.203125
93.033096	1550126.0
93.040497	103034.296875
94.041	699664.625
98.999199	108261.898438
101.015099	70803.046875
109.991501	32871.71875
110.999603	3891744.0
111.0131	100359.796875
111.043701	2113736.0
113.015099	70760.25
116.4627	29164.039062
121.0392	380679.6875
125.059799	72477.890625
126.010201	358963.1875
126.994202	430473.09375
128.001999	341766.5
129.009796	30402380.0
129.021805	1406920.0
129.026703	945974.625
130.013702	96667.953125
130.971497	105581.898438
131.014404	71824.34375
138.528793	43611.910156
139.005402	87184720.0
139.018707	3625257.0
139.024307	2644136.0
139.484695	43141.648438
140.002594	601150.625
146.966995	51161.539062
173.977295	493860.3125
174.961197	57262100.0
174.988403	1467608.0
175.639099	33339.140625
175.964493	176350.296875
183.762802	30621.769531
191.987793	40896280.0
192.0186	1110713.0
192.971802	147918.703125
192.991196	104800.796875
206.988297	69686.359375
217.968201	80237.773438
224.015106	63633.351562
277.041107	8527262.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116555
PEPMASS=277.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=chlorpropamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116555
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116555
SCANS=2302
50.015701	139454.40625
51.023201	87195.34375
53.001999	243280.90625
60.076698	952843.625
60.080502	25915700.0
60.0844	3550736.0
60.086201	1023739.0
61.084099	53913.761719
63.023201	55227.75
65.038597	144191.703125
72.224998	43998.308594
74.015198	123199.0
75.022697	2295238.0
75.028	218172.59375
76.031097	65874.703125
79.979797	404670.09375
84.9841	107376.203125
86.059799	158530.796875
86.999702	96905.132812
93.033203	1459310.0
94.041	633831.625
98.999702	85148.5625
101.015503	66491.257812
109.992401	53502.910156
110.999702	3727608.0
111.0438	2010194.0
111.057602	61553.621094
113.015404	97485.40625
113.023399	46792.640625
121.039398	409800.90625
125.0597	69155.0625
126.010201	383510.40625
126.994202	373174.90625
128.001999	310634.6875
129.009903	29031930.0
129.022003	1386449.0
129.026794	895204.125
130.013504	73038.960938
130.972107	75922.460938
139.005493	87425520.0
139.018997	3708008.0
139.024506	2612117.0
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140.002808	673735.3125
173.495407	86112.148438
173.977203	411577.40625
174.287994	45885.339844
174.961395	58040860.0
174.988403	1483390.0
175.964798	169422.796875
190.105499	57395.769531
191.988007	44010760.0
192.018997	1197861.0
192.974106	101339.398438
192.991302	148801.796875
206.987503	65149.089844
224.013794	117462.796875
224.570908	44149.609375
234.994507	49255.351562
243.025497	72501.632812
243.522598	54629.929688
277.041412	8915316.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116557
PEPMASS=277.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=chlorpropamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116557
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116557
SCANS=2303
50.015499	93414.648438
51.023102	82604.570312
53.001999	159559.296875
54.2449	37426.390625
57.500401	44554.320312
60.076698	643674.1875
60.080502	17947920.0
60.0844	2642620.0
60.086201	690712.6875
62.853699	47673.910156
65.038696	92445.976562
73.596497	43750.199219
74.015297	48232.78125
75.022598	1822043.0
75.028	189058.0
76.031303	104749.0
79.979698	366152.59375
81.976196	46320.75
84.983803	88140.890625
86.059799	119722.703125
86.999496	85528.726562
90.188103	43150.488281
93.033096	1038286.0
94.041	468318.90625
98.999298	110035.101562
105.0578	42368.429688
110.999603	2788898.0
111.008598	102282.5
111.043701	1522201.0
111.057602	64923.910156
121.039299	356873.0
126.010201	275519.90625
126.994102	299990.5
128.001999	225492.09375
129.009796	22240120.0
129.021896	1098428.0
129.026398	773990.125
130.013794	91606.453125
130.972504	64357.53125
139.005402	68269664.0
139.018906	3069924.0
139.0242	2037855.0
140.002594	479229.8125
172.664307	47030.011719
173.473495	120106.101562
173.977402	297105.40625
174.961304	42101680.0
174.980103	1325233.0
174.988098	1102639.0
175.964096	186157.796875
191.987793	32392890.0
192.018906	847719.375
192.971695	116257.703125
192.990799	144489.59375
223.682693	47277.738281
224.015396	99612.46875
229.220596	46300.070312
234.298706	44759.019531
270.135193	52797.5
277.041107	6796213.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116558
PEPMASS=277.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=chlorpropamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116558
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116558
SCANS=2304
71.686897	31438.140625
74.015602	45996.089844
74.200798	34522.089844
75.023903	195285.203125
76.031403	72779.171875
84.985001	40465.128906
85.592102	38284.0
88.750801	62344.570312
93.032997	48976.261719
101.059898	38876.128906
109.992798	41282.308594
110.991798	92260.046875
111.000504	1764951.0
129.009903	380714.0
139.005493	1603142.0
147.720596	42310.890625
158.967499	53497.558594
173.977295	296885.8125
174.961304	66009688.0
174.979996	2029242.0
174.988205	1763128.0
191.9879	151436000.0
192.018997	4129103.0
192.971695	151352.5
192.991806	66960.609375
206.989304	74061.898438
210.000397	74462.273438
210.9823	46152.140625
217.967804	99411.90625
224.014404	399620.3125
234.035095	46605.101562
234.993805	176715.90625
243.026794	80396.101562
243.522095	105759.398438
259.029602	121524.296875
277.04129	9692552.0
278.043915	899821.3125
283.296112	42683.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116560
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116560
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116560
SCANS=2305
69.069603	88962336.0
69.074203	10581420.0
79.054001	14551000.0
84.080399	44429780.0
84.836899	5855898.0
86.096001	29971750.0
90.623299	7264333.0
103.0541	18668570.0
105.033699	8402284.0
112.075302	78160712.0
115.053902	619952128.0
115.064102	34081120.0
117.069702	16749530.0
122.097	9036902.0
134.096802	9212718.0
135.043701	478259200.0
143.048798	381016896.0
145.064606	10692910.0
150.091705	13733300.0
151.098999	40536120.0
155.060699	10227170.0
159.043793	66275928.0
161.060501	15308530.0
171.043793	246189200.0
173.059402	99805632.0
173.4543	8164522.0
173.471497	22004420.0
175.075195	7865856.0
185.096603	11636140.0
201.054504	1485547008.0
202.0616	417.019989
286.144012	1383586944.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116562
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116562
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116562
SCANS=2306
69.069504	89418944.0
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143.048706	385318304.0
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173.059494	104521904.0
173.447601	8280457.0
173.464905	10679750.0
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185.096893	7528695.0
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201.054398	1544665984.0
202.059296	542.390015
215.107895	9948194.0
230.267502	7234144.0
286.143799	1430598016.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116564
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116564
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116564
SCANS=2307
62.464001	7068636.0
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201.054504	1517049984.0
201.087204	39014832.0
202.059204	479.450012
286.144012	1425054976.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116565
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116565
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116565
SCANS=2308
56.228901	7977966.0
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171.043793	262536896.0
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189.054901	9684108.0
194.898102	8583780.0
201.054504	1598540032.0
202.0616	430.0
286.14389	1488992000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116566
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116566
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116566
SCANS=2309
54.626099	6716478.0
69.069504	109008096.0
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86.033302	7168290.0
86.096001	37427540.0
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101.777901	7445180.0
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115.064003	37007120.0
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131.050003	9072479.0
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201.054504	1523394944.0
202.058807	479.0
215.106003	7829513.0
286.14389	1459923968.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116567
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116567
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116567
SCANS=2310
84.080597	10924600.0
86.096497	8807212.0
112.075203	26922300.0
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135.043701	172654592.0
137.064697	3824670.0
143.049805	7204019.0
150.091202	24003170.0
151.098999	12347100.0
161.059906	4461179.0
171.044006	14137990.0
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201.054504	3506375936.0
201.087204	88725664.0
202.058502	763.23999
203.070007	14544270.0
215.106598	15287720.0
218.118805	6165062.0
286.144104	19459420.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116568
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116568
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116568
SCANS=2311
73.278503	5378800.0
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201.054596	3784886016.0
201.087204	100114304.0
202.060501	421.890015
203.070999	13085710.0
215.107803	12636670.0
258.149902	7088624.0
286.144409	17398990.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116569
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116569
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116569
SCANS=2312
74.1633	7417011.0
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185.094696	6910322.0
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201.054504	3888918016.0
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235.773499	6830507.0
286.144501	16227880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116570
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116570
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116570
SCANS=2313
84.080704	10944900.0
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203.069397	21404870.0
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280.349304	7357081.0
286.144104	23374170.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116571
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116571
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116571
SCANS=2314
76.483597	6347872.0
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159.044403	5845345.0
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201.054596	4175811072.0
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202.059296	530.900024
203.070602	13478110.0
203.456406	6051579.0
215.106506	18541910.0
286.146912	11670900.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116572
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116572
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116572
SCANS=2315
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65.039001	60126.390625
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171.345505	134293.40625
172.050507	82264.210938
172.764694	82019.773438
173.060196	5615594.0
173.364594	56496.820312
175.076294	38195.839844
184.077194	74455.007812
185.060196	61475.570312
185.096497	380258.59375
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200.280701	60807.070312
200.651199	98666.179688
200.684799	739673.3125
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201.398697	59538.800781
201.415207	133698.0
201.439407	562527.375
201.853607	68553.21875
202.059296	509.730011
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203.070602	124879.296875
215.107605	250242.203125
218.118805	95578.046875
258.149902	43271.160156
285.515686	189802.796875
286.144897	19287920.0
286.796906	149695.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116573
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116573
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116573
SCANS=2316
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201.054901	198006400.0
201.438705	2223449.0
224.843307	1477123.0
286.144287	52008800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116574
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116574
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116574
SCANS=2317
69.069504	18068960.0
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84.080498	8518952.0
86.0961	7148269.0
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99.323799	2231000.0
103.0541	2437962.0
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115.053802	100806400.0
117.069603	2733699.0
135.043793	82740872.0
143.048798	49145880.0
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150.090302	2505259.0
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159.043503	11247260.0
171.0439	29019640.0
173.059402	13980200.0
200.681	2023130.0
201.054596	171092000.0
286.144104	35628512.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116575
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116575
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116575
SCANS=2318
55.0177	204615.59375
55.5051	70045.242188
67.054298	221760.796875
68.994598	93198.867188
69.069801	4632883.0
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70.065002	160938.09375
77.038498	234599.796875
79.0541	675648.5
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80.0495	95021.953125
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84.0755	122978.0
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91.0541	92559.648438
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103.054199	867651.8125
105.033401	290695.1875
105.044998	182058.09375
109.052299	97064.59375
112.0756	3171910.0
114.883003	129602.203125
114.893097	490706.90625
115.0541	29905550.0
115.204803	95534.078125
115.220901	468073.5
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131.048996	215146.09375
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134.838593	218143.703125
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202.059692	270.51001
215.106598	110210.796875
285.509003	81507.1875
286.14389	8584224.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116576
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116576
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116576
SCANS=2319
55.017799	101376.101562
68.994904	37020.261719
69.069801	1700629.0
69.147202	37454.511719
70.065102	67489.40625
72.2771	31339.539062
77.038597	113041.601562
79.0541	242247.703125
80.049202	32693.220703
81.057602	81250.929688
84.0756	57698.828125
84.080704	781573.375
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103.054199	302321.0
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105.044601	76371.15625
109.052101	35657.769531
112.0756	1188544.0
114.893402	162787.296875
115.0541	10313670.0
115.220497	122486.898438
117.069801	416200.8125
122.095703	51285.5
127.054298	64412.789062
131.0495	54292.851562
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142.825897	88863.960938
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151.099197	535536.625
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196.917007	35053.941406
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201.4375	73126.953125
202.059799	236.210007
215.107193	45544.328125
286.14389	3417488.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116577
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116577
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116577
SCANS=2320
84.080704	3988184.0
86.0961	2630695.0
112.075302	9150120.0
112.279404	1136428.0
115.054703	2104534.0
130.824005	1285929.0
135.043793	37869200.0
143.048798	2067643.0
144.8573	1226434.0
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150.090897	3788231.0
151.099106	2074090.0
171.043594	4321696.0
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200.666306	1871860.0
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201.054596	824472832.0
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201.433594	13061530.0
202.057999	425.320007
203.070496	2914910.0
215.106201	4123592.0
286.144501	6212659.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116578
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116578
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116578
SCANS=2321
93.791199	2030564.0
102.042198	1899896.0
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135.0439	16755260.0
159.897003	1886995.0
162.695801	1878019.0
173.059296	5785599.0
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203.072296	2151974.0
215.1064	1962442.0
286.14621	2154022.0
292.155914	2010638.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116579
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piperine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116579
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116579
SCANS=2322
78.502098	43524.191406
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134.096207	69562.90625
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201.054596	60511160.0
202.057602	817.650024
203.070007	296870.0
215.106796	265737.1875
216.469498	48969.070312
218.117401	49770.070312
263.383514	53440.378906
286.144409	775200.875
287.147308	87604.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116580
PEPMASS=303.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quercetin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
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INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116580
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116580
SCANS=2323
54.692501	298436.6875
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201.054504	8614892.0
205.049194	980555.625
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211.038696	585749.125
213.054993	440693.0
217.048904	358381.59375
219.029205	457271.8125
219.065308	1095849.0
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232.035995	395731.90625
239.036301	297157.90625
239.733093	333398.8125
245.045898	517485.09375
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257.044708	8295954.0
258.0495	281200.1875
274.047394	2510510.0
275.054291	529750.1875
285.039795	4156244.0
286.045197	303637.59375
303.05011	177578592.0
304.053192	3830106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116581
PEPMASS=303.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quercetin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116581
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116581
SCANS=2324
51.630001	375306.0
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153.018005	22560860.0
153.033096	763977.875
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163.038803	2380867.0
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166.025803	957731.375
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201.054596	8352330.0
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207.006393	445233.09375
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228.042892	932530.3125
229.0495	17537190.0
237.756104	371688.40625
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285.009613	454838.40625
285.039795	4711437.0
303.050201	203838896.0
304.053101	4322288.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116582
PEPMASS=303.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quercetin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116582
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116582
SCANS=2325
55.017899	502516.3125
57.0602	361341.5
61.069599	415571.90625
65.038498	817480.8125
67.017601	594602.375
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121.028099	4202041.0
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127.039001	984125.8125
131.050201	865248.1875
133.028397	598524.375
135.044495	826905.875
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145.027802	582411.375
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153.018005	25676030.0
155.048996	3763997.0
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205.049896	941064.875
207.028595	594254.375
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219.029297	611723.375
219.065598	799041.125
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275.056213	741032.125
285.040009	4342544.0
303.050293	215682800.0
304.053589	3408365.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116583
PEPMASS=303.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quercetin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116583
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116583
SCANS=2326
55.0177	535568.625
65.285797	415828.1875
67.018097	553079.5
67.0541	507897.0
68.996902	2990482.0
71.039101	418828.8125
78.386803	530956.8125
81.033203	1444763.0
81.0382	458256.0
93.033699	540483.375
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105.033699	520829.0
109.028	1758344.0
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121.028	2327735.0
123.0438	1022145.0
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131.049606	718880.625
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145.064194	1229627.0
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153.018005	18354630.0
153.033005	765301.375
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187.039001	1267849.0
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201.054703	7065304.0
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211.0401	794443.625
219.029999	781284.5
219.065201	452809.5
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239.035202	833607.375
245.0457	631399.5
246.051193	429278.59375
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275.057404	662105.875
285.039795	3203282.0
303.050415	159064192.0
304.053802	2985413.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116584
PEPMASS=303.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quercetin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116584
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116584
SCANS=2327
55.017899	505359.8125
67.017303	408361.5
67.054199	391559.90625
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69.001404	666688.375
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81.033096	907557.5
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115.053902	467205.1875
117.07	627011.1875
119.087196	386738.3125
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123.021202	324780.6875
123.043503	991176.125
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153.017899	15022910.0
153.033203	465992.5
155.048706	2579322.0
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160.051895	302027.1875
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285.039795	3247692.0
286.049408	504721.0
303.05011	127563400.0
304.053314	2312870.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116585
PEPMASS=303.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quercetin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116585
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116585
SCANS=2328
109.028198	786892.875
109.036201	303222.90625
111.0075	2270303.0
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121.028198	2646311.0
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127.038902	331622.3125
137.023102	7352171.0
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149.023102	3217134.0
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160.3302	224660.40625
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166.199493	202830.296875
173.059601	344768.3125
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183.0289	2990538.0
187.038498	803498.125
191.033707	598955.1875
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193.050797	352971.59375
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199.595596	240408.796875
201.054901	3252250.0
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207.030197	249652.40625
213.054596	2257120.0
215.033798	897051.1875
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219.029099	1154983.0
219.065308	1426260.0
229.049698	25386980.0
239.034607	624641.5
241.050507	320785.8125
247.060394	10642620.0
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261.041595	264689.90625
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275.055511	4102202.0
285.039795	18440970.0
303.050507	145266704.0
304.053497	2784756.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116586
PEPMASS=303.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quercetin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116586
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116586
SCANS=2329
83.262901	356863.1875
96.185699	349553.8125
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127.799797	334922.1875
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137.902603	373023.3125
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153.018005	5994577.0
161.059906	975953.875
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213.054993	991893.375
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219.0298	910288.375
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275.055511	3211681.0
285.039703	15096970.0
303.050293	95955136.0
304.054413	1331808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116587
PEPMASS=303.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quercetin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116587
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116587
SCANS=2330
89.292198	413955.59375
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111.007401	1291399.0
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275.054993	2620069.0
285.039886	11715090.0
303.050507	71698256.0
304.055115	901943.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116588
PEPMASS=303.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quercetin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116588
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116588
SCANS=2331
85.3741	191919.5
100.938301	217099.203125
109.028503	355592.3125
111.0075	1201786.0
121.028099	1058347.0
127.296799	226554.703125
137.023102	3434370.0
149.023407	1225371.0
153.018005	2545630.0
161.059906	460555.90625
163.039093	979305.875
165.018097	8123125.0
166.026001	619042.875
172.783798	213393.296875
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175.299194	244979.90625
183.028702	1086488.0
187.039093	374303.3125
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195.0289	1035602.0
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213.053802	629539.5
215.036102	314129.90625
218.742905	290021.3125
219.029907	386715.59375
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275.055206	1901562.0
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286.044708	221088.0
295.993408	210884.203125
303.050507	46072460.0
304.054291	724498.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116589
PEPMASS=303.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quercetin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116589
SCANS=2332
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116590
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PI=PI
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006116590
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N
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SPECTRUMID=CCMSLIB00006116591
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116592
PEPMASS=315.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N
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SPECTRUMID=CCMSLIB00006116592
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116593
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N
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SPECTRUMID=CCMSLIB00006116593
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116593
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=PI
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INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N
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SPECTRUMID=CCMSLIB00006116594
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116595
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Progesterone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
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INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116595
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116595
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116596
PEPMASS=315.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00006116597
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006116598
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116599
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N
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SPECTRUMID=CCMSLIB00006116599
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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SPECTRUMID=CCMSLIB00006116600
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006116603
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116603
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116605
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116605
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286.814087	6893638.0
303.752991	6630625.0
315.075195	6852983.0
332.070587	682017920.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116607
PEPMASS=332.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piroxicam - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116607
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116607
SCANS=2347
74.454498	7111846.0
78.033699	20941960.0
94.052498	8611500.0
94.607597	7679031.0
95.059998	1504376064.0
95.067703	103029296.0
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96.043999	195427696.0
96.051598	13587380.0
96.5783	6410465.0
105.044899	12516310.0
107.0606	11290990.0
121.039299	871898368.0
121.050201	42183128.0
121.054703	33379470.0
123.055	21717860.0
134.018295	7298346.0
135.055695	7370252.0
136.086899	23216360.0
137.005707	8622226.0
142.381104	6438825.0
149.057602	19620430.0
153.000305	35204160.0
162.066406	16922620.0
164.016296	14316400.0
164.081696	326594592.0
164.098404	13561310.0
168.995407	27677010.0
173.475098	24138560.0
210.022095	28817340.0
259.838409	7995023.0
332.070404	566812928.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116608
PEPMASS=332.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piroxicam - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116608
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116608
SCANS=2348
52.9058	7695413.0
78.0336	16200210.0
84.169601	7025686.0
84.678703	6157553.0
89.109901	6524396.0
95.059898	1222562944.0
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95.070702	42768688.0
96.043999	164597504.0
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105.0448	9322324.0
106.261597	8351747.0
107.060303	13753110.0
109.0103	7856936.0
110.533203	6877474.0
121.039299	695046720.0
121.050102	33740312.0
121.054298	22546880.0
123.054802	27180360.0
135.055099	7729333.0
136.086502	19167710.0
149.058105	12970420.0
150.185593	6453227.0
153.000107	19278750.0
154.529404	6762609.0
162.066696	13643720.0
164.016998	12852360.0
164.081497	245618000.0
168.995407	14665460.0
173.497299	20204080.0
210.021301	19539530.0
231.641098	8812551.0
246.200195	5946392.0
332.07019	524102912.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116610
PEPMASS=332.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piroxicam - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116610
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116610
SCANS=2349
91.9403	1489619.0
95.060097	138625600.0
95.067802	17894940.0
107.060402	3307658.0
107.067902	1580585.0
121.039398	246689696.0
121.050201	20746400.0
121.055199	9448568.0
123.055099	12225060.0
135.054596	3011642.0
136.086594	8000514.0
136.097	2506665.0
142.425095	2280282.0
149.058105	9702239.0
162.066696	2431798.0
164.081802	437494784.0
164.098999	22441770.0
164.106094	14573890.0
195.014603	2268936.0
196.000504	2071070.0
212.649796	2393422.0
276.461914	2270730.0
315.04541	3132513.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116612
PEPMASS=332.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piroxicam - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116612
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116612
SCANS=2350
95.060097	173963600.0
95.067902	23077500.0
99.1754	3493402.0
99.661003	2941737.0
102.249199	3476665.0
121.039398	322727008.0
121.050201	30375410.0
123.055099	17991640.0
136.087402	11337040.0
138.070007	4183680.0
141.969498	4801085.0
149.059006	12534000.0
162.911896	6676890.0
164.081802	518741312.0
164.106003	18859380.0
299.573608	5748067.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116613
PEPMASS=332.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piroxicam - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116613
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116613
SCANS=2351
89.897697	3183034.0
95.060097	158340400.0
95.067398	18725550.0
107.061302	4950462.0
111.780403	5545123.0
121.039398	306074400.0
121.050201	25948880.0
123.055702	10851630.0
136.087494	10073760.0
149.058395	11687190.0
160.667603	6667327.0
164.081802	539194176.0
164.099106	29005060.0
173.477295	22889840.0
184.550598	7158708.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116614
PEPMASS=332.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piroxicam - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116614
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116614
SCANS=2352
87.419998	3453566.0
89.268997	2999419.0
95.059998	100889696.0
95.067398	13236550.0
109.264702	4270668.0
121.039299	220871904.0
121.050201	19837770.0
123.055901	11778070.0
149.059296	8380880.0
152.346298	5075049.0
164.081696	407933088.0
173.026993	5485302.0
173.497696	23388980.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116615
PEPMASS=332.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piroxicam - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116615
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116615
SCANS=2353
95.059998	67712288.0
95.067299	8999020.0
113.924599	3003066.0
117.369202	3364251.0
121.039299	122205800.0
121.050102	11321270.0
123.055397	3869737.0
130.944107	4221394.0
164.081696	220045904.0
206.299301	4304473.0
209.893097	4743073.0
241.201996	4824062.0
250.157806	5902107.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116616
PEPMASS=332.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piroxicam - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116616
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116616
SCANS=2354
50.0154	103618.296875
51.022999	1005228.0
52.018398	77123.8125
53.0387	75178.820312
58.028801	583605.5
62.210899	65980.296875
65.038803	104176.703125
77.038002	130378.5
78.033897	4196581.0
78.126099	102627.898438
85.011497	110618.296875
91.054298	445430.3125
94.052696	887835.5
94.817802	146646.90625
94.905296	104813.5
94.910797	85981.632812
94.920799	275610.5
94.928101	472188.90625
94.939697	5877829.0
94.953796	271707.8125
94.960899	316434.1875
94.969704	439167.8125
94.977402	176621.796875
94.984596	156301.203125
95.060402	298736992.0
95.139999	203192.796875
95.1474	255838.90625
95.155403	296237.59375
95.163902	322844.90625
95.169403	259629.203125
95.177498	1633059.0
95.185402	4162620.0
95.191399	500755.40625
95.197403	213601.203125
95.203903	196014.296875
95.301697	95438.59375
95.307899	120299.601562
95.921799	758330.3125
96.044403	37564552.0
96.163498	196036.203125
96.171402	535149.375
97.010597	919901.625
104.025902	377954.40625
105.0336	954006.0
105.0448	2447684.0
107.060501	2610969.0
109.010803	2030984.0
113.005402	258786.203125
117.057297	281494.40625
118.065201	263170.6875
119.060799	189298.09375
120.021599	115083.101562
120.839401	121723.796875
120.850098	236974.5
120.866302	2447852.0
120.886497	100937.796875
120.896202	147375.40625
120.909302	182723.796875
121.039703	141125200.0
121.1539	87643.390625
121.165497	139166.90625
121.1754	130507.398438
121.188301	136865.40625
121.208	706137.125
121.219299	1698346.0
121.2286	193277.796875
121.235802	79650.023438
122.042099	86836.523438
123.055397	4425718.0
125.005798	546584.1875
128.049896	117169.703125
133.039703	87189.46875
133.051407	116319.398438
135.055496	1308555.0
135.998093	143060.203125
136.020905	94863.546875
136.087204	2830630.0
137.005798	1353691.0
140.999405	79355.726562
146.060196	764162.875
148.050797	950321.8125
148.076004	223629.796875
149.0345	127583.398438
149.058701	1981982.0
151.992798	227878.296875
153.000702	3827578.0
162.066498	1861786.0
163.074493	622137.625
163.808594	534523.8125
164.0168	1934387.0
164.082108	33492020.0
164.348495	154160.0
164.365906	377778.3125
165.001099	133648.5
166.032196	107253.703125
168.995804	2296010.0
182.027206	300719.0
194.027298	587224.0
202.077606	431.100006
210.022598	1913380.0
245.0392	86912.921875
256.029907	68752.867188
332.070709	4021049.0
333.113403	64861.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116617
PEPMASS=332.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piroxicam - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116617
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116617
SCANS=2355
50.216801	1873036.0
51.570599	1848539.0
53.072102	2476516.0
67.9711	3006666.0
71.163399	2528318.0
78.033699	4812143.0
78.9375	2224709.0
94.939301	7620713.0
95.059998	409120192.0
95.184402	6408517.0
96.0382	2502788.0
96.043999	46625392.0
107.060303	2732656.0
120.865402	4074227.0
121.039299	199411296.0
121.219002	2301722.0
123.055397	6123618.0
123.653999	2384098.0
136.086807	4968227.0
149.058395	2621469.0
153.000595	4186891.0
164.015701	3516801.0
164.081696	61106820.0
168.995407	3621114.0
177.022705	2429724.0
195.620804	2559782.0
210.021606	4120604.0
264.492889	2242647.0
265.675415	2416587.0
290.90799	2594511.0
325.770996	2495709.0
332.073792	6178558.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116618
PEPMASS=332.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piroxicam - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116618
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116618
SCANS=2356
52.223598	1227007.0
77.692497	1559061.0
95.060097	89528632.0
96.044098	12302800.0
102.232399	1338249.0
111.170097	1226798.0
121.039398	45051160.0
152.999802	1734357.0
164.081696	11084780.0
168.540497	1439401.0
198.854507	1469051.0
258.890808	1338986.0
272.353912	1545289.0
277.010712	1375160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116619
PEPMASS=332.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Piroxicam - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116619
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116619
SCANS=2357
91.995399	33484.550781
93.275002	38649.449219
94.052399	43322.910156
94.940697	644641.125
95.059998	22271380.0
95.176102	139385.796875
95.183502	597122.1875
95.306099	38819.429688
96.044403	49612.710938
105.044502	330196.8125
105.051201	64791.738281
107.059998	505716.8125
120.857201	100895.203125
120.867996	1132190.0
121.039299	45150752.0
121.2006	69461.976562
121.2061	166049.0
121.216797	1045127.0
123.054901	1940489.0
133.039795	93903.40625
135.054993	553764.8125
136.086594	1279411.0
148.0504	103379.0
149.046402	97124.023438
149.058105	1480167.0
153.000504	48157.28125
162.065796	257293.796875
163.073807	332527.3125
163.7603	51169.449219
163.793594	153778.59375
163.811203	1452198.0
164.081604	67497608.0
164.344604	305196.6875
164.361694	1248755.0
166.268799	64547.46875
194.026901	181865.40625
210.021698	153664.296875
212.036804	63899.78125
217.3284	62094.449219
221.355301	58174.660156
256.028809	81234.570312
296.049103	194085.703125
304.075012	76275.007812
314.060211	374847.8125
315.044312	429967.8125
331.290009	82165.726562
332.070801	3884576.0
333.073486	3781277.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116620
PEPMASS=337.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dicoumarol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116620
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116620
SCANS=2358
52.905201	262790.90625
57.588001	221116.5
65.038597	379516.6875
65.378502	221901.796875
66.279701	213501.0
68.996902	894488.375
69.000603	250644.59375
73.309898	192636.703125
79.053902	2116570.0
91.053802	3142921.0
95.048798	5260611.0
95.056297	427179.5
95.507301	217807.40625
105.044502	789513.125
107.048698	5686505.0
115.771004	224468.5
119.048698	967278.3125
121.028099	15940310.0
121.039001	1245127.0
139.0392	234252.0
163.038696	137753696.0
163.055893	4325091.0
163.063095	3865885.0
164.042099	709439.1875
175.038696	17699900.0
207.064896	680811.125
244.816101	210551.0
290.329987	243400.5
337.071198	20916680.0
337.214203	691068.5
338.074005	301735.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116621
PEPMASS=337.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dicoumarol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116621
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116621
SCANS=2359
65.038597	627646.875
65.256104	309875.3125
68.996902	1942282.0
77.039001	380354.8125
79.053902	2897806.0
91.053902	5520393.0
91.060898	466238.59375
93.033501	412717.8125
95.048798	7671742.0
95.056198	558972.6875
98.339401	249169.90625
103.477097	269120.59375
105.044296	1208552.0
107.048798	8516850.0
108.920601	283664.09375
111.043999	340131.6875
119.048599	1373731.0
121.028099	25351780.0
121.039001	1514262.0
121.141701	261588.59375
139.039001	494988.5
147.044495	485052.8125
163.038696	206193696.0
163.063202	5660400.0
164.042404	1055108.0
175.038803	28355630.0
177.884995	294262.8125
207.064896	1356934.0
208.578598	275765.6875
300.812103	266885.40625
337.071106	26918370.0
337.213013	533328.3125
338.073792	448742.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116622
PEPMASS=337.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dicoumarol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116622
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116622
SCANS=2360
65.038498	405671.40625
68.996696	1158859.0
79.053902	1631199.0
91.053802	2602891.0
95.048798	4596339.0
96.947197	385519.3125
105.044998	502155.59375
107.048698	4704188.0
119.0494	602589.6875
121.028	14974600.0
121.038696	796644.375
157.5327	413946.09375
163.038696	151240304.0
163.063095	3994516.0
164.042099	1032668.0
173.497696	815844.0
175.038696	19269260.0
207.064896	549774.625
219.049606	386271.0
337.071198	23311790.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116623
PEPMASS=337.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dicoumarol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116623
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116623
SCANS=2361
65.038498	419759.3125
67.323799	346837.3125
68.996803	1513794.0
79.054001	2503067.0
79.881699	352404.40625
91.053902	4163455.0
95.048798	6897390.0
95.056198	497657.5
99.499397	382630.8125
105.044296	1107572.0
107.048798	8022940.0
119.048599	1188931.0
121.028099	23151030.0
121.039101	1774296.0
139.039505	547887.125
163.038696	170127392.0
163.063095	4914511.0
164.042801	897298.625
173.499893	732003.8125
175.038803	21755890.0
184.560104	409405.5
190.920593	394125.0
207.066696	856574.8125
255.677704	405354.8125
328.097809	409153.40625
337.071106	25505370.0
337.216797	590840.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116624
PEPMASS=337.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dicoumarol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116624
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116624
SCANS=2362
54.304001	247000.0
59.328701	188858.796875
65.038696	234444.796875
68.996803	1114165.0
79.053802	1538153.0
91.053902	2658171.0
91.201599	181926.5
93.0336	266729.59375
95.048698	3954227.0
105.044502	739345.3125
107.048698	4420145.0
111.043701	281866.09375
119.048698	701464.3125
121.028	13640760.0
121.038902	795836.8125
139.039703	301926.09375
163.038605	114571296.0
163.063202	3435521.0
164.041901	1069042.0
173.500305	402068.59375
175.038696	14467840.0
207.064896	596334.6875
337.071014	16515020.0
337.214691	787228.8125
338.076813	275311.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116625
PEPMASS=337.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dicoumarol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116625
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116625
SCANS=2363
92.934097	103634.101562
93.970901	155513.59375
112.506203	151962.59375
117.674103	150099.0
119.049698	160281.5
121.028099	1525580.0
123.043404	169486.40625
137.663605	179763.59375
163.038803	158600096.0
163.055695	8799737.0
163.062698	5445031.0
163.882706	181662.296875
164.042297	1274271.0
173.498795	356543.90625
175.038696	596813.5
193.965607	219760.203125
252.826508	221549.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116626
PEPMASS=337.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dicoumarol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116626
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116626
SCANS=2364
87.887001	160722.5
92.851196	209470.5
121.028297	1650800.0
121.834999	242924.09375
163.038895	167632496.0
163.055801	9395320.0
163.062698	5545338.0
164.042206	1614752.0
173.474304	466713.40625
175.039093	762522.5
185.165298	318851.1875
282.604095	411890.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116627
PEPMASS=337.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dicoumarol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116627
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116627
SCANS=2365
98.001297	187654.90625
102.539101	168999.5
109.204697	163797.09375
113.4384	180631.90625
115.2043	176292.203125
121.028099	1242255.0
142.716202	217240.703125
148.011597	251520.5
163.039001	128074096.0
163.055801	7195892.0
163.062805	4363184.0
164.042297	1025833.0
173.476395	1078628.0
175.039398	551413.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116628
PEPMASS=337.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dicoumarol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116628
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116628
SCANS=2366
102.153297	113133.703125
103.729202	100902.5
112.551903	128544.703125
113.4785	138028.09375
121.028397	534996.875
139.124496	171158.40625
152.394699	165090.5
163.038895	41864760.0
163.055801	2308240.0
163.062698	1410282.0
164.042801	404774.8125
175.039307	203378.703125
208.847595	170561.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116629
PEPMASS=352.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Meloxicam - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116629
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116629
SCANS=2367
52.1021	4787219.0
56.470001	5514531.0
66.651703	4557984.0
73.0103	115240496.0
74.133797	4858414.0
88.021202	39557500.0
109.010902	10316570.0
112.331497	4755354.0
113.016701	9675759.0
114.000801	8794442.0
115.032097	2354158080.0
115.042198	135054896.0
115.046303	79875984.0
127.0326	8486353.0
137.006104	9414712.0
141.011398	840109696.0
141.025208	33478630.0
141.030701	23799640.0
153.000305	38586420.0
164.016495	11268770.0
168.996704	7561300.0
173.454407	6242272.0
173.468796	8464545.0
173.522598	5156618.0
180.697296	4952970.0
184.053802	42290152.0
194.026794	18935100.0
210.021393	8461111.0
235.562195	5579352.0
245.069794	5145298.0
279.570496	4785343.0
306.684113	4644356.0
311.992706	4647862.0
352.042694	322757408.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116630
PEPMASS=352.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Meloxicam - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116630
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116630
SCANS=2368
73.010399	118144496.0
88.021202	31871330.0
109.010902	5491220.0
113.016403	7045204.0
114.001297	6497102.0
115.032204	2208776960.0
115.042297	127264800.0
115.046402	77308592.0
127.032501	10336000.0
141.011597	856097280.0
141.025299	30112120.0
141.030899	27474920.0
153.000504	35621380.0
164.017197	9250242.0
168.996704	7744532.0
173.4729	30314350.0
173.510193	7017596.0
184.053894	42307080.0
193.591995	5131250.0
194.0271	14680980.0
210.023407	12510380.0
265.011505	6940207.0
329.5737	6592010.0
352.042908	323111616.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116631
PEPMASS=352.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Meloxicam - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116631
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116631
SCANS=2369
58.8825	4421912.0
66.6586	4106359.0
72.082802	4297106.0
73.0103	113982704.0
73.015404	13791690.0
79.530296	4554639.0
88.021202	30820080.0
109.010696	6777761.0
113.016701	6734352.0
113.249901	4711316.0
114.000397	11611000.0
115.031998	2054201984.0
115.042099	126984400.0
115.046303	68555440.0
127.032898	7157797.0
137.005798	6668814.0
141.011307	798074368.0
141.025208	35949792.0
141.030304	24461140.0
153.000198	39173880.0
164.0168	9515834.0
168.995605	6451395.0
173.469193	11737850.0
182.039505	5646308.0
184.053604	47241912.0
186.308304	4545300.0
194.0271	12666650.0
210.021896	10634670.0
223.354401	5276332.0
265.012909	4922590.0
297.721405	5004812.0
352.042511	307515808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116632
PEPMASS=352.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Meloxicam - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116632
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116632
SCANS=2370
71.681702	5408538.0
73.0103	118186400.0
73.015503	13578700.0
81.192299	5947551.0
88.021202	32921580.0
109.010498	6637637.0
113.017303	8383358.0
114.000801	9824712.0
115.032097	2107216000.0
115.042099	122136800.0
115.046303	71312840.0
127.032501	5602992.0
141.011398	763333632.0
141.025208	28391610.0
141.030594	22680480.0
153.000305	35430232.0
163.382095	5404358.0
164.016693	13188390.0
173.473602	38861112.0
173.513306	7384934.0
184.053894	41259020.0
194.028305	12287180.0
210.022507	11226250.0
265.008514	8848851.0
312.692108	4940865.0
325.123901	5419956.0
352.042511	296797088.0
353.731995	5176211.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116633
PEPMASS=352.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Meloxicam - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116633
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116633
SCANS=2371
53.279202	4942360.0
73.010399	103758400.0
88.021202	37010880.0
109.010597	8952091.0
113.016899	7382847.0
114.001198	8824112.0
115.032204	1986801024.0
115.042198	112124200.0
115.046303	68031480.0
124.145103	5042365.0
127.655296	4463113.0
137.0056	8479835.0
141.011505	778270272.0
141.025299	29681250.0
141.030701	24489510.0
153.000198	29324300.0
164.0159	12767050.0
168.995193	6606225.0
173.475098	19892910.0
184.053802	45198020.0
194.028595	11698730.0
210.022903	9960104.0
249.015198	5018182.0
265.009186	6923703.0
352.042786	274149504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116634
PEPMASS=352.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Meloxicam - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116634
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116634
SCANS=2372
108.719803	2262848.0
109.321602	2105428.0
115.032097	542171008.0
115.042198	51520700.0
115.046799	19318700.0
120.6287	2104131.0
121.361603	2194448.0
125.077103	1931167.0
141.011398	307642304.0
141.024994	22231140.0
141.031006	10702580.0
150.964798	2736706.0
158.988602	2383670.0
184.053696	54161552.0
194.027206	2445871.0
300.650696	3524572.0
306.806091	2750087.0
334.033905	6074006.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116635
PEPMASS=352.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Meloxicam - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116635
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116635
SCANS=2373
93.754799	2255333.0
115.032097	706061568.0
115.042297	67182200.0
115.046799	23308040.0
133.543594	3777647.0
141.011398	414592608.0
141.025101	30428320.0
165.093704	4210303.0
169.897797	3357550.0
173.477005	13223650.0
184.053802	68463528.0
195.917999	4104827.0
271.593292	5398323.0
334.032715	14553690.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116636
PEPMASS=352.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Meloxicam - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116636
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116636
SCANS=2374
92.013496	2620457.0
92.193703	2287420.0
98.977097	3114222.0
99.709198	3053993.0
100.963799	3037612.0
104.054199	3625069.0
115.032097	682032320.0
115.042297	65575728.0
115.046997	22160980.0
119.466202	3680199.0
133.739807	4113131.0
136.241806	3440560.0
141.011505	406080704.0
141.025208	28990000.0
146.242401	5294516.0
173.5	17440660.0
184.053894	66187952.0
220.591202	5100367.0
256.924194	4510320.0
296.061096	4990328.0
334.032715	10262920.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116637
PEPMASS=352.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Meloxicam - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116637
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116637
SCANS=2375
93.283897	3282556.0
102.722504	3858219.0
115.032097	687301184.0
115.042297	62631272.0
115.046799	23943770.0
116.178902	3662650.0
137.994507	3970453.0
141.011505	406538400.0
141.025299	26187140.0
146.194794	4514384.0
146.233093	5282331.0
157.777206	4262542.0
159.736603	4563194.0
167.890701	4966434.0
169.392105	5516336.0
173.501205	9989796.0
184.053604	73114256.0
185.061493	5511386.0
188.8461	5231251.0
220.893799	4578563.0
304.29361	5414582.0
313.242188	6334641.0
318.363312	7390666.0
334.034698	7076711.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116638
PEPMASS=352.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Meloxicam - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116638
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116638
SCANS=2376
99.391197	2404547.0
109.511101	2799721.0
115.032097	617697216.0
115.042297	61028168.0
115.047096	21824440.0
141.011505	380785088.0
141.025208	28775160.0
146.167801	4641055.0
173.499496	19643680.0
184.054001	64426752.0
185.966202	4014742.0
187.337006	4031364.0
246.786896	4677420.0
299.502106	4745466.0
319.920898	4964776.0
334.035614	6585387.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116639
PEPMASS=352.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Meloxicam - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116639
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116639
SCANS=2377
56.0494	381667.8125
58.028599	164177.5
59.990501	224586.203125
69.044502	147233.09375
70.028603	256497.90625
72.929298	325746.09375
73.010498	15613390.0
73.090103	127175.398438
73.094498	303840.3125
86.006203	142310.0
88.0215	4309056.0
95.048698	140948.40625
97.010902	203767.59375
105.0336	232287.296875
109.010597	920861.625
113.016701	828178.375
114.000801	928837.1875
114.037804	160927.59375
114.688202	169512.296875
114.698097	308892.6875
114.8461	291555.8125
114.853897	548012.6875
114.871902	3676934.0
114.883202	655967.3125
114.8918	409738.09375
115.032303	218414800.0
115.1698	242491.40625
115.177597	621318.125
115.188202	914110.375
115.198402	2988910.0
115.206596	512906.5
115.216202	191739.203125
115.368698	240696.296875
115.378304	203327.0
116.016701	144089.5
116.0354	375610.8125
125.0056	273962.3125
125.016701	138836.59375
127.0326	890410.8125
135.998093	95011.84375
137.005798	718986.0
140.545395	130071.601562
140.557007	115574.0
140.7939	937069.125
140.809998	189535.5
140.820801	120334.601562
141.011597	68976312.0
141.209	209194.796875
141.223495	286390.8125
141.237198	831239.8125
141.248596	123905.898438
141.260895	133780.203125
142.015106	158082.40625
146.060699	188162.296875
152.986496	158073.796875
153.000595	3055935.0
153.475204	96752.4375
156.059998	142603.796875
157.554398	111571.5
164.016602	749472.0
168.995605	605017.1875
173.498596	219998.703125
182.039001	131605.796875
184.054092	2313053.0
194.027496	787666.875
210.022507	394406.90625
232.872604	101862.601562
265.010193	120193.203125
297.132996	107634.101562
352.043213	1295396.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116640
PEPMASS=352.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Meloxicam - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116640
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116640
SCANS=2378
56.806099	650561.375
73.010399	20241780.0
86.820099	724835.8125
88.021301	6703416.0
109.010597	1967084.0
109.575699	787992.125
113.016502	1645282.0
114.000603	1394194.0
114.872002	8487911.0
115.032097	398120992.0
115.188103	1987453.0
115.1978	6564242.0
127.032303	1011188.0
137.005997	838658.8125
140.794098	2125577.0
141.011398	120224800.0
141.224701	948995.6875
141.235306	1445149.0
147.708496	640418.1875
153.000305	5047046.0
164.016296	1559425.0
168.995102	1001179.0
170.352402	719928.375
173.498596	1256459.0
184.054092	4256910.0
194.026596	1239199.0
210.023193	783468.375
217.241104	665307.375
224.752106	627689.625
290.031586	750485.8125
352.040985	2366814.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116641
PEPMASS=352.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Meloxicam - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116641
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116641
SCANS=2379
64.965202	707825.625
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184.054398	2009287.0
194.027893	1250486.0
302.297211	986542.3125
352.04361	1229757.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116642
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Meloxicam - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
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INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116642
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116642
SCANS=2380
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352.042694	327353.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116643
PEPMASS=352.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Meloxicam - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116643
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116643
SCANS=2381
51.771301	13251.969727
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352.043213	265292.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116644
PEPMASS=352.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
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INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116644
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116644
SCANS=2382
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335.01889	203535.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116645
PEPMASS=352.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116645
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116645
SCANS=2383
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348.001587	60005.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116646
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 40.0 eV [M+H]+
PI=PI
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SPECTRUMID=CCMSLIB00006116646
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116646
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378.149292	4265949.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116647
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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SEQ=*..*
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PI=PI
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SPECTRUMID=CCMSLIB00006116647
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116647
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116648
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116648
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341.125214	1235168.0
359.135101	5260129.0
377.14621	236778304.0
378.148499	5517761.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116650
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116650
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116650
SCANS=2387
51.295502	913982.3125
53.038399	2631785.0
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60.944099	853392.625
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69.033203	14760430.0
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73.028	3058702.0
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81.033203	5115703.0
99.043701	7932667.0
117.055199	2244112.0
127.756104	834884.875
130.065903	868791.3125
133.220505	896940.1875
145.075897	3894083.0
156.704697	973673.8125
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162.472504	902065.375
170.071503	3659468.0
172.0867	58059120.0
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173.089706	1019495.0
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174.102402	2185701.0
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198.065994	11794600.0
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216.076706	36575680.0
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243.087708	164829904.0
244.071396	2782687.0
316.133087	1553347.0
339.648712	945122.875
341.801697	882726.125
359.135193	6117459.0
377.146301	245031200.0
378.149109	13143990.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116651
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116651
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116651
SCANS=2388
53.038601	1409373.0
57.033199	6130374.0
57.036701	2092139.0
61.028198	2427113.0
61.508999	947281.375
65.914803	896510.125
69.033096	9624317.0
71.012802	2004399.0
71.049004	2273423.0
73.028503	1917322.0
75.0439	1840248.0
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88.008904	899687.3125
99.043602	5566047.0
102.033897	921215.625
117.054802	1498708.0
118.293999	1003579.0
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145.0755	3196504.0
170.071396	2375203.0
172.0867	35988520.0
174.1026	1395970.0
190.099106	1557260.0
197.095993	1120016.0
198.065994	6996776.0
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216.076599	22164790.0
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243.087601	109651296.0
257.886902	1133516.0
277.667511	865023.8125
359.13559	5008518.0
377.146088	163987696.0
378.148712	6162889.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116653
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116653
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116653
SCANS=2389
102.818497	6020.790039
104.051498	5746.259766
107.449097	4604.77002
113.054298	16417.179688
116.050102	13206.860352
117.054298	62487.699219
118.066101	9679.900391
135.064606	8979.169922
145.076797	22753.199219
157.064301	13169.740234
172.087006	1000658.0
172.112701	33698.949219
174.102493	62853.738281
190.097794	39577.429688
198.066803	98092.6875
200.081894	433173.3125
216.077103	725479.3125
216.1026	27204.580078
218.092896	141645.203125
219.078506	12544.009766
228.065598	18606.689453
230.093201	18684.119141
232.110901	11601.450195
242.082199	33311.769531
243.088104	42953040.0
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243.132004	1241489.0
244.071594	192611.703125
244.095901	85469.351562
245.104095	28838.949219
252.113403	33666.421875
257.103607	113128.796875
269.10199	11258.849609
280.108612	27048.710938
281.104309	38324.160156
285.098907	97774.117188
297.099396	139539.40625
298.120789	19048.429688
311.114807	22202.099609
315.109406	29430.519531
316.130402	161144.5
323.114685	72842.96875
334.1409	431448.90625
335.125793	79425.367188
341.125793	395509.6875
344.115509	12101.240234
359.136505	6733364.0
359.659912	16287.480469
360.125885	24153.240234
377.147186	13040580.0
378.149994	2086118.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116654
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116654
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116654
SCANS=2390
98.772697	58458.769531
103.055702	66573.53125
104.569504	57540.710938
113.079399	154822.0
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190.097595	338737.1875
198.066803	641688.0
200.081894	2984045.0
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219.078506	106506.898438
228.065903	150828.59375
232.111694	135718.40625
241.988098	114700.601562
242.082703	199007.296875
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244.097702	494178.40625
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252.1138	118554.796875
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266.125885	103944.796875
280.109711	159509.5
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315.108002	173774.796875
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323.114197	456136.5
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335.125	612359.0
341.125397	3026111.0
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359.939392	125846.898438
360.120209	208677.796875
377.147095	48640648.0
378.149689	7672056.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116656
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116656
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116656
SCANS=2391
117.054802	881593.375
121.259102	722968.625
172.087006	5139715.0
200.082108	2236510.0
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243.132095	10728140.0
244.091797	4195246.0
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340.551514	995089.3125
341.126007	3288897.0
359.136292	57760560.0
359.188202	1850564.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116658
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116658
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116658
SCANS=2392
101.161301	550124.375
146.209	772050.1875
146.223694	900931.125
172.087006	2809668.0
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244.091599	3868620.0
334.140106	2194441.0
341.127197	1880954.0
359.136414	27435640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116660
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116660
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116660
SCANS=2393
103.868301	236427.703125
107.103798	257619.59375
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134.483505	292656.3125
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243.132004	1103125.0
244.0914	562503.8125
334.142395	467569.5
359.136414	4992003.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116661
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116661
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116661
SCANS=2394
53.038601	1629218.0
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263.979095	319780.6875
377.145508	5360776.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116663
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116663
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116663
SCANS=2395
53.038502	1559094.0
55.017601	453541.8125
57.033401	6502988.0
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61.028198	2333972.0
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69.033302	9062360.0
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73.028198	1215704.0
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81.033302	2411078.0
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117.054398	769641.0
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119.915398	378666.40625
131.6875	346556.8125
145.075607	2006526.0
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216.076294	6617665.0
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296.424713	331707.40625
300.606506	392209.1875
344.594604	336039.8125
377.145203	4326257.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116665
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116665
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116665
SCANS=2396
53.038399	1826437.0
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243.087708	22020530.0
244.070404	632182.125
377.145813	5596259.0
377.195801	731020.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116666
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116666
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116666
SCANS=2397
50.998798	512978.6875
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303.426697	518025.8125
377.146088	4093020.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116668
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116668
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116668
SCANS=2398
53.038502	1303531.0
55.0177	451824.6875
57.033401	4983279.0
59.049	499644.3125
61.028198	2073013.0
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75.0438	1576264.0
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117.053902	383105.09375
145.075897	1536555.0
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216.076904	4477894.0
243.087799	14158810.0
359.135315	495722.6875
377.145996	3742897.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116670
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116670
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116670
SCANS=2399
107.551598	195118.90625
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297.099396	480020.6875
316.13031	470173.40625
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359.136108	31298530.0
377.148102	1287406.0
384.683685	376260.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116671
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116671
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116671
SCANS=2400
98.950798	283684.5
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359.135895	37359920.0
377.145599	2031815.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116673
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116673
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116673
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359.135986	26931470.0
377.145294	621095.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116675
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116675
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116675
SCANS=2402
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341.125305	738691.125
348.927185	447119.0
359.135895	13611670.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116677
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(?)-Riboflavin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116677
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116677
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360.139404	210367.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116679
PEPMASS=405.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lovastatin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=PCZOHLXUXFIOCF-BXMDZJJMSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006116679
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116679
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00006116695
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116695
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116698
PEPMASS=405.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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PI=PI
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SPECTRUMID=CCMSLIB00006116698
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116698
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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PI=PI
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SPECTRUMID=CCMSLIB00006116700
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116700
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285.184906	306784.0
303.195801	55783.910156
378.725708	17099.269531
414.415497	25210.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116702
PEPMASS=528.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=gliquidone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
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INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116702
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116702
SCANS=2415
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418.135193	1485175.0
435.156799	3572947.0
436.143097	1301121.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116704
PEPMASS=528.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=gliquidone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
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INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116704
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116704
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403.130005	138551600.0
404.114594	67015100.0
418.133301	1437498.0
435.157806	4811821.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116706
PEPMASS=528.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=gliquidone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116706
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116706
SCANS=2417
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403.130096	136860304.0
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435.156311	5196952.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116708
PEPMASS=528.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=gliquidone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116708
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116708
SCANS=2418
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403.130005	106154200.0
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435.156311	3704657.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116710
PEPMASS=528.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=gliquidone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116710
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116710
SCANS=2419
55.053799	1531840.0
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435.158112	3262338.0
474.950409	1173381.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116712
PEPMASS=528.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=gliquidone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
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INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116712
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116712
SCANS=2420
141.777298	782866.875
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421.142303	2432248.0
435.15979	21754630.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116714
PEPMASS=528.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=gliquidone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116714
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116714
SCANS=2421
140.236801	963786.8125
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116716
PEPMASS=528.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=gliquidone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116716
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116716
SCANS=2422
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403.133514	340594912.0
404.136292	8848297.0
421.147491	1145924.0
435.1604	14008260.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116718
PEPMASS=528.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=gliquidone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116718
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116718
SCANS=2423
173.498001	3027637.0
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224.046097	520222.59375
297.019409	635503.875
403.133606	55342888.0
404.135803	976611.625
435.161407	1920255.0
459.621613	672862.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116719
PEPMASS=611.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rutin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116719
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116719
SCANS=2424
51.221802	366050.59375
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61.028198	498771.40625
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71.048798	8939690.0
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73.028603	497965.0
75.044197	404845.6875
81.033699	783744.375
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83.048897	618152.625
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85.028099	15544690.0
85.034401	1352657.0
91.038597	444662.3125
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99.043999	443040.90625
104.297897	315162.3125
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111.007698	728107.1875
111.044098	397377.6875
111.861397	348107.5
121.028801	713067.1875
121.527199	328857.40625
127.038902	1394542.0
129.054306	6118368.0
137.023407	2409156.0
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153.018402	2389136.0
163.039093	479390.0
165.018204	2155258.0
183.028503	893311.375
201.055405	810049.8125
219.028198	392500.40625
229.049698	4446262.0
247.060104	949769.1875
257.044891	2634383.0
274.047211	1063872.0
285.0401	1795641.0
303.050415	225029904.0
304.053986	7489811.0
465.104492	4468957.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116722
PEPMASS=611.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rutin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116722
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116722
SCANS=2425
52.140499	486690.0
57.033298	1473476.0
57.0364	908880.6875
64.0271	499093.0
65.188599	589148.8125
69.0336	993027.625
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71.048897	10226300.0
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80.7425	574609.5
85.028099	17063270.0
85.034401	1544814.0
97.028503	1317736.0
99.0439	584472.0
99.875198	585413.875
109.028397	1005172.0
111.0438	620642.1875
116.872704	599130.875
127.038803	1769841.0
129.054306	6412413.0
137.022598	2243372.0
145.049301	1827189.0
147.065094	2309725.0
149.024307	803778.8125
153.018295	3156633.0
165.0177	2445549.0
173.496994	3547362.0
183.030197	938289.625
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229.049805	3513112.0
247.061401	1265048.0
257.045105	2888572.0
274.045685	868778.8125
285.04071	1248257.0
303.050415	227229504.0
304.021912	807201.8125
304.053497	7120692.0
397.779999	518536.90625
463.026215	587558.625
465.102112	1589398.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116724
PEPMASS=611.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rutin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116724
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116724
SCANS=2426
57.033401	1150113.0
58.044998	454951.0
69.033302	820364.875
71.048798	8798175.0
71.053802	1091758.0
81.033401	514527.3125
83.048599	405616.1875
85.028	13507410.0
85.034302	1029312.0
85.037498	636626.125
97.028198	1551347.0
109.028801	568671.3125
111.044296	488151.8125
121.028503	932833.0
127.038696	1526803.0
129.054398	4883024.0
137.023193	1559506.0
145.049896	1194734.0
147.065002	2038038.0
149.022598	586054.0
153.018402	1906350.0
153.031296	427679.0
165.018204	2332161.0
166.411697	452179.0
175.952194	450408.3125
195.029099	612873.125
201.055298	725376.1875
208.158707	452464.1875
229.049698	3382858.0
247.060806	743178.3125
257.044495	2684274.0
285.03891	1297424.0
303.050201	190681600.0
304.022491	461691.40625
304.053497	7122798.0
465.103699	1631768.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116725
PEPMASS=611.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rutin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116725
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116725
SCANS=2427
57.033401	1090917.0
58.131901	361761.40625
58.327702	444761.8125
69.033401	669915.375
71.048798	7038605.0
73.5793	434587.8125
77.268303	502863.5
78.951302	418139.3125
79.2295	405581.59375
83.049202	573138.1875
85.028099	11737190.0
85.034401	814628.8125
85.694199	420509.59375
88.513199	423937.59375
97.028702	1025514.0
113.160103	482568.59375
121.028603	606249.375
127.038696	1203381.0
129.054199	4203716.0
136.388199	481534.40625
137.0233	1042407.0
145.049805	991962.3125
147.065704	945686.625
153.018204	1623269.0
165.018204	1579768.0
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274.046692	575436.875
275.275299	426191.3125
285.040009	804707.6875
303.050415	152765600.0
304.053589	4414796.0
350.638092	546506.5
465.101105	1637886.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116727
PEPMASS=611.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rutin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116727
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116727
SCANS=2428
57.033401	792264.3125
69.033401	429217.3125
69.359802	305705.09375
71.048798	5303192.0
81.033501	344135.5
85.028099	8720481.0
85.034401	682299.625
91.039101	287526.40625
97.028	913060.125
109.028099	537982.0
119.395699	286841.09375
121.027901	333432.6875
127.039299	729070.375
129.054306	3300523.0
137.023407	979256.875
145.049698	656897.125
147.065094	1223743.0
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153.018005	1512094.0
164.046494	289910.90625
165.018494	990679.6875
183.028702	494654.3125
201.054794	366259.3125
229.049393	2049891.0
247.060898	593328.5
257.044891	2056651.0
274.046906	370026.0
279.43811	357131.09375
285.039795	1151714.0
303.050293	125526000.0
304.053711	4527477.0
395.678314	318598.6875
463.467102	326776.3125
465.10321	2422345.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116729
PEPMASS=611.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rutin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116729
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116729
SCANS=2429
173.475296	955901.625
201.1978	216285.09375
229.052094	295581.90625
251.5401	205935.90625
257.045593	225745.0
303.050598	185919392.0
303.112701	4811788.0
304.054108	2961346.0
345.060211	452448.1875
449.047211	199914.796875
449.109009	3266996.0
465.104095	26062860.0
466.104492	533155.1875
470.862915	202811.296875
610.911926	196505.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116731
PEPMASS=611.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rutin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116731
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116731
SCANS=2430
163.572998	332025.3125
173.499207	1801476.0
182.598404	434764.8125
287.400696	399076.3125
303.050598	168411808.0
303.112915	4348503.0
304.053711	2813233.0
449.1091	6387410.0
465.104095	70232592.0
466.108307	1536060.0
501.625	502752.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116733
PEPMASS=611.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rutin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116733
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116733
SCANS=2431
173.477097	2227005.0
250.108994	410752.6875
283.957886	384237.40625
303.050598	97902656.0
303.112915	2450112.0
304.054413	1631491.0
379.347504	392487.90625
449.109802	4810965.0
465.104095	41769320.0
466.108307	926275.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116735
PEPMASS=611.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rutin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116735
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116735
SCANS=2432
173.500702	432902.5
177.522293	190164.203125
215.526001	218477.90625
240.551605	207434.0
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303.050903	47222912.0
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449.108887	2055306.0
451.359406	251953.203125
465.104614	19309620.0
466.108002	320561.40625
535.513977	229206.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116737
PEPMASS=646.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiodarone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116737
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116737
SCANS=2433
51.839298	7894412.0
53.3755	7404750.0
54.542301	7517582.0
58.064701	519164512.0
58.068401	65855792.0
67.113197	8427172.0
72.080299	108101904.0
73.087997	49633048.0
75.7603	6960758.0
86.095901	210935200.0
95.962799	8077332.0
96.031998	7819539.0
100.111504	283966016.0
100.1194	17736740.0
131.049103	12700660.0
131.358398	7737319.0
136.496796	7466675.0
137.224106	8422723.0
159.043198	27570610.0
173.466095	16049230.0
173.507996	9797321.0
184.436203	8334943.0
201.110107	7965026.0
202.060196	291.869995
248.084198	15541070.0
257.928711	8750322.0
276.079712	24825630.0
290.917908	7789590.0
300.438385	8287879.0
646.035217	666096128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116739
PEPMASS=646.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiodarone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116739
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116739
SCANS=2434
58.064701	563038272.0
58.068401	73478336.0
72.080299	109598200.0
73.087997	45573960.0
86.095901	214589696.0
86.102402	11723790.0
100.111504	259530208.0
100.119499	15158800.0
131.048492	13421720.0
153.526199	7800200.0
159.044296	19114690.0
173.472107	43821128.0
173.514801	13890000.0
202.060898	250.770004
221.059906	11321380.0
275.071198	9124842.0
276.078888	29371670.0
277.088501	11474210.0
646.035095	603238720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116741
PEPMASS=646.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiodarone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116741
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116741
SCANS=2435
58.064701	596107712.0
58.068401	77390096.0
64.806297	9432859.0
67.760002	8996532.0
72.080299	120461800.0
72.085297	20212950.0
73.088097	56128120.0
86.095901	272731584.0
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100.111504	270792192.0
100.119499	15406990.0
159.045197	20260560.0
173.451706	11779930.0
173.469193	32309990.0
204.101395	10415020.0
234.067001	9619346.0
275.071014	12574250.0
276.078796	28380890.0
277.086609	20217830.0
290.091797	11588310.0
319.135712	11696060.0
646.035278	598579328.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116743
PEPMASS=646.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiodarone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116743
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116743
SCANS=2436
52.804501	8979507.0
56.418701	8367523.0
58.064701	529422784.0
58.068401	68914128.0
58.070099	25087450.0
72.080299	100385504.0
73.087997	52605552.0
78.757004	9416893.0
86.095901	222088608.0
86.102303	17425590.0
98.5784	8322594.0
100.111504	227592896.0
101.937798	9569397.0
115.4739	8778738.0
159.044998	16687450.0
173.462494	8778253.0
173.503906	21856750.0
173.520294	11905570.0
202.060593	225.789993
225.938904	8254257.0
226.684494	9180178.0
240.649597	9341637.0
247.076401	10350140.0
248.083893	11500170.0
258.588287	8427974.0
273.765503	9004448.0
275.072205	13156530.0
276.078796	24166520.0
277.0896	15824600.0
646.035278	543542528.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116744
PEPMASS=646.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiodarone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116744
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116744
SCANS=2437
53.940102	8882773.0
58.064701	532638400.0
58.068401	70005848.0
72.0802	115134200.0
72.085197	12763440.0
73.088203	48879888.0
75.100601	9705656.0
86.095901	209801104.0
100.111504	241539600.0
100.119598	14778690.0
155.413895	7823354.0
159.043793	25124280.0
173.472397	50129320.0
173.514206	15871560.0
221.060104	12500350.0
234.068298	8527045.0
248.083694	8619293.0
254.450607	8192241.0
276.079407	25814590.0
296.786102	8526680.0
365.974701	8423717.0
459.918701	7802711.0
500.986786	10031450.0
529.721619	9469143.0
646.034973	649037824.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116746
PEPMASS=646.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiodarone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116746
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116746
SCANS=2438
173.501694	11205420.0
193.208496	7361524.0
250.598007	7823867.0
276.079315	9968522.0
445.950989	15858190.0
476.073914	16330250.0
572.94458	87709296.0
646.033691	98871792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116748
PEPMASS=646.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiodarone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116748
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116748
SCANS=2439
58.007999	8282988.0
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58.068298	7631048.0
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72.001503	1435064.0
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73.088303	9247071.0
74.096298	1487010.0
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86.0961	79891792.0
86.2024	2062699.0
90.833397	633371.625
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100.111801	84530656.0
100.245201	1900263.0
131.048996	1399880.0
159.0439	4337911.0
173.495499	1005439.0
275.069397	677095.625
276.079102	1244658.0
381.018097	744184.875
413.583099	702293.8125
413.859802	763933.875
413.919403	940822.625
512.715576	677786.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116750
PEPMASS=646.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiodarone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116750
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116750
SCANS=2440
58.0079	11379400.0
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70.064796	1936693.0
72.080498	60428872.0
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72.162201	1712760.0
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86.096199	129102000.0
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95.040901	1797195.0
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100.1119	151456192.0
100.245003	3809564.0
102.433197	1698027.0
159.044006	3626053.0
173.520706	2945391.0
233.060699	1937416.0
251.7388	1597548.0
273.218689	1616083.0
280.537689	1635697.0
413.787689	1841633.0
413.877014	2266555.0
544.619019	2065711.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116752
PEPMASS=646.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiodarone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116752
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116752
SCANS=2441
51.829899	1095104.0
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154.068802	1018237.0
159.043793	3620531.0
215.048401	990548.6875
413.752014	1378620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116754
PEPMASS=646.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiodarone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116754
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116754
SCANS=2442
58.0079	7779248.0
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72.001404	1257484.0
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100.1119	117986400.0
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131.049103	1563231.0
159.044006	3202677.0
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216.295502	1230992.0
226.754395	1238247.0
234.067001	1111324.0
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313.988708	1019641.0
348.56131	1166832.0
363.036285	1293576.0
413.877991	1074591.0
413.946014	1171601.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116756
PEPMASS=646.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiodarone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116756
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116756
SCANS=2443
50.593899	1118281.0
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58.004002	2200628.0
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100.111702	103457696.0
100.244904	2050149.0
131.048492	1755955.0
159.042801	2675840.0
173.493301	2230737.0
192.884995	1341454.0
226.938995	1379158.0
230.391693	1232233.0
271.565186	1093971.0
276.078094	1272882.0
413.979706	2136353.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116758
PEPMASS=646.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiodarone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116758
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116758
SCANS=2444
177.435104	720647.8125
226.854706	698527.8125
269.073792	668005.875
276.07901	3868093.0
277.086304	2115291.0
319.133514	5195781.0
339.922699	696983.3125
408.838409	744707.375
408.910706	1161070.0
422.874786	803587.625
445.950714	5041552.0
476.075104	2175644.0
504.104614	1460408.0
518.120178	3180992.0
546.937317	760977.6875
572.841797	1181185.0
572.945312	24892460.0
643.912476	898993.0
646.035706	90593592.0
647.038574	7825414.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116759
PEPMASS=646.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiodarone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116759
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116759
SCANS=2445
173.518204	4155412.0
276.078705	3534914.0
277.085693	1894044.0
319.133087	4514119.0
325.342987	1597625.0
351.642914	1682906.0
409.040802	2716281.0
445.947815	5500208.0
476.076996	2979461.0
518.121826	4882412.0
572.944214	26454750.0
646.033813	84510888.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116761
PEPMASS=646.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiodarone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116761
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116761
SCANS=2446
179.134506	908452.0
195.035294	1103501.0
201.091293	2547412.0
250.563995	1182845.0
276.078796	2614680.0
319.132996	4030455.0
408.742188	1206431.0
408.9599	2143064.0
409.015686	1141928.0
445.9505	4077529.0
450.814301	1344075.0
476.071808	3170739.0
518.117371	1917024.0
572.944214	17220210.0
646.03363	59964740.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116763
PEPMASS=646.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiodarone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116763
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116763
SCANS=2447
201.091599	3676077.0
274.757294	2127116.0
276.079498	4716064.0
319.135498	3532312.0
408.778687	2336636.0
408.990387	4724955.0
424.976898	2424464.0
443.666901	2563601.0
445.947388	5438745.0
476.077606	3348160.0
518.117981	4134721.0
572.944214	26904680.0
646.03363	85234280.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116765
PEPMASS=646.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiodarone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116765
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116765
SCANS=2448
175.480698	1466710.0
276.07901	5669987.0
277.088898	2123955.0
319.133606	5338073.0
363.759003	1767164.0
369.425201	2037849.0
408.968292	3829313.0
445.947906	10337860.0
476.074493	3486760.0
518.123718	4136738.0
572.943726	32417940.0
646.033691	106132096.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116767
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116767
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116767
SCANS=2449
55.028801	4659764.0
55.0322	758837.625
67.029099	69087.570312
67.575699	61929.429688
71.1511	68948.757812
81.007896	1874645.0
82.039597	2313131.0
82.045502	196515.0
82.048599	103492.0
83.023598	487427.09375
93.008003	383676.6875
108.0187	484380.0
110.0345	15128650.0
110.043999	972866.5
110.047798	539797.375
127.725502	63226.269531
128.044998	2505367.0
128.191101	73110.046875
135.030106	74879.03125
136.014099	496019.8125
136.120102	64029.390625
145.242706	64526.53125
153.040298	24910960.0
153.055405	1062278.0
153.061905	779602.8125
154.024399	11743020.0
154.039795	470790.1875
154.046295	360790.3125
173.496201	141309.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116769
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116769
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116769
SCANS=2450
52.793201	85548.609375
55.028801	5845856.0
55.0322	931386.125
55.033901	282308.0
65.013397	142498.203125
66.033302	75954.15625
68.013	80084.523438
81.008003	2452509.0
81.014	252764.59375
81.676598	70894.46875
82.039597	2776036.0
82.045799	302831.3125
83.023598	550095.3125
93.007896	418036.0
108.018799	530444.8125
110.0345	18524660.0
110.043999	1192952.0
110.047897	726858.875
116.520103	90561.539062
128.045105	2881797.0
134.330902	65674.226562
136.014008	681524.1875
153.040405	30085150.0
153.055496	1284988.0
153.061996	981062.3125
153.448898	74820.648438
154.024399	13644990.0
154.046707	449527.1875
154.781601	70635.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116771
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116771
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116771
SCANS=2451
55.0289	5645029.0
55.0322	899853.3125
55.033901	237773.90625
65.013496	85866.320312
67.029099	70585.039062
68.126801	67562.882812
69.305801	59936.339844
73.506599	68293.882812
81.008003	2203000.0
81.014099	233710.09375
82.039703	2609568.0
82.045799	247196.703125
83.023598	573131.625
93.008003	468888.6875
108.018997	556331.875
110.034599	18882060.0
110.043999	1228375.0
110.047897	719522.625
128.045197	3003789.0
135.030701	114971.601562
136.013901	667253.5
153.040497	33455620.0
153.055496	1450704.0
153.061996	1037180.0
154.024506	14679940.0
154.039902	608176.3125
154.046494	466998.6875
173.475098	148479.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116773
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116773
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116773
SCANS=2452
52.910099	79179.0625
54.603401	81071.546875
55.0289	6004334.0
55.032299	989256.625
67.028999	144683.5
68.013	88971.773438
78.700302	83601.726562
81.008102	2470770.0
81.014099	238747.0
82.039703	2645851.0
82.045601	275760.90625
83.023697	611722.625
93.008102	449279.6875
102.317497	78042.226562
108.019096	614456.5
110.034698	19016900.0
110.044098	1298490.0
110.047997	604644.625
115.125999	77897.71875
128.045197	2814003.0
136.014099	538484.1875
153.040497	29648810.0
153.055603	1332958.0
153.062103	954800.875
154.024597	14414950.0
154.039993	645093.8125
154.046295	410244.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116775
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116775
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116775
SCANS=2453
53.719398	85763.84375
55.0289	5279009.0
55.032299	824098.125
66.112602	80079.257812
67.029099	135148.0
79.889198	82634.109375
81.008003	2122761.0
81.014	225930.203125
82.039703	2715497.0
82.045799	257785.5
83.023697	702807.125
93.008003	403832.3125
108.018898	477079.3125
110.034599	18891600.0
110.043999	1237257.0
110.047897	711770.1875
128.045105	2852708.0
135.030701	83155.296875
136.014099	548542.625
138.447998	85855.703125
153.040497	26026410.0
153.055603	1146662.0
153.061798	771673.875
154.024506	14489700.0
154.039902	621803.5
154.046494	438367.6875
186.738007	78249.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116777
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116777
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116777
SCANS=2454
55.449699	51995.449219
78.895599	52734.761719
99.382004	55875.929688
110.034599	1143996.0
118.504501	52021.539062
124.142502	60489.160156
128.045197	424971.09375
135.116699	55631.121094
136.014297	210966.09375
137.308197	57862.140625
141.0289	63208.421875
153.041	212755.203125
154.024506	12383160.0
154.039993	508947.6875
154.046402	386580.1875
185.548492	55916.089844
197.644104	68803.007812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116779
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116779
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116779
SCANS=2455
103.972099	92395.203125
110.034599	1229542.0
118.825996	77778.703125
128.045303	514392.3125
128.078796	93153.992188
136.014008	218512.90625
153.040604	203531.59375
153.271805	72894.15625
154.024506	13519450.0
154.039902	543844.8125
154.046494	399088.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116781
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116781
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116781
SCANS=2456
100.104103	74771.8125
109.017502	71948.539062
110.034698	1099105.0
115.746902	87647.742188
128.044998	430854.6875
136.014297	233808.703125
153.040695	123130.203125
154.024597	11424910.0
154.0401	461032.40625
154.046402	371851.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116782
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116782
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116782
SCANS=2457
83.583504	71573.828125
95.571503	87251.46875
110.034599	772060.8125
128.045197	317839.0
131.741592	74053.953125
136.013794	237132.203125
153.040298	147552.703125
154.024506	9053877.0
154.046295	249374.203125
159.445602	80812.226562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116784
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116784
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116784
SCANS=2458
51.613499	3211.23999
52.471699	4482.259766
54.9753	8197.120117
55.028702	355523.09375
55.083599	7025.459961
64.052299	3397.429932
65.012901	8246.679688
67.028801	7120.359863
68.012604	5903.879883
79.589996	3508.290039
81.007698	118151.0
82.039398	141148.59375
82.139702	3774.179932
83.023499	29037.539062
83.1604	3581.290039
93.007797	21823.109375
108.0187	20974.730469
109.883598	12405.669922
110.034302	872491.6875
110.095802	7132.560059
110.182503	5976.209961
110.190102	10242.980469
128.044907	133838.5
129.607895	3317.159912
133.918304	3616.810059
136.013596	29972.460938
136.119507	8118.089844
148.740707	4397.180176
152.792999	11994.200195
153.040207	800917.3125
153.282898	6932.049805
153.295197	7298.459961
153.773605	6600.810059
154.0242	504900.40625
154.280502	5879.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116786
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116786
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116786
SCANS=2459
50.053398	4812.25
55.0289	384885.59375
67.028999	8663.969727
74.0467	5406.069824
81.002998	9245.950195
81.008102	128069.703125
82.039703	140389.09375
83.023804	29124.269531
93.008202	24000.269531
104.7901	5058.259766
108.018997	17900.769531
110.034698	958185.8125
110.095497	6079.189941
114.500504	4608.060059
128.045303	133858.296875
136.013794	35230.210938
153.040497	839117.8125
154.024506	582832.875
165.8479	4862.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116788
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116788
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116788
SCANS=2460
54.685501	491284.59375
54.762402	474115.5
56.049301	3266353.0
56.052601	997643.8125
67.028801	39629860.0
67.033302	4834614.0
68.036598	2692722.0
69.044403	20827990.0
69.049202	2878431.0
79.028801	1832643.0
79.033798	742462.625
81.044502	2516387.0
82.052299	919094.375
83.059998	12043220.0
83.066299	1272736.0
85.039398	987552.1875
94.039703	2791997.0
95.0476	2021479.0
96.055298	7405369.0
102.2575	488996.3125
107.023804	619755.125
108.055298	29642650.0
108.064598	1745657.0
109.039398	2388843.0
109.047203	883063.375
110.0709	28466660.0
111.055603	927706.5
113.034401	3785449.0
120.055901	590158.0
121.050598	615569.375
122.058403	23165330.0
122.069397	1239839.0
123.042503	7259507.0
126.023903	485050.8125
126.066299	555820.125
135.066299	19674920.0
137.081894	20639830.0
138.065994	54692860.0
138.084595	1735314.0
148.037506	1850946.0
152.207901	613898.625
156.077896	847054.125
163.061295	15305540.0
166.047897	680100.3125
181.071899	351235008.0
181.091003	11930800.0
181.099701	10762490.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116790
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116790
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116790
SCANS=2461
56.049301	5057864.0
56.052101	1401098.0
67.028801	49039080.0
67.033302	2773852.0
68.036797	2272877.0
69.044403	25276770.0
70.800499	931731.875
79.0289	1716302.0
81.044403	3400797.0
82.052597	1225806.0
83.059998	12975680.0
85.039703	1302508.0
94.039597	4822457.0
95.0242	1372658.0
95.047798	1846515.0
96.055298	9324000.0
108.055199	37961560.0
109.039398	3842716.0
110.070999	37751712.0
111.055298	1335785.0
113.034302	5021880.0
115.369904	991442.625
120.3731	867567.625
122.058296	31076990.0
123.042297	6835145.0
135.066299	26308330.0
137.081894	31077880.0
138.065903	71112728.0
148.037796	2145974.0
156.077301	1160863.0
156.986298	1008290.0
161.262802	1087956.0
163.061203	22507280.0
181.071793	492023712.0
195.087601	1591563.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116792
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116792
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116792
SCANS=2462
56.049301	5414156.0
67.0289	51764968.0
67.033401	5959443.0
67.149399	1309701.0
68.036903	2826703.0
69.044502	26668040.0
69.049103	2920517.0
79.029404	1375050.0
81.0448	1797377.0
82.137497	1158955.0
83.060204	17116330.0
85.039703	1491585.0
90.837196	1246812.0
94.039703	6852874.0
95.048302	2284353.0
96.055397	8814161.0
99.033203	1217995.0
102.422203	1256379.0
108.055496	43192100.0
108.0644	3243307.0
109.039299	4117889.0
110.071098	41186980.0
113.034401	5510982.0
122.058502	32603240.0
123.042603	7998681.0
135.066406	29716290.0
137.082108	31804120.0
138.066101	74975048.0
148.038605	2111974.0
156.076599	1279832.0
163.061493	23532640.0
163.719299	1286375.0
173.477295	2457866.0
181.072098	465985504.0
181.091202	15111500.0
181.099899	13856540.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116794
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116794
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116794
SCANS=2463
54.930698	894853.125
56.049301	2626911.0
56.052101	1054605.0
56.112301	996083.6875
60.214401	867434.3125
67.028801	33729940.0
67.033302	4850318.0
68.036903	2422556.0
69.044502	17351940.0
69.049004	1842235.0
71.618103	976394.375
81.044296	2721872.0
83.060097	9763497.0
83.0662	1335472.0
94.039597	3092565.0
95.047798	1852871.0
96.055298	6282133.0
108.055298	25705080.0
108.064301	1572743.0
110.0709	24699730.0
113.035202	2059710.0
122.058403	21841540.0
123.042603	5565505.0
135.066299	16602340.0
137.081894	19872630.0
138.065994	45418020.0
148.0383	1369537.0
163.061203	14926330.0
181.071899	318756992.0
181.091095	11385440.0
181.099594	9644552.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116796
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116796
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116796
SCANS=2464
53.117199	670122.625
54.652199	651413.625
56.049198	1950704.0
56.204399	652376.1875
59.807999	754278.125
67.028801	16331910.0
67.033096	1825760.0
68.036499	691240.0
69.044403	9142797.0
69.049103	1343713.0
76.676498	688626.5
83.059998	4949084.0
84.959999	892580.875
86.746201	694814.625
94.040001	1380315.0
95.0476	1157007.0
96.055397	3201925.0
108.055298	14801600.0
110.0709	10986780.0
113.0345	1328186.0
122.058296	10244590.0
123.042702	1319278.0
124.191002	829051.125
135.066193	9661268.0
137.081894	10025020.0
138.065903	22583110.0
148.038101	872500.375
153.4216	810532.875
163.061203	7721701.0
181.071793	162284192.0
181.090897	5635253.0
181.099594	5003040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116799
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116799
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116799
SCANS=2465
69.0448	728532.625
96.055603	1013006.0
108.055298	1511640.0
110.0709	5742055.0
135.065994	3662268.0
137.081696	36619688.0
138.065796	73482272.0
138.078995	3565348.0
138.084396	2287701.0
156.076508	1431274.0
163.060898	5717473.0
181.071701	102837200.0
181.090897	3516797.0
181.099503	3008808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116801
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116801
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116801
SCANS=2466
50.1311	1058196.0
53.028099	1195517.0
64.566399	996985.875
71.601303	1074905.0
74.217499	1128868.0
86.464203	1068809.0
89.7201	1172722.0
102.905899	1056322.0
110.071297	3021969.0
135.066406	1298534.0
137.082001	19979100.0
138.065994	33995860.0
163.0616	3269754.0
181.072098	54644312.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116803
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116803
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116803
SCANS=2467
63.3041	674669.0
110.071297	1025911.0
137.081894	5248310.0
138.065994	7654065.0
163.061096	1029559.0
181.071793	17626020.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116805
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116805
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116805
SCANS=2468
63.151199	194751.5
90.399002	186017.59375
96.056	181526.59375
110.070702	497400.0
111.466599	202143.59375
135.0672	393634.59375
137.082108	3021372.0
138.065994	4451660.0
163.061493	480552.8125
181.071899	7828298.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116807
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116807
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116807
SCANS=2469
54.021099	12661.530273
54.033699	26515.339844
55.773102	7847.970215
56.049301	120788.703125
59.676498	10062.469727
66.957298	17579.589844
67.0289	844504.8125
67.102501	20543.240234
68.036598	62148.199219
68.969902	13886.429688
69.044502	498342.3125
69.121498	14093.360352
70.028603	10092.620117
78.400101	8230.540039
79.028801	29478.109375
81.032303	14231.549805
81.044502	59366.550781
82.052399	27487.449219
83.060097	391086.1875
83.161697	10866.419922
85.039398	43045.050781
93.044601	11125.650391
94.039703	53164.75
95.0243	10791.230469
95.047699	31720.839844
96.055397	109848.703125
108.055496	358066.6875
108.064102	20308.080078
109.039597	71120.679688
109.920303	13964.75
110.071098	688930.375
110.225899	13370.490234
111.055099	28370.679688
112.086403	15942.330078
113.034302	149373.40625
120.055496	9724.700195
121.883301	9841.950195
122.058601	343945.8125
122.239304	10880.389648
123.042603	177695.59375
130.716293	8479.860352
135.066498	225012.40625
135.077896	7866.819824
137.082108	297761.90625
137.297607	9854.80957
137.855392	32197.75
138.066101	1768829.0
138.284195	28885.339844
148.0383	25136.730469
156.077393	16587.740234
163.0616	204485.0
173.497894	12217.969727
180.755707	57062.75
181.072098	3778402.0
181.399902	48529.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116809
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116809
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116809
SCANS=2470
52.017799	8691.980469
54.021099	8243.009766
54.033501	31006.080078
56.049198	142597.296875
57.044498	15457.280273
61.8353	7785.220215
66.957001	21407.589844
67.028702	987729.125
67.102798	25005.650391
68.036598	78311.617188
68.9692	15794.480469
69.044296	603410.0
69.121597	12333.929688
70.028503	15349.30957
79.028702	30393.400391
81.031502	15508.429688
81.044296	61426.980469
82.0522	36614.628906
82.9608	10034.919922
83.024597	7982.660156
83.059998	457290.40625
83.162003	9803.44043
85.0392	52538.730469
86.735001	7582.089844
93.044296	17095.0
94.039497	56933.078125
95.024002	13091.080078
95.047203	37307.121094
96.055199	107892.898438
97.039597	14584.379883
108.055199	391169.1875
109.039299	93426.851562
109.333099	8657.070312
109.919701	18173.109375
110.0709	798771.8125
110.226501	13063.5
111.054901	38448.21875
112.086601	12954.990234
113.034103	170473.703125
117.225998	8034.370117
118.834702	8903.120117
120.054703	11999.179688
122.058296	381603.40625
123.042297	216280.203125
135.066193	221317.0
137.081802	329612.1875
137.854004	33786.128906
138.065796	1956895.0
138.285095	32970.761719
148.037506	24282.599609
156.076599	19252.589844
163.061096	202052.59375
180.734207	13973.290039
180.753906	60951.359375
181.071701	4176522.0
181.380707	17579.890625
181.401093	57222.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116811
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116811
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116811
SCANS=2471
54.0336	26531.470703
56.049099	131995.09375
57.044498	12862.669922
57.563	8441.94043
65.354202	7525.02002
66.957603	22664.060547
67.028702	932677.875
67.098099	8819.799805
67.101799	21726.550781
68.036499	69351.132812
68.9701	12019.389648
69.044197	529114.6875
69.116898	9179.660156
69.120697	12854.679688
70.028198	22580.310547
73.036598	8986.200195
79.028503	32561.449219
81.044296	45422.179688
82.052299	20530.710938
82.961899	9685.55957
83.059898	383390.59375
85.039101	46832.769531
94.039398	53393.128906
95.047302	26862.179688
95.060204	9940.570312
96.055099	109227.101562
97.039299	14442.80957
97.045998	8404.320312
107.023499	8439.730469
108.055199	398028.1875
109.0392	78884.539062
109.921204	15879.709961
110.070801	746266.875
110.224297	9938.849609
111.054901	28354.900391
111.078598	11675.030273
112.086304	15563.509766
113.0261	11552.740234
113.033997	169969.40625
120.055901	15225.790039
122.034698	12331.929688
122.058197	331668.09375
123.042198	204802.5
129.349106	8647.740234
135.065994	249091.09375
136.049698	9958.240234
137.081604	325137.5
137.856003	27481.589844
138.065598	1789967.0
138.282303	23420.019531
146.455597	7862.120117
148.037796	16071.070312
154.821396	7745.640137
156.076096	11490.900391
163.061096	173465.703125
164.966095	7986.02002
180.7565	57619.46875
180.775497	10645.790039
181.071594	4049581.0
181.3228	8707.660156
181.377197	22580.279297
181.397293	43307.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116813
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116813
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116813
SCANS=2472
50.031898	8894.169922
50.072899	9154.400391
50.329201	8571.570312
53.777802	8515.849609
54.021198	11055.860352
54.0336	16743.789062
56.049301	104496.796875
60.7962	8365.049805
61.281399	10410.169922
66.957802	23449.050781
67.028801	840519.3125
67.101997	21238.660156
68.036697	40792.289062
68.9702	14900.099609
69.044403	460069.1875
69.121101	11406.120117
70.028397	24062.160156
79.028702	33850.828125
81.044403	61834.828125
82.0522	22843.279297
83.060097	345703.59375
83.160797	10808.849609
85.039299	35363.730469
93.044403	12471.69043
93.358299	8905.349609
94.039597	47188.601562
95.023804	14597.959961
95.0476	23378.189453
96.055298	91846.570312
97.039703	13799.849609
107.022903	8130.439941
107.035004	11705.030273
108.055397	326789.6875
109.039497	63648.710938
109.921402	15912.169922
110.070999	652836.875
110.224701	11029.099609
111.055099	28667.5
112.086998	10803.94043
113.034203	136033.703125
115.886002	7985.02002
120.041901	7388.75
120.055099	11756.719727
122.058502	317826.6875
123.042503	183234.59375
135.066299	212776.90625
137.082001	274695.3125
137.8564	27002.939453
138.065994	1532648.0
138.282806	22421.269531
148.037796	15634.650391
156.077194	20647.929688
163.061401	163521.90625
180.757294	51426.570312
181.072006	3062674.0
181.378601	14911.259766
181.398407	36524.589844
200.121307	9109.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116815
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116815
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116815
SCANS=2473
53.851002	7587.310059
54.033798	18357.669922
56.0494	85562.976562
57.044498	9268.929688
59.944302	7371.290039
66.957397	14386.299805
67.0289	656824.375
67.102501	9969.019531
68.036697	37877.71875
68.958298	9152.19043
69.044502	372611.0
79.028801	24109.990234
81.031998	8058.410156
81.044601	42048.988281
82.0522	15504.929688
83.060204	268414.09375
85.039497	30385.949219
85.621803	8670.769531
94.039597	53202.050781
95.047401	29248.759766
96.055298	75378.0625
97.039597	12647.769531
108.055397	269011.5
109.039398	38574.5
110.070999	472131.6875
111.055199	25577.539062
113.026299	9704.900391
113.034302	114657.796875
120.055496	10482.290039
122.058502	249314.5
123.042503	119193.0
132.136505	8061.419922
135.054398	11372.879883
135.066193	168318.09375
137.082001	244701.203125
137.8535	15776.669922
138.065994	1198056.0
138.2827	13010.570312
139.936996	8162.330078
148.037598	17149.529297
153.369705	8397.0
163.061295	139606.796875
180.7547	36554.050781
181.071793	2620326.0
181.382294	19091.849609
181.398895	23945.869141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116816
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116816
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116816
SCANS=2474
52.373699	24792.130859
53.160801	22098.320312
56.097301	24674.869141
56.2136	20095.130859
60.740398	21880.769531
63.967899	23759.839844
110.071297	116340.0
112.086899	32501.300781
113.842499	24651.609375
125.666397	24750.320312
126.765503	20989.880859
130.262207	20115.429688
135.066605	55183.050781
136.701508	20524.890625
137.082108	591839.3125
137.856293	62572.300781
138.065994	2647466.0
138.282196	41393.789062
156.076401	25394.699219
163.061707	118737.5
173.498001	48669.828125
181.071899	1250315.0
181.397095	31788.830078
199.798904	25279.570312
202.887604	25531.619141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116818
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116818
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116818
SCANS=2475
69.0448	16960.849609
83.059998	13725.629883
96.055496	18707.830078
102.749603	7810.390137
108.055199	22656.619141
110.070999	113927.703125
112.0868	30820.289062
128.471207	7900.740234
135.066406	38488.398438
136.874695	13540.330078
137.081894	515379.3125
137.295593	8931.80957
137.844299	12186.070312
137.857193	62672.789062
138.065903	2772040.0
138.282196	71620.6875
148.368103	7976.879883
156.076599	34070.898438
163.061401	149403.703125
180.757004	15739.070312
181.071899	927514.125
181.3965	23301.220703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116820
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theobromine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)n2C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116820
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116820
SCANS=2476
56.9002	7406.0
69.044502	10211.0
79.240303	7812.279785
96.055496	18459.179688
108.055603	15630.889648
110.071098	86984.5625
112.086403	18562.890625
119.461601	9062.669922
135.066605	24939.800781
137.082001	374102.0
137.855606	32690.910156
138.065994	1818138.0
138.283798	32696.019531
156.076904	25541.570312
163.061203	78169.328125
164.151505	8230.120117
181.071793	701383.125
181.398193	14282.629883
193.1017	8908.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116822
PEPMASS=204.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-butyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116822
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116822
SCANS=2477
53.013401	50445.890625
55.014301	253886.0
55.017601	7760376.0
55.021	1285801.0
55.022701	308988.8125
63.0233	51107.050781
65.038696	42052.308594
69.033203	741720.8125
69.038002	107741.796875
73.028099	692484.375
73.033096	71656.28125
74.015404	50223.460938
77.038902	161426.0
87.043701	478518.3125
87.0504	81856.710938
87.052597	33465.71875
89.038696	167832.40625
90.045998	585022.375
90.052902	46986.390625
91.053902	1271828.0
91.0644	54846.210938
93.0569	286931.1875
95.048798	266070.90625
102.046997	73098.453125
103.053802	1729752.0
103.062401	144195.703125
104.0494	62449.128906
105.044197	165418.703125
105.070198	56993.960938
106.845703	45487.019531
115.053902	1729958.0
115.752998	36078.21875
116.048897	303424.5
116.061699	300937.40625
117.056999	14036380.0
117.069298	4405958.0
117.078598	497480.40625
118.064697	2596375.0
118.075302	163543.296875
118.079903	56829.351562
120.045403	36295.308594
127.054199	184011.203125
128.049194	686032.375
128.061707	253101.09375
129.057098	194626.40625
129.069595	181648.40625
129.634796	35052.300781
130.064804	64054160.0
130.076706	3442556.0
130.081802	2192288.0
131.072205	1018529.0
131.085297	362435.5
132.0448	61039.589844
132.080505	1522804.0
132.0923	54414.488281
134.060303	80951.539062
141.069504	698443.375
142.065002	296611.09375
143.072693	9621957.0
143.086594	426915.5
143.092499	304531.8125
144.080505	32222640.0
144.094498	1388545.0
144.100098	1089872.0
145.064499	839672.3125
146.059692	418412.1875
154.065704	35905.890625
155.060104	1314797.0
156.080597	703835.0
157.088394	433898.3125
158.096207	10871350.0
158.112595	390978.3125
158.119293	306567.0
160.076401	69897.679688
166.065201	170908.0
167.0728	5640076.0
167.097397	163874.203125
168.080597	18459900.0
168.106094	534805.8125
184.075699	202369.40625
185.082993	86984.96875
185.352402	42408.628906
186.091095	102072496.0
186.111099	3495837.0
186.120102	3126697.0
186.835098	60025.769531
204.101807	27262380.0
204.136093	781755.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116824
PEPMASS=204.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-butyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116824
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116824
SCANS=2478
55.014301	256614.296875
55.017601	7597002.0
55.021	1241710.0
55.022701	275982.1875
63.023399	54813.800781
69.033203	857404.875
69.037804	81782.84375
73.028099	678131.875
73.032997	68986.203125
77.034599	41757.320312
77.039101	146962.203125
87.043701	536717.3125
89.038597	170495.09375
90.045998	462298.09375
91.053902	1086001.0
93.056999	310693.40625
95.048798	299750.90625
102.0467	75593.578125
103.053902	1741256.0
103.062202	131644.796875
104.0494	93488.671875
105.044296	187987.203125
105.051399	67945.210938
105.070099	71209.203125
115.053902	1744715.0
116.049202	303289.5
116.0616	172848.09375
117.056999	13344670.0
117.069298	4286189.0
117.078598	452553.6875
118.064697	2743793.0
118.075401	147085.203125
127.053802	221152.0
128.049393	597182.8125
128.061996	225708.703125
129.057205	172295.90625
129.069595	190172.203125
130.064804	64926900.0
130.076706	3489550.0
130.081802	2135966.0
131.072205	1028762.0
131.085205	318498.5
131.095596	70458.078125
132.044907	98892.40625
132.080505	1420823.0
132.092499	57902.691406
134.060501	76485.742188
141.069595	644917.3125
142.065002	292337.1875
142.295303	44375.859375
143.072693	9547177.0
143.086594	423598.40625
143.092499	294683.8125
144.080505	33698180.0
144.094498	1439762.0
144.100098	1089214.0
145.064606	649108.625
146.059692	405094.6875
155.060196	1263470.0
155.075302	70499.59375
156.080597	673525.1875
157.088196	404745.1875
158.096207	11903040.0
158.112595	429625.8125
158.1194	317803.09375
159.082001	57422.628906
166.064896	154782.296875
167.0728	5725437.0
167.097595	177806.40625
168.080597	19908080.0
168.106094	563482.0
169.077805	63007.21875
171.067398	42796.519531
184.075699	202413.90625
185.083694	53557.46875
185.351898	85453.703125
186.091202	105185800.0
186.111099	3629138.0
186.119995	3102535.0
186.835907	62887.609375
204.101807	28185070.0
204.136002	752164.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116825
PEPMASS=204.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-butyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116825
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116825
SCANS=2479
55.0144	241783.40625
55.0177	7342628.0
55.021	1238440.0
55.022701	279238.5
62.015701	52840.601562
63.023399	76835.523438
65.038803	40072.628906
69.033203	850008.8125
69.038002	117126.703125
69.883698	31885.929688
70.548203	33644.300781
73.028198	724787.5
73.033096	82341.921875
77.038902	152196.90625
87.043701	489168.90625
87.050301	57728.359375
89.038498	170764.59375
90.046204	464539.0
90.053001	85116.320312
91.053902	1029662.0
91.061096	90500.773438
93.057098	305742.8125
95.048897	247343.0
96.6437	32906.988281
102.046799	75593.453125
103.054001	1472765.0
103.062302	112317.898438
104.049599	72346.609375
105.044502	156821.90625
105.070198	73787.460938
115.0541	1488291.0
116.0494	309096.09375
116.061798	217697.296875
117.057098	12837690.0
117.069397	4229992.0
117.078697	451582.1875
118.064903	2541904.0
118.0755	153877.703125
127.0541	214695.0
128.049301	519166.6875
128.062103	242371.40625
129.057205	156873.09375
129.069504	148432.90625
130.064896	60425420.0
130.076797	3258817.0
130.081894	2068987.0
131.072403	883368.375
131.085403	335176.1875
132.044907	74589.5625
132.080597	1350985.0
132.092499	63187.960938
134.060394	69137.453125
141.069794	646449.3125
142.065002	275334.40625
143.072906	8871482.0
143.086807	399562.40625
143.092499	276999.90625
144.080597	31103170.0
144.094696	1356923.0
144.100204	1088639.0
145.064606	625371.875
146.059799	339822.59375
155.060303	1230014.0
156.080597	596480.375
157.088501	432340.5
158.096298	10805260.0
158.112793	388202.5
158.119507	318652.3125
159.081299	52667.101562
160.076202	53670.359375
166.065094	101241.296875
167.072998	5266202.0
167.097702	168804.296875
168.080704	17665080.0
168.098694	583795.625
168.106094	496625.6875
169.075607	36161.660156
184.075897	201658.296875
185.084595	64935.679688
186.091293	86710784.0
186.111298	3018337.0
186.120193	2727175.0
204.102005	22697370.0
204.1362	657798.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116827
PEPMASS=204.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-butyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116827
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116827
SCANS=2480
50.0154	70357.40625
55.014301	199071.796875
55.017601	5999463.0
55.021	947805.3125
55.022598	236175.296875
63.023602	37572.328125
69.033203	692112.125
69.037697	82312.460938
73.028099	691601.5
73.033096	85920.648438
77.039101	120416.5
87.043701	399974.3125
89.038902	90508.453125
90.046097	393541.6875
91.053902	781531.875
93.056999	183872.703125
95.048698	199598.40625
102.046799	67592.648438
103.053802	1178025.0
103.062302	75144.242188
104.0495	75501.132812
105.044403	111421.296875
105.070198	54012.28125
115.053902	1159401.0
116.049301	221282.0
116.0616	171104.796875
117.056999	10299680.0
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117.078598	338863.59375
118.064796	2080605.0
118.075203	109936.5
118.080002	64617.078125
120.045303	32661.320312
127.0541	158160.40625
128.049301	440230.09375
128.061798	189888.703125
129.057495	153161.296875
129.069595	127553.0
129.079498	38820.359375
130.064804	51443200.0
130.076706	2645849.0
130.081696	1711760.0
131.072205	793087.3125
131.085205	299114.3125
132.044403	63121.160156
132.080505	1063617.0
132.092407	40599.480469
134.060699	43562.238281
141.069595	547957.0
142.064896	205330.09375
143.072693	7320730.0
143.0867	316599.09375
143.092407	215896.203125
144.080505	26755420.0
144.094498	1090980.0
144.100098	870353.875
145.064499	508617.5
146.059692	293242.1875
155.060196	986745.3125
155.075394	63091.121094
156.080597	495732.90625
157.088303	308795.90625
158.096207	9224704.0
158.112793	295294.59375
158.119293	262798.3125
160.076797	49261.878906
160.089493	39098.871094
166.065201	89550.46875
167.0728	4329165.0
168.080597	15680910.0
168.106003	422508.59375
169.077103	42638.351562
173.474792	49326.578125
184.075607	169148.796875
185.083893	67227.617188
185.352493	54310.179688
186.091202	78661056.0
186.111099	2592820.0
186.120102	2325476.0
186.835693	40918.699219
187.096603	40798.019531
204.101807	20426300.0
204.136093	550734.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116829
PEPMASS=204.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-butyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116829
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116829
SCANS=2481
55.014301	176897.296875
55.017601	4814837.0
55.021	752642.8125
55.022598	184187.40625
63.0238	44722.378906
69.033203	544492.375
69.037804	67035.898438
73.028099	500682.8125
73.033096	61032.460938
77.038902	92011.007812
87.043701	319109.0
89.038902	70467.960938
90.046204	325857.0
91.053902	735576.875
93.0569	216302.296875
95.048698	157004.203125
102.046501	40763.898438
103.053802	932850.8125
103.062202	75038.476562
104.049797	37019.03125
105.044098	113098.0
115.053902	1063482.0
116.049301	214928.90625
116.0616	155539.0
117.056999	8945400.0
117.069298	2790062.0
117.078598	294961.0
118.064796	1743763.0
118.080399	49224.121094
125.463699	30599.230469
127.054398	98682.617188
128.049301	371159.0
128.061798	120113.101562
129.057007	107233.601562
129.069595	100600.203125
130.064804	43057112.0
130.076706	2148144.0
130.081696	1415690.0
131.072006	683536.3125
131.085098	264789.1875
132.044998	37338.550781
132.080505	963264.125
134.059998	66836.507812
141.069504	434347.5
142.064804	170943.5
143.072693	6168343.0
143.0867	262489.3125
143.092499	179301.796875
144.080505	22581420.0
144.094604	898535.875
144.100098	710369.625
145.064606	416155.40625
146.059692	295092.90625
154.065994	48092.160156
155.060104	891313.625
156.080505	429224.90625
157.088394	276907.6875
158.096207	7643750.0
158.112595	259565.90625
158.1194	213373.203125
166.065903	81251.921875
167.0728	3780021.0
167.097702	119943.796875
168.080597	12962230.0
168.106003	354529.3125
169.076996	54738.0
173.495605	59476.550781
180.391602	34123.851562
184.076294	132420.90625
185.082901	40268.910156
186.091202	66550760.0
186.111206	2116706.0
186.120102	1905933.0
204.101898	17489030.0
204.136093	469360.8125
214.504395	37292.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116831
PEPMASS=204.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-butyric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116831
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116831
SCANS=2482
55.0186	255767.703125
77.039597	51280.671875
100.3517	42661.800781
102.047699	46294.230469
103.625099	46379.179688
117.059097	102659.796875
118.065102	129144.398438
130.065994	517766.8125
131.068405	170449.796875
143.074097	73858.226562
144.080399	218931.5
168.080597	643778.875
185.082901	124642.898438
185.352798	186809.59375
186.091095	226231008.0
186.111099	7602455.0
186.120102	7118464.0
186.834503	151243.0
204.101807	28882610.0
204.1362	776536.6875
205.107605	78370.773438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116832
PEPMASS=204.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-butyric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116832
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116832
SCANS=2483
55.0186	211580.203125
60.236698	44006.53125
65.039001	36705.300781
76.431297	34574.230469
77.039497	51561.148438
89.0392	69365.226562
115.056099	41291.78125
117.058899	58688.109375
118.0662	80929.71875
130.065994	490006.8125
131.068405	176018.09375
144.080399	168084.5
168.080597	535162.0
185.083694	102904.296875
185.352997	113919.296875
186.091202	195722704.0
186.111099	6637362.0
186.120193	5875870.0
186.835098	63851.378906
204.102005	10736160.0
204.136505	271347.40625
205.106598	110043.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116834
PEPMASS=204.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-butyric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116834
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116834
SCANS=2484
51.404701	25428.130859
55.007599	24157.210938
55.0186	115528.601562
55.839199	22775.189453
63.1717	25842.609375
64.389603	23738.0
73.439697	24552.630859
77.039703	33688.730469
102.172897	28014.830078
117.059097	33179.078125
118.065399	52240.121094
130.065903	247689.296875
131.068298	110908.0
144.080093	82104.3125
168.080704	244262.796875
185.083298	67734.1875
185.353195	41964.371094
186.091003	105068496.0
186.110992	3507641.0
186.120193	3157158.0
204.101807	406457.3125
205.105896	40914.628906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116836
PEPMASS=204.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-butyric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116836
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116836
SCANS=2485
55.018501	58468.160156
93.172302	18425.730469
117.058197	16909.810547
130.065903	104164.601562
131.068405	61828.96875
168.080994	94579.382812
185.083099	20272.210938
186.091293	45972080.0
186.111298	1550189.0
186.120499	1426996.0
187.096695	30211.619141
204.102905	45392.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116837
PEPMASS=241.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Cystine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116837
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116837
SCANS=2486
54.086498	7253.930176
55.017601	65561.40625
57.097801	8064.910156
58.994701	47871.921875
63.298599	7092.5
73.028099	99489.570312
73.032997	11418.75
74.0056	1224099.0
74.010902	128774.601562
74.013298	44276.070312
74.017998	52551.519531
74.0233	1499953.0
74.028603	167665.59375
74.030998	55193.480469
75.831596	7971.529785
76.021202	141738.09375
78.967003	18394.939453
83.824699	7692.97998
84.959503	11015.200195
86.989502	56167.238281
88.038902	38702.941406
88.734802	7443.27002
92.016098	102042.203125
93.036598	8558.219727
97.381203	8160.419922
102.984398	21862.890625
105.0	67490.171875
105.978104	13653.950195
107.792297	7662.939941
107.993599	20597.380859
120.011002	2136603.0
120.021698	126036.0
120.0261	71732.703125
122.026604	891384.3125
122.037804	51056.839844
122.042503	23766.439453
123.326103	8105.189941
131.993301	7824.569824
134.265198	7707.669922
136.972	45044.25
137.037506	19005.699219
151.9832	2226038.0
151.998306	90337.789062
152.004395	70907.40625
153.998795	200786.296875
177.998901	109701.898438
195.025497	284810.0
205.994293	23352.650391
224.0047	42073.289062
240.9104	11219.639648
241.031097	1067652.0
241.176697	28589.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116839
PEPMASS=241.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Cystine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116839
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116839
SCANS=2487
55.0177	52313.289062
58.994801	60845.070312
73.028	103511.796875
74.005501	1315659.0
74.010803	143141.09375
74.013199	49206.410156
74.0233	1518573.0
74.028603	170673.203125
74.030998	54192.191406
76.021202	151183.703125
78.967201	24092.240234
84.959503	24320.480469
86.989799	51235.25
88.039001	50141.210938
92.015999	88947.382812
102.984703	19245.960938
105.0	83841.507812
107.9935	24051.539062
120.011002	2259059.0
120.021698	124111.601562
120.026199	89489.976562
122.026604	1073705.0
136.972305	50480.671875
151.9832	2732599.0
151.998093	115149.0
152.004395	82390.851562
153.998901	240117.0
177.998795	119149.296875
195.025406	326791.6875
205.993805	38092.480469
224.004501	40919.761719
241.031097	1275778.0
241.176895	35397.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116841
PEPMASS=241.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Cystine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116841
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116841
SCANS=2488
50.542301	17019.449219
55.017799	37988.609375
55.020401	18495.939453
58.994999	33727.070312
67.844902	16062.860352
73.028099	44002.941406
74.005501	937306.5
74.010803	99152.773438
74.0233	1152827.0
74.028603	132554.40625
74.030998	46287.730469
76.021202	110128.101562
77.857803	17127.730469
84.2705	17346.580078
84.959999	20078.529297
86.989403	48041.058594
88.039101	41000.429688
92.015999	77780.546875
93.0364	18476.740234
105.0	74863.460938
120.011002	1643443.0
120.021698	95545.921875
120.026199	60720.148438
122.026604	659755.375
124.270203	22041.880859
136.973007	37848.371094
148.254196	15597.410156
151.9832	1742326.0
151.998093	73949.1875
152.004395	48528.539062
153.998901	147402.59375
156.495605	17276.960938
177.998901	86704.09375
185.435394	17943.830078
195.025497	209390.40625
224.004807	39541.890625
240.909103	16458.960938
241.031097	760269.3125
241.176895	18469.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116843
PEPMASS=241.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Cystine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116843
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116843
SCANS=2489
55.017899	21125.359375
56.872501	13589.929688
58.994999	17697.300781
71.567902	13293.719727
73.028503	27017.349609
74.0056	481235.59375
74.010803	48694.359375
74.0233	599027.6875
74.028603	62670.089844
74.030998	23198.919922
76.021202	72915.84375
86.9897	19755.009766
91.316597	13367.120117
92.015999	42554.140625
101.662598	13193.419922
105.000504	26532.269531
120.011101	920437.1875
120.021797	53060.269531
122.026703	376868.40625
136.972397	28040.119141
151.9832	1004272.0
151.997803	43141.128906
153.998901	84979.570312
177.999405	37531.511719
195.025497	127239.101562
240.908997	15174.639648
241.031296	434442.1875
241.178497	15789.969727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116845
PEPMASS=241.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Cystine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116845
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116845
SCANS=2490
51.390999	6498.220215
55.0177	13967.549805
58.9949	10916.849609
62.440601	5513.930176
72.987	6789.580078
73.028	20648.210938
74.0056	224977.296875
74.010902	26148.759766
74.0233	286665.90625
74.028603	33161.808594
75.203201	6450.959961
76.021202	21249.699219
78.116699	6831.560059
84.959801	14115.94043
86.989998	8378.44043
88.039597	8005.850098
92.016197	19932.720703
93.036598	17208.199219
95.085197	6573.560059
102.984703	8658.629883
105.000397	12088.30957
120.011101	405202.5
120.021797	22712.119141
122.026604	179747.5
136.972595	8172.069824
151.983307	486889.90625
151.997894	19456.369141
153.998993	38488.980469
156.351105	6692.870117
160.703995	7028.680176
173.499695	13724.360352
177.9991	29173.230469
195.025497	66552.976562
240.909103	8109.569824
241.031204	226279.0
241.1763	8681.150391
241.201096	6924.779785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116846
PEPMASS=241.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Cystine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116846
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116846
SCANS=2491
62.900002	7754.149902
64.526199	8169.27002
73.028503	15090.929688
74.006203	9111.44043
74.023499	161886.203125
88.039101	23682.570312
105.977798	10733.429688
107.993698	18840.789062
119.397003	8040.049805
120.011002	417319.3125
120.021797	24809.519531
122.026604	833764.8125
122.042099	28088.189453
134.009506	12520.849609
135.729202	8354.200195
136.972198	109566.601562
137.037506	95847.203125
151.9832	8136623.0
151.998199	335832.0
152.004303	256857.796875
152.985992	12080.94043
153.998795	2764422.0
154.014297	100444.101562
154.020294	85086.921875
177.998993	1976039.0
178.025894	57007.179688
195.025497	3147030.0
195.057205	85292.34375
205.010696	10773.19043
205.994003	107503.296875
223.020493	180238.296875
224.004593	470404.3125
240.5103	8957.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116848
PEPMASS=241.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Cystine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116848
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116848
SCANS=2492
72.1287	29358.029297
72.808403	26307.359375
74.023598	156429.5
84.5158	25290.599609
88.441299	25256.560547
120.011101	364955.5
122.026703	660961.875
136.972198	97961.132812
137.037598	55113.898438
151.9832	7007119.0
151.998199	291116.90625
152.004196	215875.296875
153.998901	2437850.0
154.014206	99574.203125
154.020401	64419.070312
173.477005	93735.328125
177.998993	1686293.0
195.025604	2803473.0
205.993896	98511.117188
223.020706	176681.0
224.0047	397360.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116850
PEPMASS=241.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Cystine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116850
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116850
SCANS=2493
74.023598	70342.226562
74.634598	20532.179688
120.011101	216389.796875
122.026703	428247.59375
136.972702	56512.480469
137.0383	46406.671875
151.9832	4302517.0
151.998199	186714.796875
152.004395	139626.09375
153.998901	1474686.0
154.014206	47913.191406
173.495407	61507.921875
177.998993	977512.3125
178.017593	35882.019531
195.025497	1764957.0
205.994095	51980.210938
223.020798	114375.398438
224.0047	263604.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116852
PEPMASS=241.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Cystine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116852
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116852
SCANS=2494
71.073502	11526.700195
73.814201	12321.719727
74.023598	61027.128906
120.0112	147614.90625
122.026703	253445.0
136.972595	49474.679688
137.038101	26027.199219
151.983307	2995423.0
151.998199	135493.5
152.004395	88725.359375
153.998993	1054860.0
154.014404	41759.378906
154.020401	39331.609375
177.9991	739532.375
182.184692	12304.799805
195.025604	1236400.0
205.993896	46157.75
223.020599	68191.273438
224.004501	201169.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116853
PEPMASS=241.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Cystine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116853
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116853
SCANS=2495
63.4142	9032.700195
64.959702	8836.549805
74.023598	54798.648438
77.246101	9836.650391
92.477203	9231.299805
120.011101	115170.398438
122.026703	253592.296875
136.972595	26023.919922
137.037598	29241.859375
151.983307	2581181.0
151.998093	103154.5
152.004501	80915.117188
153.998993	902513.8125
154.014603	30061.359375
154.020294	28791.570312
167.194305	11971.370117
173.475204	15546.280273
177.9991	624146.625
178.017395	21592.650391
191.974594	9662.099609
195.025604	1040508.0
201.190201	9430.929688
205.994003	42287.578125
223.020493	56988.378906
223.171295	15440.509766
223.206894	10931.209961
224.004807	145874.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116855
PEPMASS=269.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116855
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116855
SCANS=2496
56.049198	5174569.0
56.0527	816762.125
61.010399	248991.203125
61.1404	70895.15625
62.006001	110283.5
73.0103	974364.1875
74.0597	112877.101562
88.021103	41391020.0
88.028	3829346.0
88.030998	1462461.0
89.0252	79217.859375
90.036797	25793000.0
90.0438	2349658.0
90.046898	910940.8125
100.0215	107655.703125
101.364197	75469.21875
102.054802	189655.90625
118.0317	5393467.0
118.042297	303992.40625
134.026703	28781750.0
134.039307	1364509.0
134.044296	976868.3125
136.042297	40268312.0
136.054993	2030029.0
136.060394	1304292.0
180.428604	67042.257812
269.062714	243469.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116857
PEPMASS=269.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116857
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116857
SCANS=2497
56.049301	4503312.0
56.0527	704791.8125
61.0107	227711.0
73.0103	1012607.0
74.060303	234995.5
88.021202	33199380.0
88.028099	2972928.0
88.030998	1209622.0
90.036903	20718190.0
90.0438	1909465.0
90.047096	722001.8125
118.031799	4286262.0
118.041702	337221.40625
134.026794	27395020.0
134.039505	1368666.0
134.044495	771096.3125
136.042404	38055560.0
136.055099	1856930.0
136.060593	1313466.0
157.695999	200129.796875
176.570602	204728.09375
269.063507	401734.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116859
PEPMASS=269.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116859
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116859
SCANS=2498
56.049301	2743183.0
56.052601	329887.3125
68.918404	155095.59375
73.0103	584638.8125
87.7817	181692.40625
88.021202	19959530.0
88.028099	1787999.0
88.030998	623302.375
90.036797	12156720.0
90.043701	1012222.0
104.614403	150358.40625
116.184502	143715.59375
118.0317	2016197.0
125.737396	160902.40625
134.026703	13385520.0
134.039398	710806.625
136.042404	18783690.0
136.054993	946207.875
136.060699	529139.1875
145.184006	182047.40625
157.450394	214498.5
167.630005	191352.703125
173.498306	281922.5
194.005905	164281.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116861
PEPMASS=269.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116861
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116861
SCANS=2499
56.049301	870327.125
56.0527	104902.796875
57.204102	87757.179688
61.010502	93001.953125
64.350403	84740.421875
73.010597	180311.09375
78.6717	75506.09375
88.021202	6825350.0
88.028099	643820.875
89.584801	85187.007812
90.036903	3905726.0
90.0439	372266.59375
98.4505	76820.15625
118.031799	937126.125
134.026794	4809981.0
134.039795	219560.59375
136.042404	7313997.0
136.055206	362199.0
246.313995	98481.609375
269.059814	96605.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116863
PEPMASS=269.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116863
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116863
SCANS=2500
81.6502	18448.439453
88.0214	19484.359375
90.036903	1124665.0
90.0439	86934.671875
118.031799	1772810.0
118.042297	94582.523438
118.046501	66217.171875
134.026794	432770.1875
134.038895	25146.419922
136.042404	18735040.0
136.055099	865455.125
136.060394	624476.125
137.046204	22690.289062
269.128601	17040.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116866
PEPMASS=269.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116866
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116866
SCANS=2501
84.215797	30369.369141
90.036903	1417009.0
90.0439	100421.398438
90.088402	34179.5
98.050201	41510.691406
117.355499	33040.128906
118.031898	2241974.0
118.042297	107825.601562
134.026901	624462.375
136.042496	25246640.0
136.055206	1222639.0
136.060593	847313.375
137.046204	70592.8125
187.248596	41435.210938
221.771103	36142.621094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116868
PEPMASS=269.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116868
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116868
SCANS=2502
90.037003	1196636.0
90.043999	94429.007812
101.520798	44054.859375
118.031898	1828662.0
118.042297	89134.171875
134.026993	521653.59375
136.042496	20625480.0
136.055298	1000750.0
136.060593	660576.3125
255.379807	42270.039062
261.921204	40086.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116870
PEPMASS=269.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116870
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116870
SCANS=2503
90.036797	1067679.0
103.728897	37711.648438
118.031799	1740088.0
118.042099	83061.90625
122.6689	36272.199219
134.026703	454016.8125
136.042297	19948330.0
136.055099	1005008.0
136.060303	611563.3125
173.476105	75272.507812
242.842407	42221.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116871
PEPMASS=269.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116871
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116871
SCANS=2504
90.036903	853042.625
118.031898	1524341.0
118.042099	72034.960938
134.026901	384903.90625
136.042496	16658570.0
136.055206	820895.375
136.060501	535428.8125
137.045395	33090.820312
140.085297	28300.509766
173.382507	36232.089844
173.4776	60964.03125
182.633804	32866.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116873
PEPMASS=269.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116873
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116873
SCANS=2505
56.049301	31122.660156
61.719601	3502.209961
65.9786	3153.850098
73.010201	4600.290039
87.9151	6851.680176
88.021202	173105.40625
88.1306	5342.470215
90.036903	110167.796875
118.0317	23015.560547
134.026703	81681.226562
136.042404	101834.398438
164.673294	3309.060059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116875
PEPMASS=269.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116875
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116875
SCANS=2506
53.619701	3435.969971
56.049301	25372.849609
73.0103	5323.600098
78.503998	3534.629883
85.600899	3699.669922
87.914803	4503.220215
88.021301	180323.59375
88.130501	5819.0
90.037003	99583.84375
93.661598	3063.800049
118.0317	21593.550781
134.026794	77606.742188
136.042496	106427.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116877
PEPMASS=269.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116877
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116877
SCANS=2507
56.049301	28630.650391
78.611298	3421.129883
87.9142	4977.129883
88.021301	163178.796875
88.131203	5001.830078
90.037003	102845.0
102.047699	4260.939941
118.031998	17795.910156
133.825607	3860.929932
134.026901	84039.96875
136.042496	102662.796875
136.053406	5540.129883
158.667206	3516.639893
173.4944	4408.669922
182.3694	3596.47998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116879
PEPMASS=269.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116879
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116879
SCANS=2508
56.049301	24154.779297
66.726303	3709.030029
73.010399	5459.490234
87.915001	5522.419922
88.021202	147700.796875
88.130699	5021.049805
90.036797	92770.976562
118.0317	19128.390625
134.026703	76818.757812
136.042404	93326.257812
150.9198	3753.23999
173.514297	4947.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116881
PEPMASS=269.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116881
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116881
SCANS=2509
50.3936	3885.459961
56.049301	25743.289062
63.044498	3920.669922
73.8106	3408.540039
88.021202	135065.0
88.131302	3421.280029
90.036797	78116.0
90.150299	3501.949951
93.737	3603.550049
96.332603	3779.530029
118.031601	20809.529297
128.969406	3422.709961
134.026596	60039.359375
136.042297	70395.257812
157.443802	3365.149902
161.707596	3660.77002
191.287292	3617.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116883
PEPMASS=269.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116883
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116883
SCANS=2510
90.037003	25648.380859
118.031898	36588.109375
134.026703	6990.0
135.451202	3502.439941
135.836807	5937.629883
136.042496	379507.59375
136.253601	7993.169922
172.384705	3608.47998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116885
PEPMASS=269.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116885
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116885
SCANS=2511
90.037003	21862.650391
97.727303	4011.879883
113.929802	3674.070068
118.031898	36105.589844
134.0271	5485.990234
135.837097	7517.160156
136.042496	329351.59375
136.242996	4718.959961
136.254196	9850.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116887
PEPMASS=269.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1728583 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116887
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116887
SCANS=2512
87.056	4267.629883
90.037102	14319.139648
105.511597	4955.060059
118.031898	28779.720703
120.392799	3204.149902
134.026596	4291.549805
135.837708	6765.310059
136.042404	254795.59375
136.253006	5080.640137
167.033997	4005.939941
173.516098	6001.850098
211.251694	4000.850098
251.115204	3718.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116889
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Etodolac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116889
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116889
SCANS=2513
51.525101	634960.3125
55.0839	673799.625
57.033298	1329328.0
60.447201	857627.3125
113.368896	748050.125
115.054001	2822305.0
116.061996	830118.375
117.0569	2564908.0
117.069504	6862802.0
118.048698	791528.6875
127.684402	846501.625
130.064804	4384178.0
142.064499	2139318.0
143.072495	131052096.0
143.086502	6032629.0
143.092407	3382313.0
144.080399	87694928.0
144.094406	3845407.0
145.101303	1287124.0
154.065002	1423088.0
155.060394	1386083.0
155.084503	1259679.0
156.080597	5352402.0
157.088196	14277040.0
158.097504	1844537.0
167.072601	6006688.0
168.080505	7887611.0
169.088593	860455.8125
170.097107	2055979.0
171.104904	1275142.0
172.111801	576398976.0
172.1297	19479690.0
172.137497	16159060.0
173.115601	1367903.0
173.497498	1465987.0
180.080399	12979860.0
181.088196	15092900.0
182.096207	15669620.0
184.110504	1390178.0
186.4133	815976.5
194.096207	11437100.0
195.104004	19328830.0
196.111893	13149630.0
197.119705	3168663.0
198.128006	1333727.0
200.143402	2072824.0
208.112198	3562337.0
209.119598	8067448.0
210.127396	32095600.0
211.135406	3902976.0
222.092407	855386.1875
223.098007	2272641.0
224.143204	20148390.0
226.123199	1388938.0
226.1595	2059837.0
228.137894	8052342.0
229.141907	2482382.0
241.109802	1232042.0
252.138199	7223699.0
259.115814	1840233.0
270.148804	42837048.0
288.159485	7694812.0
298.557709	905192.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116891
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Etodolac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116891
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116891
SCANS=2514
102.553497	946975.625
115.054604	2499326.0
116.062599	1050167.0
117.057503	3066566.0
117.069504	8561391.0
130.064896	3956398.0
142.064697	2950315.0
143.072601	143475904.0
143.0867	6845537.0
143.0923	4009857.0
144.080505	96161472.0
144.094406	4672085.0
145.101105	1642562.0
154.064896	1210928.0
155.060196	2509741.0
155.086197	1608028.0
156.080795	6412242.0
157.088394	17201090.0
158.0961	4156545.0
167.072693	6030600.0
168.080505	7964806.0
170.095596	1182338.0
171.104996	1226314.0
172.111893	607703616.0
172.129898	22406720.0
172.137405	18794880.0
173.115707	2928567.0
180.080597	16417720.0
181.088501	16174110.0
182.096207	16156220.0
184.113907	1370755.0
186.128098	1912001.0
194.096298	10852640.0
195.104004	20978100.0
196.111801	14333990.0
197.120407	2287625.0
198.127304	1436890.0
199.094894	1200098.0
200.144394	1695819.0
208.111893	3426168.0
209.119705	7893186.0
210.127701	34344860.0
211.135696	4350817.0
221.749298	1086863.0
223.099106	3050609.0
224.1073	1749522.0
224.143295	23336570.0
226.159302	2004284.0
228.138107	8309623.0
229.1418	3485232.0
241.607697	1251845.0
252.138306	7555466.0
270.149109	38632560.0
288.159912	8336530.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116892
PEPMASS=288.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Etodolac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116892
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116892
SCANS=2515
59.4034	1080542.0
64.461502	1126384.0
64.881203	1169456.0
77.963799	1073957.0
88.675301	1193816.0
115.054398	1911854.0
117.057297	2811255.0
117.069603	8594212.0
130.064697	5568360.0
142.065201	2051969.0
143.072601	157175392.0
143.086594	6929538.0
143.092499	4045599.0
144.080505	99621424.0
144.094498	3795646.0
155.060501	2364931.0
155.085007	1642638.0
156.080704	5270935.0
157.088394	18279530.0
158.096695	2842594.0
167.072693	5732498.0
168.080399	8356158.0
169.087601	1666357.0
171.104706	2503708.0
172.111893	616641024.0
172.129898	18990730.0
172.137604	17073890.0
173.116394	2291533.0
173.494705	3005334.0
180.080597	15294330.0
181.088303	16170170.0
182.0961	15423550.0
184.110397	1378712.0
194.096405	10809740.0
195.104202	19984810.0
196.111893	11721560.0
197.120102	2013657.0
208.075897	1361391.0
208.112503	3854888.0
209.119598	8937142.0
210.127701	32055270.0
211.1353	5287263.0
222.129196	1794977.0
223.100296	2859524.0
224.143204	20021210.0
226.159393	1961204.0
228.138504	8748919.0
252.138107	9287735.0
259.116211	1296720.0
270.149109	40720680.0
288.159912	10256340.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116894
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Etodolac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116894
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116894
SCANS=2516
61.6292	1046162.0
71.762802	980946.125
81.065498	1127466.0
115.053902	3104367.0
116.0625	1208367.0
117.0578	2361710.0
117.069504	8462361.0
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142.065094	2374582.0
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143.086807	5804363.0
143.092606	3399711.0
144.080597	87457240.0
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145.101501	1253481.0
155.060303	2186992.0
156.080505	4917562.0
157.088501	14415990.0
158.097107	2190699.0
167.073196	5601202.0
168.080597	8540148.0
171.104706	2004668.0
172.112	509189504.0
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172.137695	13938930.0
173.116806	1271795.0
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182.096405	14619090.0
184.112701	1853293.0
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195.104202	18768930.0
196.111893	12977660.0
197.120193	2809675.0
198.127594	1164009.0
208.077499	2116240.0
208.112	5365346.0
209.119995	6517695.0
210.127808	28604960.0
211.135406	4619468.0
223.099594	1804487.0
224.143494	20213210.0
226.159805	1850453.0
228.138596	8298079.0
229.141403	3410368.0
241.110001	1510445.0
252.138504	6648367.0
270.149292	37834180.0
288.160004	6886201.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116896
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Etodolac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116896
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116896
SCANS=2517
51.2164	974874.3125
58.529499	1033996.0
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109.547096	1051962.0
115.053703	1374384.0
116.0625	1347921.0
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130.065506	2474820.0
131.023102	1047430.0
142.065506	1864460.0
143.072693	92829440.0
143.086807	4309785.0
144.080597	63710460.0
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155.059296	1317251.0
156.080505	4314242.0
157.088394	13285580.0
158.096802	1069648.0
167.073105	2845021.0
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170.097305	1199663.0
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172.112	390308192.0
172.130005	12684460.0
172.137604	11374180.0
173.115402	2195193.0
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180.080399	10374770.0
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182.096298	9528255.0
184.112793	1728396.0
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195.104095	10802280.0
196.112	8049850.0
197.119904	2970432.0
208.112701	2130075.0
209.119507	4255385.0
210.127701	20118560.0
211.136307	2125678.0
223.099197	2296128.0
224.143295	13374450.0
226.156403	1189577.0
228.139008	6025952.0
229.141998	2520690.0
252.138397	5222666.0
255.125504	1137974.0
257.876709	1009813.0
259.117188	2526874.0
270.1492	25331670.0
288.160187	4901825.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116898
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Etodolac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116898
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116898
SCANS=2518
126.265701	274053.90625
154.252304	270002.09375
156.082306	374848.90625
172.112	357353088.0
172.129898	12278430.0
172.137604	10351140.0
173.115295	1986406.0
173.477905	548384.375
210.129105	533285.875
228.138901	2818671.0
229.1418	2704893.0
252.139496	392798.8125
259.116089	1231941.0
270.149292	67613688.0
271.153809	584772.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116900
PEPMASS=288.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Etodolac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116900
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116900
SCANS=2519
125.424301	633851.125
143.073196	815939.8125
172.112	567831424.0
172.129807	19340960.0
172.137497	15616790.0
173.115402	4420484.0
210.129395	1073617.0
228.138397	4929344.0
229.141602	3633401.0
259.115692	1819759.0
270.1492	100240896.0
271.153412	1390451.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116902
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Etodolac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116902
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116902
SCANS=2520
74.595596	942051.1875
84.363403	866441.375
172.112	677876672.0
172.129898	22388330.0
172.137604	18759370.0
173.115204	1885277.0
220.704102	1034513.0
228.138	4863995.0
229.141693	5937593.0
259.115814	3203623.0
270.149292	120510000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116904
PEPMASS=288.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Etodolac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116904
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116904
SCANS=2521
86.291603	1259565.0
120.818703	1318205.0
161.894104	1048278.0
172.112	522324608.0
172.130096	16425470.0
172.137604	14495290.0
173.115707	2821086.0
173.473907	1226579.0
228.138901	5338368.0
229.1418	5425654.0
229.164398	1312626.0
259.11731	2782426.0
270.149292	99763536.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116906
PEPMASS=288.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Etodolac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116906
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116906
SCANS=2522
83.318703	793695.125
172.112	216105696.0
172.129898	6897111.0
172.137695	6505795.0
173.495697	1824135.0
228.137802	2629684.0
229.141205	2956855.0
241.612106	936080.875
259.11731	2090868.0
270.149292	42412100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116907
PEPMASS=317.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pregnenolone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
INCHI=InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
INCHIAUX=ORNBQBCIOKFOEO-QGVNFLHTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116907
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116907
SCANS=2523
51.454399	8979.400391
55.0541	39667.730469
57.0695	9787.910156
58.0653	16304.679688
60.210899	7585.160156
67.053902	64980.679688
69.069702	28597.849609
71.048897	102775.0
76.857697	8337.860352
77.311996	8747.980469
79.053902	87179.75
79.059601	19463.289062
81.069603	294464.8125
81.0756	32002.400391
82.622398	7542.089844
83.049202	11153.419922
83.085297	30647.310547
85.064499	61748.078125
86.0961	22963.720703
91.054001	128592.296875
93.069504	131392.5
93.076897	12972.849609
95.0494	12686.879883
95.085197	113952.0
97.064499	99822.59375
98.068703	9866.660156
99.080597	12707.719727
105.069504	199573.09375
107.085297	158167.0
109.065002	20493.490234
109.100899	66995.523438
117.069504	86231.3125
119.085197	159272.09375
119.100899	8113.189941
121.100899	82895.46875
123.116302	33458.730469
125.0728	8204.700195
125.997902	7565.799805
128.062805	14816.75
129.069702	52799.878906
130.078598	14651.629883
131.085297	213519.703125
133.100906	239613.59375
135.116699	89278.476562
137.096405	15318.709961
137.132507	22938.160156
141.069901	16535.210938
142.077499	43691.671875
143.085403	98911.882812
144.093094	43575.140625
145.100998	218048.296875
147.116699	177883.40625
149.132294	87856.773438
151.111694	65545.28125
153.018402	10695.469727
155.085297	37435.878906
156.094193	19101.169922
157.100998	193772.203125
159.116806	608357.1875
159.132706	19482.550781
161.132401	111439.898438
163.111496	26697.070312
163.147797	29885.0
167.085007	10106.410156
169.100998	48276.769531
171.116806	70605.726562
173.132507	126946.101562
175.111603	54949.878906
175.148193	109927.796875
177.127594	17477.689453
182.1091	13603.669922
183.117004	79947.992188
184.123199	10014.75
185.132507	117379.5
187.148193	54371.96875
189.127106	31954.720703
189.163696	12073.080078
191.143402	11919.830078
195.116898	10605.480469
196.125397	17154.630859
197.132004	51028.570312
199.148193	131155.09375
200.155899	12928.009766
201.163803	42418.890625
202.349899	8813.44043
203.142303	12269.419922
211.1483	111311.796875
213.1642	46039.101562
215.179703	59171.429688
217.158707	73387.070312
225.164398	85102.0
229.1604	11183.570312
229.195297	8683.230469
233.190506	15875.160156
238.170898	12323.69043
239.179504	56174.769531
241.195496	80630.09375
243.174896	11543.709961
253.195297	17316.810547
255.210999	176022.203125
257.190704	14563.30957
257.224091	8552.259766
273.2229	21321.380859
281.226898	489731.8125
282.231201	10477.910156
299.23761	731053.125
300.2388	13990.290039
317.069489	16203.709961
317.165314	10174.519531
317.212006	15232.629883
317.247009	139332.90625
320.728485	9893.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116909
PEPMASS=317.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pregnenolone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
INCHI=InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
INCHIAUX=ORNBQBCIOKFOEO-QGVNFLHTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116909
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116909
SCANS=2524
52.5994	8891.049805
55.054001	25135.490234
58.065201	16768.710938
67.053902	42797.789062
69.069702	20234.0
71.048798	62583.339844
71.053497	17138.599609
79.054001	54394.320312
81.069603	201950.0
81.075302	21173.759766
83.085403	18928.779297
85.064301	36634.289062
85.069603	15054.360352
86.096001	41953.339844
91.054001	97654.476562
91.060898	10317.530273
93.069504	74134.203125
95.085197	72679.640625
97.064499	60023.449219
98.0681	12279.759766
105.0448	12297.669922
105.069504	140129.59375
107.085197	99970.46875
109.064796	18253.589844
109.1008	41622.820312
115.054398	9571.379883
117.069603	67378.203125
119.085098	98810.507812
119.095901	8436.549805
119.098801	8003.97998
121.100899	57060.890625
123.116898	13250.330078
129.069794	47111.089844
130.077393	13378.929688
131.085297	120054.703125
133.100998	177427.796875
135.116501	54317.0
137.096405	15624.429688
137.132904	15545.19043
141.070007	13655.980469
142.077698	27087.769531
143.085297	57387.269531
144.093201	32431.25
145.100906	159373.09375
147.116592	117860.898438
149.132202	43722.140625
151.111404	32766.960938
155.085205	36891.46875
155.862396	9496.679688
157.100906	130001.296875
159.116699	378631.09375
159.132599	16036.160156
161.132095	71436.882812
163.112503	14055.769531
163.148895	14758.209961
169.101196	42488.21875
171.116699	42392.570312
173.132401	80544.726562
173.477905	15524.209961
175.111496	37438.910156
175.147995	63035.25
177.128403	14422.769531
181.102707	9081.780273
183.116806	53260.128906
185.132507	64811.921875
187.1483	36938.941406
187.165894	8046.399902
189.128998	9935.299805
196.125107	10468.589844
197.132996	32857.128906
198.998993	9661.55957
199.147797	92243.757812
201.163498	24620.390625
211.147797	74029.148438
213.164795	17403.339844
215.179306	36963.859375
217.159195	41241.058594
225.163696	41422.5
229.159805	11381.05957
239.179596	32832.78125
241.194702	45477.210938
253.196701	14246.019531
255.210907	98897.226562
259.168488	12003.759766
273.223206	11203.730469
278.204803	8545.280273
281.226898	258500.0
297.221191	9121.150391
299.237305	409882.1875
317.0672	12015.360352
317.167694	14259.730469
317.20929	60357.390625
317.246704	89608.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116910
PEPMASS=317.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pregnenolone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
INCHI=InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
INCHIAUX=ORNBQBCIOKFOEO-QGVNFLHTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116910
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116910
SCANS=2525
55.054199	20699.679688
55.2314	7127.080078
58.064899	32665.359375
67.054199	17041.660156
69.069901	10101.700195
71.048798	37389.75
79.053902	36116.089844
81.069603	110129.703125
81.075203	16284.299805
81.485298	7559.279785
83.085602	18561.269531
85.064499	30708.460938
86.095802	38209.761719
91.053902	51478.070312
93.069603	44412.691406
95.085297	56637.578125
97.064499	36452.289062
97.071198	9944.820312
98.068199	10559.950195
105.069504	81046.34375
107.085098	58188.820312
109.065102	21142.160156
109.100502	25180.0
110.068497	8636.290039
115.055199	8581.200195
117.069702	51008.238281
119.085197	63535.898438
120.961601	8105.330078
121.100899	37213.230469
123.116798	17273.189453
129.070206	20326.119141
131.085205	89152.242188
133.1008	97001.90625
135.116699	31386.289062
137.390793	7638.890137
141.070099	11456.219727
142.077499	26578.679688
143.085403	34508.589844
144.092896	13670.019531
145.100906	100168.601562
147.116806	62925.949219
149.132401	34348.820312
151.112503	17449.560547
155.0849	26497.259766
155.098297	9458.959961
156.093597	13965.450195
157.100906	85897.507812
159.116699	223471.796875
161.131897	44131.109375
169.100601	23430.800781
171.116501	26668.640625
173.132401	46841.519531
175.111496	23034.910156
175.147903	43020.410156
183.117203	21097.390625
185.132095	36126.78125
185.147995	9488.019531
187.148499	18953.509766
197.132996	20792.689453
199.148102	55145.710938
201.163406	11709.679688
211.147995	50416.480469
213.1642	15953.980469
215.179596	30476.720703
217.157196	12797.099609
225.163696	35517.699219
239.179993	21262.019531
241.197098	19036.050781
255.210602	59684.691406
259.169586	15561.5
281.226501	124813.101562
299.237213	234647.59375
317.067413	12463.730469
317.161407	28003.310547
317.209106	58542.410156
317.245514	62760.378906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116912
PEPMASS=317.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pregnenolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
INCHI=InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
INCHIAUX=ORNBQBCIOKFOEO-QGVNFLHTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116912
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116912
SCANS=2526
119.689003	8634.19043
135.116806	9240.450195
151.111694	16247.240234
159.116699	17585.310547
182.531204	8573.530273
185.132507	13531.879883
199.148193	39809.421875
201.164307	7658.77002
211.1483	13312.169922
217.159805	11260.19043
225.163406	9789.209961
233.188599	13410.719727
241.195099	10071.769531
255.210999	79513.523438
257.190399	16651.140625
259.170593	20146.669922
273.221405	89135.101562
281.192108	19154.230469
281.226898	327933.5
282.228699	9850.450195
299.237488	2471945.0
300.23999	71119.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116913
PEPMASS=317.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pregnenolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
INCHI=InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
INCHIAUX=ORNBQBCIOKFOEO-QGVNFLHTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116913
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116913
SCANS=2527
88.444099	7984.160156
88.533699	9234.089844
159.116592	9012.459961
163.845505	8354.950195
173.494507	15041.580078
199.148407	17303.310547
255.211105	38746.878906
273.221313	28746.890625
281.226501	138950.296875
295.450714	8753.570312
299.237305	1095743.0
300.240814	40965.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116915
PEPMASS=324.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gliclazide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116915
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116915
SCANS=2528
59.3937	3387251.0
65.038399	11775280.0
68.049698	3493677.0
71.023804	5298931.0
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91.053802	138784608.0
91.060997	11328810.0
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110.1054	31356500.0
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111.103897	93645432.0
111.113403	4891824.0
111.808403	3387802.0
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119.059998	192011904.0
119.070702	10755090.0
125.107002	60801960.0
127.122597	438040896.0
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138.666504	3796368.0
151.086395	20340060.0
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155.0159	84721504.0
168.113007	47219280.0
169.120804	34346832.0
172.042007	11072050.0
173.505798	4691636.0
268.210999	3046108.0
274.258301	3108506.0
324.138	481167808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116916
PEPMASS=324.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gliclazide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116916
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116916
SCANS=2529
52.432301	3256686.0
61.885201	3873748.0
65.0382	12742470.0
67.054298	5615769.0
71.024002	5236942.0
81.069603	26103470.0
91.053902	132552400.0
91.060997	10000920.0
93.069801	8039059.0
95.085297	4807053.0
99.985001	3687397.0
109.064499	84940152.0
109.073502	4893536.0
110.0961	520911616.0
110.105499	34450820.0
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111.103897	95925552.0
111.113297	5527345.0
115.1632	4216982.0
119.059998	197208304.0
119.070602	10811830.0
125.107002	57207220.0
127.122704	478287712.0
127.134499	26309080.0
128.126007	5671385.0
151.086304	23519790.0
152.1185	4287404.0
153.102097	201868496.0
153.116806	7169394.0
155.016006	86460520.0
168.113007	44527740.0
169.120697	41833060.0
172.042206	10938200.0
173.497498	29751300.0
173.515701	4345332.0
179.319901	3996896.0
229.420593	4089363.0
315.929596	3811896.0
324.138214	495168512.0
325.141693	10401460.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116918
PEPMASS=324.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gliclazide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116918
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116918
SCANS=2530
51.627602	3242016.0
56.923698	3269249.0
60.846401	3210753.0
65.0383	15054820.0
65.041901	6189999.0
67.054199	4015787.0
71.023903	3025144.0
81.069504	26398340.0
91.053802	121741200.0
91.061096	9925616.0
93.069298	5575056.0
109.0644	83502256.0
110.096001	447530304.0
110.1054	27264320.0
110.109299	15810210.0
111.103897	84566592.0
119.059898	188775008.0
119.070503	10453840.0
120.057098	3189788.0
122.399101	3235129.0
125.106903	56219488.0
126.115402	4455280.0
127.122597	418855104.0
127.134399	18755600.0
127.139	14817990.0
151.086105	19735630.0
152.117493	5013712.0
153.101898	195702400.0
153.117004	7034302.0
155.015793	93212952.0
168.113007	41250580.0
169.120605	35359760.0
172.042496	14627240.0
173.5009	17589030.0
173.5177	4331195.0
324.137909	539548416.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116920
PEPMASS=324.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gliclazide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116920
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116920
SCANS=2531
59.414299	3222929.0
61.039799	3744649.0
65.0383	10255350.0
71.024002	4343042.0
81.069504	18506350.0
91.053902	132153200.0
91.061096	10107320.0
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110.0961	463175712.0
110.1054	29835300.0
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111.103897	87790392.0
119.059998	185072000.0
119.070702	10644470.0
125.106903	52171500.0
126.114998	3730325.0
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173.501801	12412560.0
173.518097	4001580.0
229.634796	3163643.0
324.138092	426039712.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116922
PEPMASS=324.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gliclazide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116922
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116922
SCANS=2532
65.038399	7668655.0
68.318703	3006916.0
71.0242	5416414.0
76.941101	3335382.0
81.069603	21111360.0
91.053902	109388000.0
91.061203	10136410.0
95.084297	3604690.0
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110.0961	364683392.0
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110.109703	12754860.0
111.103996	60488580.0
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119.060097	149247296.0
119.070702	7074701.0
125.107101	44332840.0
127.122704	346182016.0
127.134399	17062320.0
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134.936203	3255705.0
136.362701	2920775.0
151.086304	17548570.0
153.102097	156079600.0
153.116898	5082987.0
155.016006	78452320.0
168.113098	34779360.0
169.120895	28721310.0
172.043304	8120142.0
173.455795	4170281.0
173.471802	12934390.0
173.511398	4182772.0
235.416	2929126.0
324.138306	356401792.0
324.951904	3754600.0
325.139893	6496279.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116924
PEPMASS=324.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gliclazide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116924
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116924
SCANS=2533
108.080803	3469956.0
110.096001	175464304.0
110.105598	18580640.0
110.894302	1730029.0
111.1045	5283887.0
125.107002	53711900.0
125.118202	4461440.0
126.4599	2059961.0
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146.217499	3005491.0
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151.086395	51554280.0
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152.118301	4490189.0
153.102005	56420660.0
155.015793	3960684.0
168.113007	124164600.0
168.130402	7484284.0
169.120895	32912290.0
173.4758	14405050.0
179.359802	2025101.0
224.554993	2397242.0
281.132294	14918820.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116926
PEPMASS=324.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gliclazide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116926
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116926
SCANS=2534
101.532303	1706573.0
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111.104698	4710590.0
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168.113098	150656096.0
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169.121002	44459980.0
169.298096	2303832.0
233.559998	2657561.0
264.843506	2888367.0
281.132507	17390520.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116928
PEPMASS=324.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gliclazide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116928
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116928
SCANS=2535
91.844704	1748165.0
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110.0961	209311392.0
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111.1045	5590182.0
118.4748	1988497.0
125.107101	69514680.0
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127.122704	485215200.0
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131.300598	2633239.0
146.173004	2452865.0
151.086304	61122600.0
152.118301	4802757.0
153.102005	77444768.0
155.017105	5624918.0
162.7603	2621160.0
168.113007	154227392.0
168.130493	8853213.0
169.120804	46524300.0
173.5009	7722245.0
278.053009	3002705.0
281.132202	19360480.0
296.92749	3112782.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116930
PEPMASS=324.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gliclazide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116930
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116930
SCANS=2536
96.029999	1650670.0
98.949997	1743494.0
105.734497	2267616.0
105.784599	2545141.0
110.0961	184641296.0
110.105698	20392090.0
111.104698	2945896.0
115.158203	2292688.0
125.107101	58047312.0
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127.122704	435183104.0
127.134499	38126060.0
127.139603	15323090.0
134.221893	2622681.0
136.093704	2355421.0
146.191803	2607776.0
151.086395	60105352.0
152.118103	3250951.0
153.102097	64257552.0
155.016693	5584873.0
168.113007	144952400.0
168.1306	8194891.0
169.120697	38725360.0
281.132599	12924730.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116932
PEPMASS=324.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gliclazide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116932
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116932
SCANS=2537
92.134804	1737874.0
105.402496	1736653.0
110.0961	115646800.0
110.105698	11049010.0
111.104897	2994199.0
125.107101	34401312.0
127.122704	275337312.0
127.134499	23135310.0
127.139297	8387944.0
128.215897	2386178.0
134.716705	2152208.0
146.205795	3420168.0
151.086395	34816280.0
153.102005	44855380.0
155.016693	3674027.0
167.314407	2603571.0
168.113007	89639952.0
169.120804	23830230.0
173.475601	13799180.0
281.13269	11125650.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116933
PEPMASS=324.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gliclazide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116933
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116933
SCANS=2538
55.054001	1166151.0
56.0495	639614.125
58.592201	359118.09375
61.0397	842008.625
65.038399	4395976.0
65.652496	511749.1875
67.054001	2721240.0
68.049202	935975.3125
69.069702	649108.125
70.065102	712758.875
71.023804	3080349.0
79.054001	1621463.0
81.069603	13276790.0
82.065102	853917.375
82.077698	614212.8125
83.085297	881070.6875
90.940804	1168318.0
91.054001	73146960.0
91.170403	980737.625
93.069702	3635949.0
94.077202	406290.8125
95.049202	842887.625
95.085197	2836442.0
108.080704	1369146.0
108.915604	932837.625
109.064598	51778400.0
109.2173	848575.875
109.781403	497978.8125
109.930496	646374.3125
109.945702	4323923.0
110.096199	263350000.0
110.232597	605158.3125
110.242104	983529.625
110.251701	3211662.0
110.258499	672895.0
110.950798	577885.125
111.103897	41916680.0
111.260696	597990.1875
118.8909	1244508.0
119.060097	82069984.0
119.226196	447808.59375
119.2341	908729.0
120.057297	630698.375
124.924698	634038.3125
125.107101	30073590.0
126.115196	784525.0
126.918098	450888.59375
126.936096	3335694.0
127.122704	220716992.0
127.233597	408262.59375
127.304298	590034.625
127.315697	2512979.0
127.324501	509424.0
132.080505	2236613.0
151.086304	8904104.0
152.117996	1879070.0
152.854706	1118349.0
153.102005	81023264.0
153.342194	871126.625
153.355698	804596.3125
154.764404	509935.1875
155.0159	34339820.0
168.112793	16889950.0
169.120697	6514110.0
172.042206	3404604.0
324.137299	20010330.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116935
PEPMASS=324.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gliclazide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116935
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116935
SCANS=2539
54.334999	1862105.0
57.435902	1656693.0
63.249901	1800105.0
65.038399	9286414.0
67.054001	2264116.0
71.023697	5667445.0
79.0541	3788110.0
81.069504	19286180.0
83.085503	2286973.0
90.9403	2700454.0
91.053902	107461600.0
93.069504	3850588.0
95.084999	3973850.0
108.080803	1597109.0
109.056297	3983396.0
109.064499	70738304.0
109.945198	5615972.0
110.0961	377802912.0
110.243797	3557889.0
110.251503	3851546.0
111.095596	3441503.0
111.103897	63300840.0
111.112701	3592997.0
119.060097	110364400.0
125.107002	42892200.0
126.935303	3777793.0
127.122704	278814912.0
132.080399	2682998.0
151.086395	14351360.0
153.102005	105691696.0
155.0159	51094432.0
168.1129	19926340.0
169.120895	6326143.0
172.041901	7344668.0
200.845306	1844974.0
270.684113	1692898.0
324.137207	14684810.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116937
PEPMASS=324.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gliclazide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116937
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116937
SCANS=2540
63.420601	2851095.0
65.0383	4222910.0
65.295998	2510090.0
71.023903	2828088.0
73.736702	2485738.0
81.069397	9610627.0
91.053902	46854568.0
95.084999	2936317.0
107.041801	3078067.0
109.064499	40515480.0
109.945702	5919473.0
109.954102	2600182.0
110.096199	232538704.0
110.250702	3991666.0
111.103996	31804930.0
115.628197	2479247.0
119.060097	60213872.0
125.107201	24280790.0
126.936501	4789668.0
127.122704	205083200.0
151.086899	7472042.0
153.102005	76423184.0
155.0159	36398760.0
168.113098	16878390.0
169.121506	6421282.0
172.043503	3808791.0
173.496201	5727939.0
324.137512	16907520.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116939
PEPMASS=324.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gliclazide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116939
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116939
SCANS=2541
64.975403	1947401.0
65.0383	4104865.0
81.069504	8403340.0
86.4356	2104958.0
87.934097	2330679.0
91.053902	41956240.0
109.064598	23115420.0
109.946999	2902571.0
110.096199	144691104.0
111.103996	20670150.0
119.060097	41749280.0
125.107101	18018380.0
127.122704	127178096.0
151.086594	5970707.0
153.102005	46106100.0
155.016006	23504490.0
168.113205	10433580.0
169.121399	3849876.0
297.849915	2452017.0
324.138489	7787559.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116941
PEPMASS=324.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gliclazide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116941
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116941
SCANS=2542
65.0383	2199590.0
67.0541	803681.625
71.024002	1529401.0
74.024498	765491.8125
81.069504	5063511.0
91.053902	24589980.0
93.069504	1820882.0
109.064499	16252100.0
109.945999	1412073.0
110.096001	79239712.0
110.250397	1781283.0
110.950897	771943.625
111.103897	14876240.0
119.059998	27169720.0
119.2342	739116.3125
125.107002	8201692.0
126.936996	1004753.0
127.122597	60590912.0
151.0867	2342201.0
153.101898	23253230.0
153.502197	775683.375
155.015793	10397990.0
168.112793	4468307.0
169.121002	2054479.0
173.516907	1458283.0
192.231903	824885.625
239.770599	817138.375
282.930695	760692.6875
324.138	4570076.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116942
PEPMASS=324.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gliclazide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116942
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116942
SCANS=2543
101.089104	4684.27002
101.471802	5434.330078
104.5196	3981.820068
105.237701	4283.209961
109.946899	8327.839844
110.0961	312446.6875
110.249603	5186.290039
111.104202	13514.580078
125.107101	91425.15625
126.937798	16307.94043
127.122704	678246.875
127.312798	15775.759766
151.086304	84530.070312
152.118896	11789.25
153.090103	8795.070312
153.102097	87735.023438
153.740295	5346.109863
155.015594	10842.320312
163.261002	6309.339844
168.098495	13493.219727
168.113007	203439.296875
169.120895	55380.0
170.378098	6009.200195
173.518295	8339.660156
207.512894	7900.97998
281.132294	21395.630859
316.227692	7547.870117
327.526886	7075.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116944
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116944
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116944
SCANS=2544
56.049198	88964832.0
56.0527	11921910.0
58.061298	16391320.0
58.064899	518579904.0
58.068501	75631752.0
58.070301	20053700.0
61.374199	3181124.0
72.067802	10602860.0
73.0103	3538976.0
76.606598	2524756.0
78.748703	2731594.0
85.076103	4154578.0
88.021698	6454697.0
90.036797	8248067.0
98.0056	10044140.0
99.091202	45695832.0
100.021103	9000820.0
100.099098	70662144.0
100.1073	5004443.0
111.013397	40960440.0
112.0214	8588020.0
112.946297	2599077.0
113.028999	41293192.0
116.015999	10643670.0
129.048904	3181751.0
131.0634	294835392.0
131.075699	12592060.0
138.037094	7685980.0
139.032104	52290800.0
139.051605	3339387.0
141.048294	4168174.0
142.985504	12109610.0
143.992905	5288538.0
147.058701	8040879.0
151.661407	2892201.0
154.055603	101811600.0
155.063507	233589200.0
171.002899	4060369.0
171.017105	8864185.0
176.120407	2830376.0
186.003693	3428757.0
186.0271	2940968.0
187.035599	34178160.0
187.089294	9860205.0
199.035797	17731590.0
215.067001	69486464.0
231.087296	3941854.0
232.093597	123683296.0
243.085907	94856432.0
251.044693	3307470.0
258.07309	59901460.0
271.105011	74180192.0
286.128204	75442304.0
286.184296	3107122.0
301.082703	3655932.0
314.110687	10388630.0
332.121399	726959872.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116946
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116946
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116946
SCANS=2545
51.262501	5045239.0
53.605999	5925316.0
56.049301	113006400.0
56.052601	16872720.0
58.061401	23899400.0
58.064899	651538880.0
58.0686	96864840.0
58.0704	24469820.0
72.068298	10178280.0
75.383003	5573907.0
88.021301	4840174.0
98.005699	8203428.0
99.0914	54605832.0
100.021698	12210270.0
100.099197	83812176.0
110.807198	5827597.0
111.013298	52913260.0
112.0215	12864730.0
113.028999	45023992.0
116.0168	8524569.0
131.063507	349645696.0
131.075806	16814990.0
138.037094	7403021.0
138.212006	5556276.0
139.032303	54906740.0
142.985992	19641260.0
143.992996	9449513.0
147.058304	6628042.0
154.055695	126041104.0
155.063599	251720608.0
187.035995	38872960.0
187.0905	9038133.0
199.035599	24205580.0
209.230194	5686734.0
215.067307	80310736.0
226.388107	6322965.0
232.093796	127713800.0
243.086105	94545184.0
258.07309	59801300.0
271.079803	6656426.0
271.104889	81872464.0
286.097198	7695728.0
286.128601	80834448.0
314.112213	16656720.0
332.121613	776812416.0
342.031799	5184987.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116948
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116948
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116948
SCANS=2546
54.692001	5951000.0
54.7453	5164965.0
56.049301	89338368.0
56.052601	12143050.0
58.064899	529776096.0
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58.0704	22400360.0
72.0681	13015930.0
81.310303	5660076.0
88.0214	5939066.0
89.216904	5213479.0
90.0373	10760470.0
90.042999	5566101.0
98.006203	7724576.0
99.0914	42571608.0
100.021797	11242390.0
100.099197	66971900.0
111.013603	45840448.0
112.021797	11829850.0
113.0289	43723920.0
131.063507	299780992.0
131.076004	14369300.0
131.248306	6130831.0
138.037094	6718501.0
139.032196	55747160.0
142.985794	16006690.0
143.994003	6068474.0
147.058807	6040730.0
154.055801	94681800.0
155.063507	231701504.0
165.346802	5703125.0
181.9785	5687425.0
186.028305	10541140.0
187.035797	34666272.0
187.090698	10874000.0
199.035294	19048470.0
203.654404	6361335.0
215.067307	61692740.0
232.093903	134542592.0
243.086105	86810792.0
258.07309	55446472.0
269.941589	5859483.0
271.077789	6377516.0
271.105011	72304320.0
286.128693	77365240.0
314.111603	12073280.0
332.121613	698409600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116950
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116950
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116950
SCANS=2547
50.697498	5313273.0
56.049198	80582768.0
56.052601	11696820.0
58.061199	16641370.0
58.064899	497908000.0
58.068501	77589376.0
58.070301	18530030.0
58.088799	5634563.0
58.9412	5107524.0
68.047401	5378650.0
68.427803	5373697.0
72.0681	11279040.0
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100.021698	11071430.0
100.098999	50602020.0
105.059998	5408729.0
111.013397	38243600.0
111.0289	4622352.0
112.0214	6350899.0
113.0289	41528680.0
131.0634	224831008.0
131.075104	13059850.0
138.037506	6124149.0
139.031906	42017240.0
142.984299	16210310.0
147.058395	6736567.0
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154.055496	77841904.0
155.0634	152502896.0
171.003006	6468570.0
187.035507	19458270.0
199.036301	13439200.0
215.067001	55419940.0
232.093506	83407112.0
243.085693	53733540.0
258.072906	40232000.0
271.104492	44564060.0
286.128113	48228280.0
332.121094	516696000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116951
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116951
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116951
SCANS=2548
52.1408	4490254.0
52.212601	3977579.0
54.208599	5174295.0
56.049301	46340340.0
56.0527	6111330.0
58.064899	248772496.0
58.0686	36680880.0
64.405602	4064904.0
80.750298	4061028.0
99.091301	26632040.0
100.099297	30179670.0
111.013397	19308590.0
112.021698	4854230.0
113.029099	18667090.0
131.063507	139199904.0
139.032303	21201720.0
142.986206	7558084.0
154.055801	41872460.0
155.063599	102522200.0
173.475296	17967850.0
187.035095	20029010.0
198.729202	4391341.0
199.035294	10599540.0
215.067093	26568990.0
232.093796	58037140.0
243.085907	37198888.0
248.182693	4327978.0
258.072601	25926120.0
271.104797	34638888.0
286.12851	31958870.0
332.12149	350361984.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116953
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116953
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116953
SCANS=2549
110.008102	10421.490234
111.008202	8691.230469
111.0159	28234.710938
126.003899	20362.259766
131.065994	111299.796875
139.036407	11847.969727
142.988495	27574.689453
143.996094	11471.679688
145.004105	14652.240234
147.058594	26384.970703
154.057404	36878.910156
155.064804	333030.5
155.442398	37048.480469
155.457199	12226.419922
156.075195	36468.570312
186.004395	53597.441406
187.036102	288524.3125
188.046906	22161.119141
211.024094	21910.75
212.042892	33666.589844
215.067703	932773.8125
226.050507	28663.320312
232.094101	4793115.0
232.135696	123719.601562
238.011002	37656.570312
241.070404	92000.101562
243.086594	1144405.0
251.042801	288499.40625
252.054596	23876.300781
257.095215	22928.519531
258.0737	3444216.0
258.122314	98066.132812
269.058594	19283.960938
271.105499	1031120.0
284.1091	76230.25
285.119202	22893.619141
286.129089	2005374.0
287.064514	118222.601562
287.098114	24662.699219
296.100189	127282.601562
297.108093	88556.703125
301.079895	173037.5
302.114502	56654.101562
314.111694	684893.5
332.122101	123762800.0
333.123199	403659.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116955
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116955
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116955
SCANS=2550
87.688797	1249762.0
99.092003	3517878.0
100.099602	3420493.0
111.796898	1738840.0
116.960503	1926551.0
131.063507	24456620.0
147.058502	10460610.0
152.574402	2104698.0
154.056198	6580433.0
154.469101	2327080.0
155.063599	113666000.0
155.078995	5671951.0
170.009293	3613878.0
172.025101	6356363.0
186.004303	11366240.0
187.035706	82153440.0
187.091599	2356444.0
203.032303	2734512.0
215.0672	181540800.0
215.091904	7128976.0
226.048203	4634602.0
232.093903	767281216.0
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232.134995	20825170.0
238.011703	5284928.0
241.070694	10283940.0
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258.073303	467853504.0
259.079193	3001195.0
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286.128601	304889696.0
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296.100586	19915640.0
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301.079102	26936130.0
302.115509	9724723.0
314.111115	114385696.0
334.920197	2555877.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116957
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116957
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116957
SCANS=2551
86.533897	2657979.0
89.836403	2257967.0
92.303902	2553192.0
99.092201	3028193.0
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103.542	2665114.0
131.063507	25225410.0
147.059006	7943148.0
154.056396	5188982.0
155.063599	98082720.0
172.026001	5319461.0
186.005203	7263419.0
187.035797	71850760.0
215.0672	176195696.0
215.091995	9870059.0
226.102005	4763877.0
232.093903	689481792.0
232.122406	22650130.0
232.134598	18105560.0
241.070496	6124052.0
243.086197	200071104.0
251.042206	26879590.0
255.086899	7090952.0
258.073212	404036096.0
271.105194	116789296.0
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276.19989	4295930.0
284.107513	7019635.0
286.128601	280226816.0
287.063812	11140080.0
296.101501	15788290.0
301.079102	23402300.0
302.11731	7728264.0
314.111115	98923136.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116959
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116959
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116959
SCANS=2552
104.109001	1763417.0
131.064102	5007607.0
155.063705	19717960.0
159.897202	2784605.0
162.214706	2815138.0
168.110596	3062744.0
187.035507	14856180.0
211.069595	2862709.0
215.067398	30357200.0
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251.044693	4787116.0
258.073303	87531568.0
270.54071	3563968.0
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286.12851	54228280.0
296.101715	5828900.0
314.111511	22832260.0
328.101898	3317671.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116960
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116960
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116960
SCANS=2553
55.9949	2724160.0
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72.067902	8331030.0
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83.072701	3016894.0
88.0214	2531318.0
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100.021301	5995841.0
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113.0289	26392260.0
116.0158	4533018.0
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131.0634	181213200.0
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139.032104	26756010.0
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154.055695	52954912.0
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187.035599	20853130.0
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215.067001	19197720.0
232.093903	27657950.0
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271.104889	12168120.0
286.129395	8589414.0
301.05011	2930416.0
332.122498	19164310.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116962
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116962
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116962
SCANS=2554
55.896301	2568049.0
56.049198	75322800.0
58.0648	494023808.0
58.069901	13229710.0
61.1852	2856833.0
70.994797	4172019.0
72.067802	10485680.0
79.813904	2643338.0
81.528999	2970563.0
98.005501	7262511.0
99.084702	2916157.0
99.091301	41904780.0
100.098999	48480528.0
101.648804	2819999.0
111.013298	25010480.0
112.021103	7354784.0
113.0289	24311050.0
119.398399	2968280.0
128.4944	2477848.0
130.4505	2465645.0
131.0634	177237792.0
139.031998	25382950.0
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147.059402	3355580.0
154.055603	51771900.0
155.0634	96509128.0
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187.035706	19912540.0
196.089905	4106808.0
199.035294	4839332.0
207.822693	2819498.0
215.066803	16610480.0
232.093903	29938690.0
243.086105	20768760.0
258.073486	9475527.0
263.176208	2497210.0
271.105194	15272470.0
286.128693	9590734.0
332.121307	20848910.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116963
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116963
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116963
SCANS=2555
54.771099	2845047.0
55.636398	2474096.0
56.049099	71273296.0
58.006901	10658890.0
58.009899	3080270.0
58.0648	504856384.0
58.1245	8755183.0
72.067802	10275860.0
73.075897	3019714.0
85.0756	3437433.0
90.037201	3159963.0
98.005501	7440028.0
99.085403	3123595.0
99.091301	34038140.0
100.020699	4706066.0
100.092598	4159914.0
100.098999	55771672.0
104.807602	2807430.0
111.013298	25450480.0
112.020699	6223239.0
113.028801	19425480.0
116.016197	3177835.0
116.093597	2937482.0
131.063293	168031600.0
139.032104	20317010.0
142.985107	9230206.0
147.057907	4992385.0
154.055695	50831740.0
155.063507	97408968.0
155.077805	5472226.0
187.035294	17898640.0
196.089493	4205196.0
199.035706	6101901.0
215.066498	15267250.0
232.093796	30303360.0
243.085693	18728620.0
258.04541	2770685.0
258.073792	9911994.0
271.105591	8880980.0
286.12851	9299986.0
296.257385	3067362.0
319.917206	2845713.0
332.122101	18478440.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116964
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116964
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116964
SCANS=2556
56.049099	65746860.0
58.007099	11954800.0
58.064701	471624512.0
58.069901	13589420.0
58.121101	4746467.0
58.1245	10133640.0
61.2757	2246774.0
62.6777	2247452.0
72.067703	9114800.0
74.4879	3256603.0
75.308899	2500640.0
82.079399	2615394.0
88.021103	2453095.0
90.036903	4554172.0
95.639397	2373279.0
98.005402	8601178.0
98.083603	2896095.0
99.091202	39732460.0
100.021103	4568464.0
100.0989	48161952.0
102.814903	2685353.0
111.013199	22707660.0
112.020798	7705237.0
113.028801	18984940.0
116.016403	3107843.0
131.063293	162140608.0
131.264694	2976203.0
132.827805	2685163.0
138.037399	3359339.0
139.031906	27259480.0
142.985596	7290171.0
143.994003	3901448.0
144.983307	2851117.0
147.059296	3253631.0
154.055496	50152448.0
155.063293	94088096.0
165.745605	2859479.0
173.517502	5194523.0
187.035202	15800070.0
196.089493	4692117.0
215.066605	11652710.0
232.093399	24716740.0
243.085403	20043450.0
258.072205	8400008.0
271.104187	9671528.0
286.128296	7724458.0
332.121185	15010910.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116965
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116965
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116965
SCANS=2557
54.4081	2597152.0
56.0466	4041338.0
56.049301	75032600.0
58.007702	17698780.0
58.064899	518397408.0
58.070202	14740280.0
58.124298	14436700.0
69.583	2888472.0
72.068001	8858293.0
88.021797	3507679.0
90.036903	2995287.0
98.0056	8888904.0
99.091499	41450248.0
100.021202	4534448.0
100.099297	52290100.0
110.004501	2744028.0
111.013603	24586200.0
112.0214	4588992.0
113.029099	21753940.0
114.9636	3255972.0
115.923203	2896139.0
116.016098	2691959.0
129.219894	2386413.0
130.869003	2553271.0
131.063599	181612192.0
138.037598	4392948.0
139.032196	26217190.0
142.985397	7637007.0
143.9944	3621506.0
154.055893	53874192.0
155.063705	87679536.0
173.517303	5269103.0
187.035706	13559260.0
196.090393	5393178.0
199.035599	4660390.0
215.0672	11409920.0
221.016205	3758571.0
232.093994	19747660.0
243.086197	16822780.0
258.072296	6874611.0
271.105408	13398130.0
286.128296	10462320.0
299.060608	2668287.0
332.121796	15257100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116966
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116966
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116966
SCANS=2558
86.833504	1287588.0
94.898499	1280003.0
99.091202	3080217.0
100.098999	2774543.0
108.482101	1552163.0
131.063599	16059540.0
143.993393	2677644.0
147.058594	7257269.0
154.055298	4877102.0
155.063507	79265368.0
170.009293	2156669.0
172.0242	6505775.0
173.497696	5415528.0
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185.367096	2117145.0
186.004105	6583503.0
187.035599	53861768.0
196.090302	3689470.0
211.9151	2553476.0
215.0672	125088704.0
226.048096	4643885.0
231.639099	8196135.0
232.093796	530051008.0
232.566605	8287287.0
233.098801	2880277.0
241.069702	5661596.0
242.597504	2631396.0
243.085999	141273104.0
251.042297	20536970.0
252.052505	2811554.0
256.017792	2618583.0
257.536804	5567639.0
258.073303	308312896.0
258.624512	4161640.0
259.080811	4854650.0
271.105011	73768352.0
284.109894	5672092.0
286.12851	208156096.0
286.772095	3226444.0
287.063599	10561070.0
296.100494	12012890.0
297.108002	3370394.0
301.079407	17484960.0
302.117493	9734698.0
314.110992	86435104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116967
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116967
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116967
SCANS=2559
86.567596	1272362.0
98.698196	1724007.0
99.092003	3226307.0
100.099503	1878819.0
126.327003	2818137.0
126.5121	1771353.0
131.063507	18954810.0
136.158203	2055247.0
143.993607	3101905.0
147.058395	9552196.0
154.055603	4417289.0
155.063599	81418944.0
170.025101	2899068.0
172.024704	5041485.0
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176.301102	2398333.0
186.003906	6195405.0
187.035706	57346800.0
196.091797	3407330.0
215.0672	136025296.0
217.224197	2585693.0
230.078293	3652228.0
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257.088593	2996086.0
258.073212	325294592.0
258.600311	2595360.0
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284.110901	5755341.0
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286.128601	211502496.0
287.062103	9229921.0
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296.101105	13686570.0
297.107208	5168068.0
301.079193	16913330.0
302.119293	5899652.0
314.110809	81343904.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116968
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116968
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116968
SCANS=2560
99.091103	3223722.0
99.727501	1528389.0
101.064598	1601999.0
131.063705	13051180.0
137.529999	2300967.0
137.780594	2107423.0
143.992798	2732022.0
147.059006	5180832.0
154.056396	5096050.0
155.050903	4177029.0
155.063507	67479672.0
172.025604	3318443.0
186.004303	6562015.0
187.035797	44501560.0
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203.0345	2994229.0
215.067307	102719000.0
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297.108002	5242265.0
301.078796	13857130.0
302.113098	5559928.0
314.111115	74454152.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116969
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116969
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116969
SCANS=2561
87.340202	1195462.0
87.932999	1186420.0
93.894302	1448899.0
99.091599	5037206.0
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100.099602	3229656.0
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155.063904	90633688.0
162.265198	2470752.0
172.025299	4959636.0
186.003998	6933856.0
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215.067398	143015200.0
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238.013	3156754.0
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251.042007	24657410.0
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258.073212	350628512.0
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286.128296	241479696.0
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297.106995	7039872.0
301.079315	19757880.0
302.115601	5450067.0
314.110901	95056728.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116970
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Nizatidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116970
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116970
SCANS=2562
87.474899	1438220.0
99.092102	2603338.0
131.063599	14287270.0
147.058395	8265841.0
154.055496	2925602.0
155.063599	78413912.0
172.025101	6228170.0
186.0047	5387853.0
187.035797	47986768.0
196.089401	4659759.0
207.149002	2757942.0
215.067307	118653104.0
218.154205	3377806.0
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241.070297	7778238.0
243.085999	126596800.0
251.042404	17375080.0
257.538208	5314404.0
258.073303	296108096.0
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271.105194	78279672.0
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285.503113	3368467.0
286.128601	205321904.0
287.062805	8137386.0
296.100098	10084170.0
297.108185	4637354.0
301.078796	13717860.0
302.120911	6047668.0
314.111115	78339424.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116971
PEPMASS=337.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116971
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116971
SCANS=2563
52.318802	3773350.0
56.049198	217744192.0
56.0527	34452640.0
58.064899	18104820.0
58.925201	3669798.0
71.049103	4982337.0
72.080399	184351392.0
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116.106598	555977024.0
116.116898	31430300.0
116.120903	19263210.0
119.849899	4084903.0
120.080399	17206860.0
120.088799	4501829.0
134.096893	4967151.0
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144.281998	4084621.0
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148.0755	50151192.0
150.091202	7890352.0
160.076401	8931489.0
173.475296	15403580.0
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202.100296	427.26001
216.100296	5431903.0
218.117599	66660888.0
222.1129	15540570.0
230.117798	4963010.0
248.128296	8791090.0
260.128204	47120608.0
277.15451	11435360.0
286.169312	3859105.0
319.201996	126790800.0
337.212799	1489192960.0
338.2164	4817918.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116972
PEPMASS=337.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116972
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116972
SCANS=2564
56.049301	269011296.0
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56.297001	7242658.0
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319.202393	183864400.0
328.13089	8256267.0
337.213013	1941756032.0
338.216614	24763250.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116973
PEPMASS=337.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116973
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116973
SCANS=2565
56.049301	270949696.0
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160.075607	11482810.0
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180.102005	24749910.0
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260.128906	58843700.0
277.156097	9842305.0
319.202301	170710000.0
337.213196	1834702976.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116974
PEPMASS=337.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116974
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116974
SCANS=2566
56.049198	235611504.0
56.0527	37743520.0
58.065102	16269950.0
61.1054	7262992.0
68.203102	7570005.0
72.080399	183200496.0
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74.0597	184096192.0
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86.494499	8049979.0
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120.080399	23098980.0
134.096802	8765411.0
148.075607	46877660.0
160.076004	11853120.0
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222.112396	26365720.0
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270.893402	10254290.0
319.201904	141002400.0
322.074707	8252901.0
337.212708	1531510016.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116975
PEPMASS=337.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116975
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116975
SCANS=2567
50.121498	7811642.0
51.5704	7198959.0
56.049301	189814896.0
56.0527	30093970.0
56.7897	8841086.0
57.3092	7112575.0
58.065201	15525810.0
62.483898	6468787.0
72.080498	162852000.0
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74.0597	151124992.0
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104.297897	6464398.0
109.392197	6947766.0
110.059799	25318160.0
116.106598	487689408.0
120.080704	19832220.0
134.259094	6913402.0
141.267807	7710145.0
148.075607	52970140.0
148.632996	8303854.0
150.091705	9487360.0
160.076904	8155973.0
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260.128204	45911080.0
319.202087	117035600.0
337.212891	1325985024.0
338.216797	8748329.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116976
PEPMASS=337.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116976
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116976
SCANS=2568
98.096199	4273886.0
98.104202	517171.0
104.343597	91732.976562
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114.091103	1601254.0
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120.081497	105162.796875
130.572906	112816.0
136.075699	394567.40625
136.085205	98911.257812
144.0811	178972.5
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150.165497	171890.40625
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162.091995	272958.1875
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204.102097	794294.8125
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206.118103	450292.6875
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216.141495	192074.203125
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218.155304	525216.1875
220.133606	297582.90625
222.112793	1604319.0
224.7258	144236.796875
230.117996	2453021.0
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319.202698	614917184.0
320.205505	1092307.0
337.213501	337410816.0
338.216492	3326920.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116977
PEPMASS=337.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116977
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116977
SCANS=2569
98.096001	21808990.0
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301.191803	15888530.0
319.202606	2706509056.0
337.213409	62754240.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116978
PEPMASS=337.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116978
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116978
SCANS=2570
90.640999	4296666.0
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301.194	15683760.0
319.202698	2591098112.0
320.206604	7689818.0
337.213104	50304152.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116979
PEPMASS=337.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116979
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116979
SCANS=2571
87.2995	3458704.0
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319.202698	1789334016.0
320.209106	9593521.0
337.214203	26087130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116980
PEPMASS=337.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116980
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116980
SCANS=2572
98.096603	11745830.0
107.994904	3576714.0
114.558998	4632091.0
116.106697	92110992.0
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123.837303	3906249.0
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275.176208	24562000.0
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277.155914	14684640.0
277.191711	7870791.0
319.202606	1058947968.0
337.213593	24365450.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116981
PEPMASS=337.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116981
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116981
SCANS=2573
53.586899	898285.875
55.995098	1377761.0
56.0494	47433100.0
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72.793999	938981.875
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82.468201	953815.875
86.7304	1203643.0
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180.102402	1807389.0
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222.113297	2179231.0
244.083893	978130.625
260.127991	3088742.0
319.2034	3396746.0
337.212891	21316210.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116982
PEPMASS=337.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116982
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116982
SCANS=2574
55.9949	1964010.0
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222.111893	1439512.0
260.127991	3968290.0
319.201813	4682104.0
337.212585	30040040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116983
PEPMASS=337.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116983
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116983
SCANS=2575
50.081001	877042.5
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222.112701	1961023.0
260.129303	3732828.0
319.202393	5692086.0
337.212891	24150840.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116984
PEPMASS=337.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116984
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116984
SCANS=2576
51.256901	891776.3125
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222.111801	1220860.0
241.145203	1181901.0
248.128098	1396240.0
260.127502	4220234.0
319.200897	5670779.0
337.212311	27547640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116985
PEPMASS=337.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116985
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116985
SCANS=2577
55.994701	1475011.0
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302.932495	1187204.0
306.608307	1264062.0
319.202911	4203977.0
337.212585	25728950.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116986
PEPMASS=337.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116986
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116986
SCANS=2578
90.365501	891346.5
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337.213013	30662750.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116987
PEPMASS=337.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116987
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116987
SCANS=2579
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337.212891	35205940.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116988
PEPMASS=337.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116988
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116988
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320.208405	2325202.0
337.212494	36719248.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116989
PEPMASS=337.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116989
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116989
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116990
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=acebutolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116990
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116990
SCANS=2582
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319.963806	5766548.0
320.207214	2168018.0
337.213104	23315140.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116991
PEPMASS=347.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Corticosterone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O
INCHI=InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
INCHIAUX=OMFXVFTZEKFJBZ-HJTSIMOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116991
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006116991
SCANS=2583
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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INCHIAUX=OMFXVFTZEKFJBZ-HJTSIMOOSA-N
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006117005
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117005
SCANS=2593
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293.189697	24182.359375
311.2005	33965.820312
329.21109	69722.046875
347.221893	125536.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117007
PEPMASS=347.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Corticosterone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O
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INCHIAUX=OMFXVFTZEKFJBZ-HJTSIMOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117007
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117007
SCANS=2594
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175.112	20477.720703
293.19101	10423.349609
329.212311	11377.769531
347.221802	30101.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117009
PEPMASS=363.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117009
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117009
SCANS=2595
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363.217712	100927000.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117011
PEPMASS=363.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006117011
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117011
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365.991699	1167141.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117013
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117013
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117013
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117022
SCANS=2602
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345.206909	69749616.0
346.208313	1511660.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117024
PEPMASS=363.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117024
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117024
SCANS=2603
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328.198792	2469628.0
338.324707	918917.1875
345.206909	62838380.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117026
PEPMASS=363.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cortisol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
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INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117026
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117026
SCANS=2604
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328.200195	1393342.0
345.207001	30132310.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117027
PEPMASS=363.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cortisol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
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INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117027
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117027
SCANS=2605
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309.184692	50885.269531
327.195312	73074.796875
345.206207	22430.900391
363.216797	163812.5
363.260803	14387.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117029
PEPMASS=363.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cortisol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117029
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117029
SCANS=2606
55.0541	10782.019531
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00006117030
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117030
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343.506714	8742.790039
346.849213	9665.349609
363.217804	40517.839844
END IONS

BEGIN IONS
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PEPMASS=390.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117032
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117032
SCANS=2608
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
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PI=PI
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INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006117034
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117034
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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275.091309	118685.0
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291.114014	84045.367188
302.081787	3519990.0
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315.116211	35460.328125
319.110291	48069.589844
359.102814	77277.3125
390.145996	12364930.0
391.106812	31863.109375
391.148895	398532.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117038
PEPMASS=390.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tadalafil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117038
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117038
SCANS=2611
50.015499	33217.71875
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61.699001	21738.089844
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100.0392	189283.296875
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247.072006	362559.1875
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249.078995	136912.40625
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250.132706	171857.0
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259.071289	156122.796875
260.071808	58351.910156
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272.071503	219847.09375
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275.090607	111382.296875
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291.114502	90583.703125
302.082214	2998142.0
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315.116211	29877.880859
319.110413	34063.710938
359.107697	65220.71875
373.120697	45643.261719
390.146515	10316000.0
391.149597	301423.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117040
PEPMASS=390.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tadalafil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117040
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117040
SCANS=2612
50.015301	53792.738281
67.054398	27329.25
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259.071411	168972.703125
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263.143402	114209.601562
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276.101593	69317.007812
291.114685	81331.273438
302.081604	3304284.0
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303.083496	67316.4375
319.107208	56595.820312
359.106506	58705.378906
390.145813	11090420.0
391.148987	338191.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117041
PEPMASS=390.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tadalafil - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117041
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117041
SCANS=2613
115.056198	26095.390625
124.737396	38934.960938
124.749496	27246.550781
129.065598	241902.0
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183.092896	56965.199219
197.071396	148474.703125
204.083099	120361.101562
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225.065994	82327.03125
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232.076294	625034.375
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240.113693	928721.0
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246.092499	42945.238281
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250.133408	320880.09375
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262.120209	735269.625
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345.124695	56497.46875
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372.136993	38658.851562
373.120209	451886.1875
390.146698	7258408.0
391.149811	5209084.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117043
PEPMASS=390.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tadalafil - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117043
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117043
SCANS=2614
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302.082703	4450901.0
304.100403	42952.878906
319.108887	306902.0
345.12381	81783.492188
360.134186	48584.738281
362.151093	69962.476562
372.138214	49177.769531
373.073212	45777.570312
373.120209	571434.875
390.146912	3889764.0
391.149902	5669354.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117045
PEPMASS=390.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tadalafil - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117045
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117045
SCANS=2615
103.673302	20388.779297
115.056	35531.300781
124.744499	34885.140625
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183.093201	55471.441406
188.072403	29247.779297
197.071396	187924.296875
204.061905	39262.5
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219.076904	138401.0
225.066406	103766.601562
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266.832611	66877.65625
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269.394409	56828.269531
273.087311	4272329.0
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276.102509	228204.59375
291.117798	55593.738281
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319.108795	253453.796875
345.123688	79011.546875
360.134613	43554.640625
362.15271	46794.339844
372.135712	51750.730469
373.119995	573721.375
390.146393	8809433.0
391.149506	5618326.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117047
PEPMASS=390.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tadalafil - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117047
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117047
SCANS=2616
115.056297	30432.839844
124.7873	26330.660156
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129.065598	259279.703125
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168.071701	99547.601562
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173.496796	54785.371094
174.056595	52082.441406
197.071198	110386.203125
204.083099	107560.898438
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225.065002	78959.28125
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233.085403	69088.007812
240.113693	985716.875
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319.108795	255626.40625
345.124115	72224.75
360.135895	56373.058594
362.149689	55237.101562
372.135986	46111.148438
373.119995	555939.3125
390.146393	5616427.0
391.149414	5873144.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117049
PEPMASS=390.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tadalafil - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117049
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117049
SCANS=2617
115.055901	51170.570312
124.792198	26233.080078
124.813698	32464.880859
129.065704	242835.203125
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144.080795	502745.3125
168.071793	106276.296875
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183.093597	40270.371094
197.071304	155892.796875
204.084396	71398.898438
219.077606	115337.703125
225.066299	98072.929688
231.078003	88235.929688
232.076294	573091.875
233.085098	65746.140625
240.1138	844164.8125
245.092804	204510.59375
246.093201	63021.050781
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262.1203	739520.6875
262.13559	596234.375
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266.833893	46637.699219
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273.087585	3494192.0
274.087494	156016.796875
276.102692	209292.296875
302.082489	4015508.0
304.100006	41945.429688
319.108704	224551.90625
345.124786	81769.476562
359.106812	43946.121094
362.148712	43723.320312
372.138214	64674.191406
373.119904	469125.09375
390.146698	3898132.0
391.149811	4753030.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117050
PEPMASS=407.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117050
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117050
SCANS=2618
55.054298	7274513.0
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111.044601	8710415.0
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167.073105	12624110.0
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180.080902	19560890.0
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182.096405	9662991.0
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192.081406	7938740.0
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196.0755	79484096.0
204.082397	11634740.0
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222.091293	294700992.0
224.128204	222201696.0
236.108002	11516120.0
247.121002	8855434.0
283.144287	112723200.0
407.197113	1313483008.0
408.205597	8522608.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117052
PEPMASS=407.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117052
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117052
SCANS=2619
56.049301	152850096.0
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180.082108	12668300.0
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182.097	10336800.0
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204.082397	12458720.0
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281.315308	7100035.0
283.144287	95383480.0
407.197205	1109703040.0
408.19931	7737945.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117054
PEPMASS=407.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117054
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117054
SCANS=2620
56.049198	122733504.0
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283.144196	108964496.0
391.518005	5271460.0
407.196991	1333944960.0
408.2005	10312880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117056
PEPMASS=407.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117056
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117056
SCANS=2621
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222.0914	287716512.0
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224.128098	222570000.0
236.106796	12119590.0
283.144409	117287296.0
407.197296	1248124032.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117057
PEPMASS=407.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117057
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117057
SCANS=2622
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407.19751	1292919040.0
408.200409	8148179.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117059
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CHARGE=1
MSLEVEL=2
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PI=PI
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SPECTRUMID=CCMSLIB00006117059
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117059
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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PI=PI
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INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117061
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117061
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117063
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
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INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117063
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117063
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407.197906	45593472.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117064
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
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INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117064
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117064
SCANS=2626
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407.196899	32950870.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117066
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
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INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117066
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117066
SCANS=2627
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117068
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
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INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117068
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117068
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117069
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117069
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117071
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
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INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117071
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117071
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406.387695	1696578.0
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412.542389	3536967.0
412.59729	1744807.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117073
PEPMASS=407.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117073
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117073
SCANS=2631
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300.435394	1528680.0
407.19751	8974558.0
412.763397	1511263.0
412.8367	2189981.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117075
PEPMASS=407.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
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INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117075
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117075
SCANS=2632
55.0541	3319831.0
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224.128006	36533768.0
283.144104	10820150.0
407.197113	12608850.0
412.933014	2361660.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117077
PEPMASS=407.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
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INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117077
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117077
SCANS=2633
113.640099	908664.875
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389.18869	3639603.0
407.197815	30622570.0
408.201691	1538519.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117079
PEPMASS=407.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117079
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117079
SCANS=2634
124.012497	1146418.0
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389.185394	3390942.0
407.19751	26647240.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117081
PEPMASS=407.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117081
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117081
SCANS=2635
109.748001	920953.625
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407.196014	27086490.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117083
PEPMASS=407.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117083
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117083
SCANS=2636
122.738899	988487.8125
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307.304688	1216358.0
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407.198212	24632800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117084
PEPMASS=407.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carvedilol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117084
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117084
SCANS=2637
107.347298	783256.8125
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120.693497	943713.8125
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341.755615	1201683.0
342.139008	1524166.0
389.186096	2495685.0
407.197906	17116480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117086
PEPMASS=489.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=vardenafil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117086
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117086
SCANS=2638
54.034	46081.128906
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489.228485	97625664.0
490.231415	3694519.0
490.311493	77131.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117088
PEPMASS=489.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006117088
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117088
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117090
PEPMASS=489.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=vardenafil - 40.0 eV [M+H]+
PI=PI
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INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117090
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117090
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117091
PEPMASS=489.228
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=vardenafil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117091
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117091
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117093
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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SPECTRUMID=CCMSLIB00006117093
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117093
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117095
PEPMASS=489.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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BEGIN IONS
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BEGIN IONS
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490.231506	3372654.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117102
PEPMASS=489.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=vardenafil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117102
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117102
SCANS=2647
52.970901	35747.929688
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286.14621	56571.660156
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324.138702	175888.90625
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339.149902	742465.125
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344.148499	171251.0
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360.128296	84408.84375
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461.200012	190323.5
487.21109	50511.039062
489.229401	93541056.0
490.232208	3494528.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117103
PEPMASS=489.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=vardenafil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117103
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117103
SCANS=2648
51.986099	8280.320312
52.840199	9579.509766
54.033798	8740.219727
55.054199	26368.259766
56.0495	52093.300781
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100.319702	8003.029785
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108.067703	16991.529297
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132.774704	8340.969727
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153.065796	16975.039062
161.035507	9573.219727
166.0979	11438.30957
167.081406	86047.773438
169.097	6244536.0
170.100693	19086.890625
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188.022202	8822.070312
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213.089005	9595.990234
256.0961	21803.919922
283.118286	31916.710938
284.126892	160657.796875
285.133789	13186.419922
296.125	14175.709961
297.133698	32635.769531
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301.128906	15507.179688
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312.157898	499300.09375
313.1651	28607.539062
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339.149414	20600.099609
376.106995	37022.230469
377.128815	24283.150391
412.551697	10114.240234
489.22699	233844.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117105
PEPMASS=489.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=vardenafil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117105
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117105
SCANS=2649
54.033699	9526.370117
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55.0541	22652.560547
56.0494	47762.648438
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153.067001	10905.259766
154.357697	7950.870117
167.081497	82679.398438
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299.114014	205150.40625
299.152191	12278.040039
301.128204	15367.269531
307.714996	8992.75
311.15271	13996.679688
312.157898	435214.0
313.168213	16669.029297
329.158203	18854.099609
376.10849	43518.890625
377.126312	14112.980469
412.489105	15118.620117
489.226898	207164.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117107
PEPMASS=489.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=vardenafil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117107
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117107
SCANS=2650
54.033901	10742.610352
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56.0494	54522.5
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93.158699	7850.040039
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299.11441	205860.5
301.129211	24254.970703
311.151794	11294.349609
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377.129608	15152.5
412.481812	13041.919922
412.5401	13284.480469
489.227997	228784.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117109
PEPMASS=489.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=vardenafil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117109
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117109
SCANS=2651
54.033798	9334.379883
55.054199	32749.359375
56.0494	39538.71875
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140.0578	26808.630859
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153.065994	18237.339844
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168.821106	9563.849609
169.097198	5336601.0
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170.100601	20352.089844
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283.118896	46593.238281
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285.134613	18302.25
286.143311	9375.830078
297.135101	34463.660156
299.114197	215556.5
301.128998	21061.609375
312.158203	426799.90625
313.166199	24597.359375
329.160095	20662.619141
339.150299	22666.230469
349.097992	9579.240234
376.10849	33149.289062
377.126801	16871.0
462.946289	9440.429688
489.227814	258362.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117111
PEPMASS=489.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=vardenafil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117111
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117111
SCANS=2652
55.0541	28999.970703
55.169899	8730.919922
56.0494	49531.179688
57.057301	22838.730469
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94.065201	9869.80957
95.060303	24397.419922
96.080399	19812.810547
97.075798	11259.55957
98.083702	123710.101562
99.091499	90916.09375
110.059898	58536.679688
111.091499	101402.703125
112.099503	37957.390625
113.107101	381511.90625
114.114899	47783.769531
115.122704	44765.851562
115.3283	8312.030273
122.082703	9664.070312
123.091499	147233.703125
124.099503	20657.289062
135.054901	11954.040039
140.057693	19358.140625
143.997894	10538.139648
149.070099	9529.610352
150.102295	9894.459961
151.086502	169986.5
153.065704	15763.0
161.032104	8116.049805
167.081497	73033.882812
169.097	4770636.0
170.099701	19892.439453
175.704102	11519.660156
195.265701	7866.759766
243.415802	9318.610352
256.095093	10257.730469
283.119293	43091.710938
284.126801	111999.101562
285.134094	15776.660156
297.133911	17897.529297
299.1138	159469.40625
301.127991	13960.669922
312.157806	362068.59375
313.166107	13539.799805
329.160309	10719.379883
339.147491	9784.040039
349.76181	7946.02002
376.106903	29383.910156
377.128113	15522.169922
411.855194	8785.860352
411.942413	19433.160156
489.226593	181742.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117113
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glibenclamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117113
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117113
SCANS=2653
83.085701	1579547.0
91.054398	1348440.0
95.049202	1722343.0
99.126602	652036.125
100.111702	6233765.0
103.053902	3734863.0
105.044502	1857225.0
105.069504	3944538.0
107.048599	3403738.0
108.792397	698993.625
113.0158	1372136.0
119.048698	4377722.0
121.064499	1870277.0
125.986702	2879066.0
129.010101	1120327.0
131.060196	7023643.0
131.072098	1473237.0
134.035599	2351464.0
134.096497	2918012.0
138.023895	805393.625
139.0056	2929184.0
141.009995	2571888.0
153.982605	708414.5
154.155502	626085.8125
167.016098	6712218.0
168.020905	2652756.0
169.004898	328560704.0
169.0224	11240930.0
169.030197	10191020.0
169.994797	670070.375
170.008499	4221802.0
171.992905	841151.625
173.497696	1828404.0
195.080902	1206272.0
198.031906	5906549.0
209.097794	744860.625
210.103897	2365829.0
217.041	791204.5
224.085602	1003239.0
245.073395	2127286.0
245.998199	1494999.0
259.05249	14981510.0
262.063507	3111391.0
287.723114	774959.375
288.07901	9891848.0
304.074005	36489352.0
352.040894	1958135.0
369.067993	196624992.0
370.068787	8944755.0
379.026398	735346.875
379.354004	738984.0
395.047302	12722650.0
494.154602	1307314.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117115
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glibenclamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117115
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117115
SCANS=2654
55.329899	1141924.0
64.889503	1262182.0
68.117401	1169580.0
76.190002	1086280.0
82.384399	1240431.0
83.085503	2256864.0
83.558701	1145038.0
90.160599	1080371.0
92.704498	1298635.0
95.049103	2836903.0
100.111702	5970834.0
103.053802	4789286.0
105.044601	1338021.0
105.070099	2649403.0
107.0494	2141743.0
113.015602	1531849.0
119.048401	3894418.0
121.064796	2233803.0
125.986702	3392610.0
125.997597	1426838.0
129.009903	1394706.0
131.059998	6176033.0
134.036499	1570075.0
134.096298	3607558.0
139.005905	2869479.0
141.010193	1801613.0
167.016006	5757973.0
168.020798	1925650.0
169.004898	337029888.0
169.0224	12291830.0
169.030106	10029270.0
170.008606	3572151.0
171.991592	1802500.0
173.475601	3647499.0
198.031799	5014252.0
207.358704	1384685.0
210.104401	2430108.0
245.0746	1553093.0
245.9953	1491484.0
259.052094	17152180.0
262.062714	3434836.0
288.079102	10216630.0
304.074005	37843720.0
339.895294	1185070.0
352.039886	1587954.0
369.067902	190150896.0
370.065399	2585895.0
379.304993	1255628.0
395.005615	1136625.0
395.046814	13191800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117117
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glibenclamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117117
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117117
SCANS=2655
58.274399	1080007.0
81.587997	949979.3125
83.085297	2207325.0
90.224403	1131865.0
91.053902	1263051.0
95.0495	1184131.0
100.111702	6713712.0
103.054001	3605242.0
105.044899	1293850.0
105.069504	5677574.0
107.048798	3160392.0
107.056602	1169373.0
113.015099	1496125.0
116.113297	963040.6875
119.048897	3191359.0
121.064697	1200021.0
125.987602	2693945.0
129.009903	1226969.0
131.060104	6752529.0
134.036301	1548141.0
134.096603	1265122.0
139.005402	3512675.0
141.010193	1243049.0
167.015793	4302591.0
168.021301	1511243.0
169.004898	291370208.0
169.0224	11864180.0
169.030106	8233122.0
170.008606	2270819.0
171.992905	1422548.0
198.031693	5115026.0
208.087708	1665241.0
210.103897	1802421.0
230.669296	1014488.0
245.073502	1138859.0
245.998398	1706041.0
259.052307	13339340.0
262.06369	3786908.0
288.079407	9355062.0
304.073914	35851200.0
337.634308	1058327.0
352.041595	2716989.0
361.911713	1145705.0
369.06781	166547600.0
370.068298	3932335.0
395.0466	9208258.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117118
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glibenclamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117118
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117118
SCANS=2656
65.239197	797137.5
80.882301	931557.625
83.085503	1230730.0
91.054398	1135632.0
95.049004	1606228.0
100.111603	5117443.0
103.0541	2380193.0
105.069603	3106215.0
107.049202	2011830.0
113.1772	976646.375
119.048698	3353537.0
119.057503	928348.5
121.064499	1702814.0
125.986603	2672865.0
129.009995	1639283.0
131.060196	4555201.0
134.036606	1572403.0
134.096893	1829267.0
139.005707	3667279.0
141.010498	1625671.0
167.016006	3932988.0
167.030594	920783.625
168.021103	1269105.0
169.004898	266635600.0
169.022507	9523353.0
169.030197	7839815.0
170.009399	1915292.0
171.992401	931336.625
173.473694	2191537.0
198.031601	4667435.0
210.105301	1453392.0
245.074905	1331790.0
245.998993	1466102.0
259.052185	10122970.0
262.063507	3918605.0
288.078888	9306810.0
304.074005	33374830.0
313.454102	1022587.0
352.043213	2021894.0
369.067993	138162208.0
370.06311	3764816.0
395.046814	8562457.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117120
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glibenclamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117120
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117120
SCANS=2657
54.505699	858057.0
80.103798	879538.3125
83.085297	1586719.0
91.054001	958471.0
95.049103	1715348.0
100.111603	5218515.0
103.053802	4394209.0
105.069603	3908508.0
107.049202	2147292.0
113.0159	1584849.0
119.048798	5467037.0
120.080399	1029405.0
121.064796	1740463.0
125.986397	2914057.0
129.009995	1321368.0
131.060104	7683068.0
134.036499	1966847.0
134.0961	3017529.0
139.005493	4046866.0
141.010193	1542740.0
150.037704	949036.375
167.0159	6274833.0
167.084	977330.8125
168.021393	1887288.0
169.004898	344951808.0
169.022293	12155910.0
169.030396	11303540.0
170.008301	4079377.0
171.992294	1754371.0
173.474503	4212204.0
195.081802	1078423.0
198.031799	5210540.0
208.088104	1139272.0
210.104599	2503872.0
214.901596	956064.3125
217.044006	1155921.0
224.082397	1112623.0
245.073593	2577832.0
246.0009	1792659.0
252.104996	1124425.0
259.052094	13986600.0
262.062714	4346311.0
269.822388	1067674.0
271.388885	959064.1875
288.07901	10026490.0
304.073914	41801220.0
305.0802	1083955.0
352.040802	3962803.0
359.773804	1199063.0
369.067993	183615904.0
370.062805	3892033.0
394.996887	911215.875
395.047302	12094060.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117122
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glibenclamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117122
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117122
SCANS=2658
140.697693	1081785.0
146.195099	1003492.0
147.264297	839044.6875
169.009201	3736214.0
178.8564	1031371.0
280.35199	1170875.0
369.068115	651934528.0
370.071198	14605240.0
395.047607	28563170.0
428.503815	1288922.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117124
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glibenclamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117124
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117124
SCANS=2659
146.228897	1036690.0
162.576599	999255.625
169.009598	3053749.0
173.471893	2278574.0
297.276703	1275489.0
369.068207	574829184.0
370.071289	10479720.0
395.047607	26311620.0
483.362091	1273561.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117126
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glibenclamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117126
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117126
SCANS=2660
146.173096	672143.5
146.187195	746888.1875
169.009293	3986658.0
173.472504	1412464.0
208.355194	723331.3125
273.522308	807955.875
339.780914	831439.625
369.068695	592558528.0
370.071808	22883900.0
395.048309	27115460.0
395.107513	1158201.0
416.543701	819449.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117128
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glibenclamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117128
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117128
SCANS=2661
137.678894	505545.0
146.235504	488859.6875
151.959305	539142.125
168.994507	854962.3125
169.009094	2772208.0
173.500702	1156612.0
227.1604	582667.3125
235.316803	620242.375
254.685196	607306.125
276.086914	568349.5
358.976501	587038.3125
369.068207	480636192.0
370.071411	12839440.0
395.047485	24511920.0
396.052307	849224.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117130
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glibenclamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117130
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117130
SCANS=2662
138.851807	409308.0
145.769897	500684.3125
150.917496	573344.875
169.008102	1125497.0
173.476593	2639421.0
295.840607	751579.1875
317.279785	537287.875
328.124786	594849.1875
369.067902	282692192.0
370.029388	754964.3125
370.071014	9017777.0
373.079193	566144.625
395.047302	11338190.0
485.038696	647617.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117131
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glibenclamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117131
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117131
SCANS=2663
51.0229	23555.269531
53.038502	13474.290039
55.0513	16734.869141
55.0541	271723.5
63.020199	12566.269531
63.0233	25410.789062
65.038399	14552.910156
70.384499	10925.55957
75.022903	27937.169922
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79.054001	30771.220703
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83.085297	424971.90625
91.054001	369618.90625
93.033302	38967.761719
93.069504	22994.109375
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99.981903	26372.900391
100.111801	1756093.0
100.238403	16134.160156
100.2453	26023.669922
102.046097	37485.410156
102.919296	37745.148438
103.054001	1636861.0
103.185898	13094.360352
103.193604	32088.210938
104.061897	74467.140625
104.93	23939.830078
105.0327	21772.730469
105.044502	221469.90625
105.069603	1336118.0
105.212898	27620.060547
106.065399	18138.580078
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120.056602	117105.101562
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121.028099	103256.101562
121.064598	627229.875
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133.051193	27553.189453
134.035995	534147.8125
134.096207	648307.0
138.011307	19464.669922
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139.005402	621504.875
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154.989105	116779.101562
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162.054901	29236.890625
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166.990402	26423.390625
167.016006	883351.6875
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167.997498	56778.621094
168.020996	331352.40625
168.093094	47913.691406
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168.410095	25496.519531
168.433304	15611.969727
168.611694	28674.599609
168.676407	48556.230469
168.693298	79804.632812
168.703705	118726.703125
168.721405	869538.125
168.753296	114686.703125
168.778397	17549.460938
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168.817902	61380.710938
169.0047	50795432.0
169.181595	49091.539062
169.199493	22667.910156
169.223206	62305.449219
169.247498	34891.460938
169.264008	112851.101562
169.279099	226872.09375
169.298203	714711.125
169.313995	50712.171875
169.324493	73513.5625
169.365295	19487.830078
169.392197	25634.539062
169.572205	22849.519531
169.602905	19448.960938
169.620193	34143.070312
170.007904	106645.296875
171.991699	184382.59375
173.495499	42653.480469
178.076202	17759.589844
179.086197	28801.189453
184.043106	69190.296875
186.031494	53353.660156
194.072693	52579.820312
195.0802	138073.09375
196.088303	74285.953125
198.031403	428212.59375
202.054306	306.440002
202.077103	676.369995
208.088104	122431.898438
209.096298	103306.0
210.031204	39052.011719
210.103607	275813.90625
215.081604	17257.400391
217.041397	79650.648438
223.075394	46572.011719
224.082596	68347.5
228.032806	21479.240234
243.0569	28077.050781
244.052307	56260.269531
245.036499	35991.25
245.072906	98007.140625
245.998093	69107.25
252.101898	45961.011719
259.052002	929151.8125
259.605408	20150.5
262.062714	193593.40625
271.05191	27219.099609
288.078308	375365.5
304.073212	1303736.0
352.040588	35156.980469
368.151001	27551.679688
369.066803	2107032.0
370.006409	15577.080078
370.056	17292.599609
395.045807	74673.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117133
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glibenclamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117133
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117133
SCANS=2664
51.023102	27244.25
55.001499	15977.990234
55.054298	185902.09375
60.093601	19135.679688
63.023102	17179.599609
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91.054298	246549.09375
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93.069702	18884.820312
95.043098	30191.490234
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98.125099	18684.359375
100.112198	998857.3125
102.047096	20476.660156
103.054298	955854.5
104.0625	28643.890625
105.044899	159429.0
105.07	900801.8125
107.049202	529792.5
111.0	102607.203125
111.026299	20947.210938
113.015297	298055.09375
117.070198	20521.539062
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119.039398	23121.529297
119.049301	725746.625
120.056999	75801.976562
120.081001	53179.960938
121.028397	90211.351562
121.064903	424972.8125
125.987099	386950.40625
129.010406	189322.296875
131.060501	946502.0
133.051804	23890.929688
134.036499	358771.3125
134.085602	35037.75
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139.031204	91456.648438
141.0103	227838.5
153.981903	60580.808594
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159.934494	19440.669922
162.055496	28585.820312
165.070602	25588.019531
166.032593	50342.640625
166.0784	36726.820312
167.001007	39052.199219
167.016495	667247.1875
167.0867	32081.990234
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168.021393	270874.6875
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168.408401	24190.169922
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168.666	35129.140625
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168.816498	28335.019531
168.833603	51475.121094
169.005203	36002420.0
169.186493	35499.851562
169.223099	29225.400391
169.253006	60586.699219
169.280197	172675.703125
169.299301	444093.5
169.312302	34998.660156
169.338806	40254.609375
169.354797	32464.25
169.604401	29741.650391
169.619202	27910.460938
170.008606	86078.90625
171.992096	129550.101562
178.077698	26000.919922
179.086304	25163.779297
184.042999	43430.800781
186.033203	32815.300781
195.0811	87036.757812
196.088806	81508.226562
198.031998	321543.1875
208.089005	78382.546875
209.096298	62548.550781
210.033798	29135.640625
210.104294	221664.703125
217.043106	52510.011719
224.083099	49809.730469
229.039093	21247.390625
243.056595	33418.609375
244.052002	40529.300781
245.037003	42495.621094
245.072906	76022.90625
245.999603	52347.851562
252.103195	29601.25
259.052612	620149.125
262.063812	97205.578125
288.079315	232163.0
304.074005	887152.8125
352.041107	28455.730469
369.067902	1334444.0
395.046814	63635.828125
411.706207	19789.460938
411.787506	30956.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117135
PEPMASS=494.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glibenclamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117135
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117135
SCANS=2665
50.208099	15241.719727
55.054001	68065.28125
77.0383	57016.910156
83.085297	98405.5
86.843498	17477.539062
91.054001	77018.15625
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100.1119	377826.90625
103.054001	300397.40625
105.044403	56473.96875
105.069702	294594.1875
107.048897	172684.0
110.999603	32724.759766
113.014999	92106.070312
119.048897	253718.203125
120.080803	34111.660156
121.027901	22741.699219
121.064598	133519.5
125.986702	118313.398438
129.009796	35826.71875
131.060303	295862.90625
134.036194	116662.398438
134.096298	133959.203125
138.022995	42544.960938
139.005493	132295.5
139.030502	23418.0
141.010101	58874.730469
153.980698	29051.130859
154.988907	24366.740234
166.031799	24564.109375
167.016006	226331.203125
168.020996	96265.71875
168.702103	37988.921875
168.718903	182403.703125
168.753098	22456.769531
169.004898	13046680.0
169.283203	56572.121094
169.301102	134941.59375
170.008408	46133.808594
171.991394	40259.019531
172.334305	20492.949219
178.039398	16329.580078
194.072403	17881.390625
195.080399	25926.119141
196.088104	31434.429688
198.031494	105624.296875
209.097595	21166.550781
210.103806	71107.59375
259.052185	192224.203125
262.062408	56236.328125
288.078888	78899.453125
304.073303	327330.8125
369.0672	550242.8125
395.047913	23065.539062
411.441315	22820.289062
411.515106	38660.511719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117137
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glibenclamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117137
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117137
SCANS=2666
55.054001	18688.830078
69.253601	7656.0
77.038101	11693.509766
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113.014801	33854.890625
119.048897	78466.09375
120.057098	10886.519531
120.0811	8791.889648
121.064598	44287.429688
125.987	24649.140625
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134.035904	31801.279297
134.096207	44765.839844
139.005402	39106.679688
141.009903	23084.849609
143.273697	9053.669922
167.016006	63721.199219
168.021393	35350.070312
168.697601	14330.05957
168.718597	51734.621094
168.743393	11996.44043
169.004807	3790624.0
169.273697	13802.610352
169.301895	38504.300781
170.008499	13010.200195
198.030899	33434.261719
209.095993	10165.55957
210.103897	23038.5
245.998306	8962.660156
259.05191	74794.703125
262.062805	17035.369141
262.285889	9008.929688
272.994904	8984.55957
288.078491	19778.310547
304.07309	102770.5
369.067291	207765.90625
412.052704	14311.549805
475.038208	10327.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117139
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glibenclamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117139
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117139
SCANS=2667
138.221893	23707.880859
154.661102	17170.939453
169.008896	126804.601562
214.939606	22259.279297
326.4328	25417.029297
368.095093	123508.703125
368.156403	468332.40625
369.067688	36273080.0
369.955414	54149.75
370.013214	495642.6875
370.069702	164500.09375
395.047302	1599416.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117140
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glibenclamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117140
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117140
SCANS=2668
169.007797	16000.80957
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117142
PEPMASS=734.469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Erythromycin - 40.0 eV [M+H]+
PI=PI
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117142
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117144
PEPMASS=734.469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Erythromycin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117144
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117144
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117146
PEPMASS=734.469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Erythromycin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117146
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117146
SCANS=2671
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117148
PEPMASS=734.469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Erythromycin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117148
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117148
SCANS=2672
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117149
PEPMASS=734.469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Erythromycin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117149
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117149
SCANS=2673
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117151
PEPMASS=734.469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Erythromycin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006117151
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117151
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117153
PEPMASS=734.469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Erythromycin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N
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SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117153
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117153
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717.460388	2820332.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117155
PEPMASS=734.469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Erythromycin - 30.0 eV [M+H]+
PI=PI
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BEGIN IONS
TITLE=CCMSLIB00006117156
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CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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NAME=(-)-Erythromycin - 30.0 eV [M+H]+
PI=PI
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BEGIN IONS
TITLE=CCMSLIB00006117158
PEPMASS=734.469
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=PI
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INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N
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SPECTRUMID=CCMSLIB00006117158
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117158
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BEGIN IONS
TITLE=CCMSLIB00006117160
PEPMASS=734.469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=PI
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INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006117160
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117160
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117162
PEPMASS=734.469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N
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SPECTRUMID=CCMSLIB00006117162
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117162
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117164
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COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
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BEGIN IONS
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577.382507	961315.875
578.230591	1684380.0
698.451416	6429952.0
716.461182	6060196.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117174
PEPMASS=734.469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Erythromycin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117174
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117174
SCANS=2687
316.215302	861244.625
325.201385	938539.1875
342.228394	2061975.0
365.232513	1243334.0
383.248596	999235.8125
408.275604	2555014.0
464.302002	1974614.0
482.310913	1082097.0
500.322815	1866201.0
522.344482	49624792.0
540.35498	29507310.0
556.659119	640817.125
558.365723	45210300.0
574.588928	1764701.0
576.376221	175156704.0
577.382812	1467526.0
578.13092	788607.5
578.226929	1453286.0
698.449402	5288493.0
716.461182	4828161.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117176
PEPMASS=734.469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Erythromycin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117176
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117176
SCANS=2688
233.154602	819016.6875
316.212097	1370694.0
342.227203	1160447.0
365.231293	1112053.0
408.275787	1446522.0
464.301514	1919912.0
482.315399	1396162.0
500.324585	1387622.0
522.343628	38411400.0
540.35437	23167480.0
558.364929	34550460.0
574.58783	1389634.0
576.375122	138343296.0
578.22821	1340600.0
617.628784	581596.8125
698.44812	3700379.0
716.459412	3766472.0
734.638977	641947.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117178
PEPMASS=136.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117178
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117178
SCANS=2689
55.028801	1189579.0
65.0131	1193672.0
67.028801	3967960.0
77.013397	356809.09375
79.807297	216255.40625
82.039597	617484.0
82.044601	226909.59375
92.024002	11016790.0
92.031303	708302.6875
94.039597	4351942.0
109.050499	1608253.0
112.050201	872903.1875
118.7453	217612.09375
119.034798	28414440.0
119.045502	1517412.0
119.049698	994691.8125
136.061493	106234800.0
136.074295	4539441.0
136.079498	3635685.0
137.045395	14098060.0
137.064102	380734.3125
203.798294	200703.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117180
PEPMASS=136.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117180
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117180
SCANS=2690
55.028801	758395.5
55.2005	177084.796875
65.0131	1050232.0
67.028801	3293189.0
67.033203	335990.09375
77.013199	416980.1875
82.039597	592499.8125
92.024002	8259739.0
92.031303	674476.125
94.039597	4777318.0
109.050499	1732683.0
110.034798	193613.90625
112.050003	774393.0
112.711502	225638.90625
116.666	216172.296875
119.034798	28714560.0
119.045502	1305279.0
119.049698	1042657.0
136.061493	128170800.0
136.074295	5348748.0
136.079407	4563440.0
137.045395	15513700.0
137.064102	352057.0
176.752304	194732.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117181
PEPMASS=136.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117181
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117181
SCANS=2691
50.756199	184669.40625
55.0289	891434.625
59.739101	173797.703125
65.0131	1464062.0
65.017303	374392.3125
67.028801	3775028.0
67.033302	525857.6875
77.0131	555486.375
82.039597	679906.625
82.044502	194260.5
82.750397	175927.40625
92.024002	9637457.0
92.031303	693160.625
93.4198	180445.5
94.039597	4328667.0
109.050499	1882192.0
112.050301	760787.875
119.034798	28143560.0
119.045502	1421272.0
119.049599	1064103.0
136.061493	130317904.0
136.074295	5625799.0
136.079498	4554141.0
137.045395	14716440.0
137.064194	396353.3125
180.931793	176485.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117183
PEPMASS=136.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117183
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117183
SCANS=2692
55.0289	1044808.0
65.013199	1259968.0
67.028801	3626825.0
67.033302	341560.3125
77.013397	420357.90625
78.121399	205941.5
82.039703	606240.375
82.0448	233415.5
82.584297	165037.203125
87.822403	194662.703125
92.024101	8915228.0
92.031403	685806.1875
94.039703	4659680.0
109.050697	2144151.0
111.245697	197778.296875
112.050301	808790.875
116.304298	196589.90625
119.035004	29612970.0
119.0457	1448219.0
119.049797	1144266.0
136.0616	131372496.0
136.074493	5764517.0
136.079605	4375258.0
137.045593	16844630.0
137.064301	554829.125
153.085999	195572.09375
173.494705	259268.0
191.238602	192499.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117185
PEPMASS=136.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117185
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117185
SCANS=2693
55.028801	1174987.0
65.0131	1306164.0
67.028801	4327668.0
67.033302	538571.0
71.017998	210155.90625
77.013397	441101.6875
82.039597	898024.375
90.0588	203037.59375
92.024002	11032850.0
92.031197	713559.375
94.039597	5902335.0
98.977699	219167.203125
109.0504	1971838.0
112.050102	1122497.0
119.034798	35344740.0
119.045502	1821702.0
119.049599	1388902.0
120.707802	224968.296875
136.061493	144948608.0
136.074295	6136483.0
136.079407	4873151.0
136.545593	188599.703125
137.045395	19809750.0
205.536499	193373.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117187
PEPMASS=136.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117187
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117187
SCANS=2694
55.0289	150873.09375
58.940498	24228.380859
65.013298	182444.796875
67.0289	401736.59375
82.039803	70223.5
92.024101	971959.1875
94.034103	32821.03125
94.039703	428499.0
109.050797	246248.296875
110.993202	26985.140625
112.0504	81786.632812
119.035004	2661454.0
136.0616	9459997.0
136.506699	24928.599609
137.045593	1465801.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117189
PEPMASS=136.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117189
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117189
SCANS=2695
51.241402	25322.560547
51.495399	27728.029297
55.0289	141709.59375
65.013199	172338.09375
67.028801	516038.8125
77.013298	57102.058594
82.039597	95818.90625
92.024002	919329.3125
94.039597	399190.6875
109.050598	206364.796875
112.0504	59182.300781
119.034897	2664665.0
136.061493	10536900.0
137.045502	1598763.0
169.823807	28084.439453
182.3367	27709.720703
182.354706	33550.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117190
PEPMASS=136.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117190
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117190
SCANS=2696
54.253399	19102.970703
55.0289	176857.0
63.644901	24106.669922
65.013199	191796.0
67.028801	481862.0
68.331398	21093.669922
77.013199	40982.730469
82.039597	100781.203125
92.024002	1056148.0
94.033897	28868.160156
94.039597	353020.90625
109.050598	199580.5
112.050201	43822.960938
119.034897	2754327.0
121.674896	24251.699219
128.944397	23626.359375
136.061401	9822959.0
137.045395	1455379.0
137.056107	20894.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117192
PEPMASS=136.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117192
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117192
SCANS=2697
51.4603	21507.980469
55.0289	115291.398438
57.0065	24320.660156
65.013298	155642.59375
67.0289	443006.09375
77.013496	37344.5
82.039803	77763.226562
82.588501	23059.769531
86.203201	31684.660156
92.024101	1015586.0
94.039803	366532.90625
109.050797	140948.296875
112.050697	41672.339844
119.035004	2458239.0
129.215805	22195.580078
136.0616	9322271.0
137.045593	1445364.0
165.597305	25954.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117194
PEPMASS=136.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117194
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117194
SCANS=2698
50.953701	25410.199219
51.875099	22148.660156
55.028801	159341.09375
59.825001	21202.619141
62.534801	22545.75
65.0131	206070.796875
67.028702	382814.6875
70.654404	27599.029297
82.039703	84560.007812
92.023903	970461.1875
94.039398	317179.40625
109.0504	177682.40625
112.050697	46308.269531
119.034698	2498487.0
136.061295	8797314.0
137.045197	1266215.0
160.061707	24887.189453
180.5625	23505.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117196
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117196
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117196
SCANS=2699
51.0228	252103.203125
62.503899	215063.296875
65.0383	1703194.0
67.053902	315179.5
69.671997	222733.59375
77.038498	386210.1875
79.0541	392547.0
81.069603	233860.296875
91.053902	44328820.0
91.060997	3767415.0
91.064102	1436953.0
93.070198	240662.5
95.048798	21106250.0
95.056396	1607371.0
95.059502	791201.625
103.053703	936087.5
103.985603	218755.796875
105.044296	3442353.0
105.305603	201875.296875
107.048798	4860611.0
108.081398	279812.40625
109.064598	966728.375
117.056702	334180.8125
118.064796	1686944.0
119.048798	24826560.0
119.059502	1610748.0
120.190697	218278.203125
121.065102	393563.1875
123.043701	25706620.0
123.054802	1478799.0
123.059303	700307.3125
136.075394	55540592.0
136.088394	2455710.0
136.093399	1756310.0
137.059799	390226.3125
138.057907	232579.59375
147.043793	8444298.0
147.0578	384164.90625
151.136795	222896.59375
165.054504	29449550.0
165.071396	958889.8125
165.0784	887346.6875
165.882599	196507.703125
182.080994	4492390.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117198
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117198
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117198
SCANS=2700
51.0229	266833.8125
52.591999	231812.703125
55.643799	239432.703125
61.936199	243383.703125
65.0383	1530911.0
67.0541	333820.40625
72.830498	225241.90625
77.038597	484446.90625
81.07	291691.09375
91.053802	42944320.0
91.060997	3457800.0
91.064003	1524594.0
94.041199	365787.3125
95.048798	19848180.0
95.056396	1447446.0
103.053596	1115203.0
105.044296	3698125.0
107.048698	4778348.0
109.064301	973333.8125
117.0569	291004.0
118.064598	1060691.0
119.048698	21902530.0
119.059402	1050813.0
119.063202	738668.8125
121.065102	548579.8125
123.043701	24194510.0
123.054703	1271658.0
136.075394	55332352.0
136.088394	2279934.0
136.093399	1860045.0
137.059204	283580.1875
147.043793	8431433.0
147.057999	329710.0
165.054398	32574510.0
165.071396	1069976.0
165.077896	934144.3125
182.080994	5272168.0
200.680603	247359.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117199
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117199
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117199
SCANS=2701
65.0383	1711496.0
73.281799	269119.59375
77.0382	272252.09375
91.053802	40319872.0
91.060997	3204191.0
91.064003	1443448.0
93.069801	325061.09375
95.048798	19063000.0
95.056396	1399003.0
103.053802	840635.125
105.044403	3377012.0
107.048798	4245426.0
109.064697	708332.625
117.057297	328107.09375
118.064796	1261610.0
119.048698	21200100.0
119.059502	1212654.0
120.456902	259246.203125
121.064796	451637.0
123.043701	23304180.0
123.054497	1068656.0
123.059196	826963.375
126.195503	211768.5
136.075394	55370200.0
136.088303	2187012.0
136.093597	1731540.0
137.060394	397830.0
147.043793	8827511.0
147.057999	341957.09375
165.054504	30628520.0
165.070999	996308.1875
165.078705	903439.875
173.927597	235254.0
182.080902	4206019.0
198.376297	260492.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117201
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117201
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117201
SCANS=2702
65.0383	1302702.0
67.054199	236600.0
81.069099	230023.0
91.053902	37643328.0
91.061096	2981117.0
91.064102	1339064.0
93.07	338129.90625
94.041199	303891.90625
94.173599	208855.09375
94.235001	251042.203125
95.048798	16599960.0
95.056503	1156718.0
103.054001	1089843.0
105.044403	2959798.0
107.048798	4172141.0
109.0644	708514.625
117.057404	426749.6875
118.064697	1021925.0
119.048798	18619300.0
119.059502	1004408.0
121.064796	394917.5
123.043701	19194090.0
123.054901	1091788.0
136.075394	44262288.0
136.088501	1817536.0
136.093506	1493161.0
137.060303	279852.90625
147.043793	6827266.0
165.054504	25162290.0
165.078506	714380.3125
182.080994	3480821.0
207.429092	229540.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117203
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117203
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117203
SCANS=2703
51.0229	167776.90625
62.2715	210017.296875
65.032204	162807.59375
65.0383	891852.5
75.961998	174752.703125
77.038399	281536.09375
84.806	207364.59375
91.053902	26117990.0
91.061096	2128198.0
91.064003	868813.375
95.048798	11186040.0
95.056396	785689.3125
95.059898	294862.6875
103.054001	646869.125
105.044403	1848857.0
107.048798	2626886.0
109.064598	759737.5
109.072304	186532.0
118.065002	656659.1875
119.048798	13534890.0
119.059601	754934.125
120.055603	179248.203125
121.065002	401701.5
123.043701	13701040.0
123.054497	642882.6875
126.602501	169756.5
136.0755	30319030.0
136.088394	1223529.0
136.093597	995681.875
147.043793	4356527.0
165.054504	16698080.0
165.071106	477260.6875
165.078506	444602.0
182.080994	2601275.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117205
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117205
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117205
SCANS=2704
71.257103	117826.398438
75.271698	108017.296875
104.840897	116489.5
119.0495	157925.703125
123.0438	509855.09375
136.075302	23527530.0
136.088303	1134983.0
136.093399	806410.1875
147.043793	372474.90625
147.675003	120094.5
165.054398	80311912.0
165.071106	2945858.0
165.0784	2523061.0
194.534897	127959.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117207
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117207
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117207
SCANS=2705
50.074299	149596.703125
119.049202	244075.796875
123.044197	389676.3125
136.075394	28702500.0
136.088394	1269341.0
136.093506	970284.625
147.044098	492561.1875
150.367706	123858.296875
165.054504	100107200.0
165.071304	3586976.0
165.078506	3091464.0
183.404694	128887.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117210
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117210
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117210
SCANS=2706
57.509899	181113.59375
58.025101	209924.90625
59.189602	192005.59375
59.883099	172580.203125
115.472603	174147.203125
119.0494	331919.8125
123.044601	452666.90625
136.075394	32985050.0
136.088394	1591332.0
136.093597	1208590.0
147.0439	767656.125
165.054504	117297504.0
165.071304	4414965.0
165.078506	3828085.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117212
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117212
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117212
SCANS=2707
123.044296	393101.09375
136.075394	26131230.0
136.088394	1045320.0
136.093597	958404.625
147.043701	574212.125
165.054504	96917168.0
165.071396	3523152.0
165.0784	3144787.0
173.496094	435952.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117214
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117214
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117214
SCANS=2708
55.649601	169218.703125
62.556999	134227.40625
74.909103	148043.0
104.698097	155812.5
119.941399	136439.90625
123.044502	327372.59375
132.612305	166725.0
136.0755	18359960.0
136.088394	844709.375
136.093597	628217.375
147.043793	407003.8125
152.496201	162392.703125
154.570999	158455.5
165.054504	64685900.0
165.071304	2519898.0
165.078506	2029628.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117216
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117216
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117216
SCANS=2709
51.0229	19243.220703
65.038399	207889.5
67.054001	34036.890625
77.038399	93436.15625
79.0541	19456.070312
81.069801	18133.089844
87.959396	9123.530273
90.8563	10185.490234
91.054001	4181177.0
93.057297	14261.150391
93.069504	16390.740234
94.040703	14567.009766
94.065002	15004.610352
95.048897	1965292.0
103.054001	101332.101562
105.044601	249008.09375
107.049004	388774.90625
108.080704	14795.030273
109.064598	91969.90625
117.056999	32761.029297
118.064903	131119.0
119.048897	1865918.0
121.064598	39879.878906
121.073799	9981.799805
123.0439	2050541.0
136.0755	3586055.0
137.059692	17030.789062
139.123199	10358.929688
147.0439	597841.875
165.054596	1035760.0
182.080994	75072.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117218
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117218
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117218
SCANS=2710
55.017502	14711.650391
60.825901	17536.150391
65.0383	205668.296875
67.054199	28400.380859
75.415901	13117.05957
77.0382	117254.296875
79.054001	23400.359375
81.069603	28378.740234
91.053802	4697039.0
93.056999	17416.939453
93.069504	27181.0
94.041	25408.009766
95.048698	2076378.0
103.053902	109155.5
105.044403	265608.90625
107.048798	419294.09375
108.080399	19232.980469
109.064499	102213.203125
117.057297	27670.130859
118.064796	128151.101562
119.048698	2000295.0
121.0644	60914.898438
123.043701	2146658.0
136.075302	3895662.0
137.059296	25239.050781
139.122406	18517.730469
147.043701	624011.8125
165.054398	1199777.0
182.080994	75481.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117220
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117220
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117220
SCANS=2711
65.038399	138998.0
67.054199	21939.869141
67.856697	19106.410156
77.038399	91662.773438
81.069702	22355.919922
83.328201	19819.759766
91.054001	3060361.0
92.727798	18524.550781
95.048798	1424265.0
103.0541	61276.449219
104.787498	21513.869141
105.044403	220997.296875
107.042099	28781.839844
107.048897	292920.0
109.064499	64388.800781
118.064903	118585.296875
119.048897	1252575.0
121.064201	34998.25
123.0438	1280728.0
136.0755	2041442.0
147.043793	333004.8125
148.690598	19546.570312
153.179596	20793.240234
165.054398	566430.375
177.284805	19196.970703
182.081802	25346.869141
193.464996	21346.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117222
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117222
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117222
SCANS=2712
65.0382	70120.140625
65.041702	19384.960938
67.053902	19102.519531
77.0382	44243.960938
81.069603	17549.130859
91.053902	1853967.0
94.041496	16595.380859
95.048698	786332.375
103.054001	29579.580078
105.044403	101753.398438
107.048798	186242.703125
108.080399	11879.360352
109.0644	35983.148438
118.064697	50377.421875
119.048798	846191.375
121.064301	26510.689453
123.043701	828972.5
136.075394	1619069.0
137.059906	23985.619141
147.043793	258411.59375
165.054504	478751.59375
182.080902	29562.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117224
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117224
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117224
SCANS=2713
54.403599	9494.879883
54.689301	8355.80957
55.832199	8659.400391
65.0383	37469.96875
77.038399	23735.599609
91.054001	860998.1875
95.048798	388442.0
102.092796	9753.910156
103.053802	24561.400391
103.366898	10576.19043
105.044502	53817.980469
107.048897	74146.453125
109.064499	18281.259766
118.064903	30651.699219
119.048897	407649.09375
121.064201	11687.129883
123.033897	19662.640625
123.0438	406788.1875
136.075394	663319.875
139.122894	13821.110352
147.0439	131969.90625
165.054504	189367.5
173.516602	10445.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117226
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Baclofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117226
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117226
SCANS=2714
57.669498	1911187.0
72.2724	1739191.0
84.044197	2236157.0
89.038803	2259483.0
90.637299	1745384.0
91.053902	8787239.0
91.059898	3122239.0
102.045898	6023439.0
113.014297	1852902.0
115.053802	197927600.0
115.068001	6611745.0
116.061699	336064608.0
116.071899	17585990.0
116.075996	11529910.0
117.057297	2744208.0
118.064697	11458960.0
119.0485	7051137.0
119.072502	29054500.0
125.014801	46762680.0
129.0448	1699685.0
133.064499	13963930.0
137.014893	15363350.0
143.049393	7361247.0
143.060104	27424930.0
143.072906	25446910.0
144.056595	174522896.0
144.070801	6801146.0
149.014603	5259464.0
151.030502	605678720.0
151.0457	20537460.0
151.052002	16695920.0
153.045898	2828970.0
154.041595	26960290.0
155.025406	25353970.0
157.352402	1772407.0
161.060593	2550804.0
171.055099	4100534.0
173.475006	2830322.0
178.041595	28896450.0
179.025604	145071696.0
189.021194	6214304.0
196.052094	116901296.0
197.036194	183871808.0
214.062805	114818200.0
215.049698	3308552.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117227
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Baclofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117227
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117227
SCANS=2715
59.030998	2574003.0
62.1968	2949905.0
63.023102	2425218.0
73.706299	2840604.0
74.1007	2772032.0
91.053802	12235400.0
91.704803	2409629.0
99.2089	2428141.0
101.744598	2996782.0
102.046501	3639571.0
113.014999	2636964.0
115.053902	226838704.0
116.061798	350672896.0
116.071999	19360470.0
116.076103	12045420.0
118.064697	13781690.0
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125.014999	56953000.0
129.045105	3409314.0
133.064499	17810480.0
137.014893	17365120.0
143.0495	6828135.0
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143.0728	30688230.0
144.056702	187611808.0
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149.0159	5524462.0
151.030701	663627328.0
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151.052307	19250330.0
153.047195	4240346.0
154.041702	30273200.0
155.025604	28354740.0
171.054596	3920155.0
178.041702	33920552.0
179.025696	162467008.0
179.044403	5244639.0
189.022003	7705657.0
196.0522	125793296.0
197.036407	212597696.0
214.062897	141204608.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117229
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Baclofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117229
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117229
SCANS=2716
62.898899	2445556.0
65.080498	2449082.0
67.515297	2838637.0
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102.046303	5715834.0
113.015701	2965524.0
115.054001	191084400.0
115.064201	10876670.0
116.061798	310811712.0
116.071999	16692370.0
116.076202	11447790.0
118.064598	12925380.0
119.049599	5315972.0
119.072701	26557890.0
125.014999	52363740.0
129.044907	2590779.0
133.064697	12175670.0
137.015106	21011860.0
140.970596	2409370.0
143.049301	6621331.0
143.060394	25351900.0
143.073196	24636300.0
144.056793	178785600.0
144.070908	6408396.0
149.015594	5072033.0
151.030807	657826176.0
151.045898	23395990.0
151.051895	18549740.0
153.046402	3131690.0
154.041595	32175750.0
155.025604	25392240.0
161.060806	2981870.0
168.0569	3315858.0
178.041595	31596880.0
179.025803	161704800.0
189.021194	3723426.0
193.082504	2758632.0
196.052307	137986000.0
197.036499	228986592.0
214.063004	134635296.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117230
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Baclofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117230
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117230
SCANS=2717
54.9338	2459074.0
63.262901	2380602.0
70.311401	2257329.0
82.8554	2601503.0
84.044899	2929516.0
91.053703	10196200.0
97.060097	2354668.0
100.1623	2581111.0
102.0466	5013720.0
102.440903	2651262.0
115.053802	171427808.0
116.061699	274251296.0
116.071899	14723150.0
116.075798	8630855.0
118.064697	13812680.0
119.048698	4637275.0
119.072502	22203100.0
125.0149	42271608.0
127.881401	2647215.0
133.064407	10418560.0
137.014999	14993950.0
142.244003	2511768.0
143.050293	3773295.0
143.060104	20660130.0
143.072906	19729100.0
144.056595	156219504.0
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149.015305	6710446.0
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153.045502	2875073.0
154.041504	25614740.0
155.025604	23064250.0
171.054901	3689014.0
178.041504	26283350.0
179.025604	123950000.0
189.021805	5444091.0
196.052094	116212000.0
197.036301	172161504.0
214.062698	113469200.0
215.047195	3590803.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117232
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Baclofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117232
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117232
SCANS=2718
69.039001	2284503.0
91.053802	6744987.0
102.0467	5426679.0
115.053802	152121904.0
115.064003	9472943.0
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116.071899	12632390.0
116.076103	8807794.0
118.064796	8503438.0
119.049698	4931716.0
119.072502	23435170.0
125.0149	41941680.0
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133.064697	9876552.0
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143.049103	4872010.0
143.052002	3164129.0
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143.0728	18908210.0
144.056595	134385792.0
144.070801	5467115.0
149.015701	3731345.0
151.030594	468069312.0
151.0457	17151640.0
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153.0466	3290568.0
154.041595	23746140.0
155.025497	16947540.0
168.057404	2614873.0
171.055695	3411059.0
173.792496	2519816.0
178.041702	20076760.0
179.025604	124867200.0
189.020905	5222640.0
196.052094	100023600.0
197.036194	158442000.0
214.062805	94012064.0
220.684296	2504773.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117234
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Baclofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117234
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117234
SCANS=2719
53.526001	10384.570312
53.691502	11222.980469
59.6012	10649.320312
84.044296	12322.379883
90.903297	17517.609375
91.0541	38709.429688
102.046799	25062.619141
113.014503	10813.519531
115.054199	744541.125
116.061996	1099020.0
118.065102	35180.53125
119.049599	20539.140625
119.072899	87977.976562
122.5811	10282.219727
125.015297	175287.796875
131.929199	14351.259766
133.064606	56627.738281
137.015198	59024.050781
143.048294	23548.990234
143.060303	80545.632812
143.073105	89265.421875
144.0569	560145.375
151.030899	2136590.0
153.046707	11658.55957
154.041794	97090.601562
155.025894	78169.476562
171.055206	17249.089844
178.041702	99405.09375
179.025696	429601.0
196.052505	239246.796875
197.036407	298549.8125
214.063004	99159.15625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117235
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Baclofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117235
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117235
SCANS=2720
63.315498	6957.879883
68.219902	7039.5
87.609596	7725.790039
90.902802	21632.390625
91.053902	35760.628906
99.338997	7936.830078
102.046097	18314.279297
113.014801	13417.299805
115.053802	585412.875
116.0616	915696.3125
118.064598	35281.058594
119.049103	8650.389648
119.072502	81354.328125
125.014801	155762.40625
129.044098	11175.80957
131.929092	12956.139648
133.064301	37632.960938
137.015106	42130.839844
143.048492	15364.620117
143.059799	53599.621094
143.072495	73885.5
144.056595	416984.90625
149.015198	10845.5
151.030502	1583612.0
154.041595	60592.128906
155.025604	62771.820312
171.054901	10320.179688
178.041595	66146.867188
179.025497	309380.90625
189.021393	8660.650391
196.052307	152587.5
197.036301	212904.203125
214.062698	72744.742188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117237
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Baclofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117237
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117237
SCANS=2721
50.820702	6787.470215
53.73	7393.22998
71.928101	7402.709961
73.879303	7646.899902
86.320503	7155.100098
90.8806	7729.100098
90.903099	25694.269531
91.054199	31243.859375
102.046303	18537.769531
113.0149	8444.049805
115.053902	558345.125
116.061798	854612.3125
118.064697	31324.990234
119.049103	10790.299805
119.072601	76945.601562
125.005898	11369.370117
125.015099	128590.398438
131.763	7552.149902
131.929398	19697.160156
133.064407	38237.609375
137.014893	38307.519531
140.680893	7767.209961
143.048996	14190.669922
143.060104	52956.769531
143.072906	70417.429688
144.056702	396332.6875
149.015503	16080.549805
149.940598	11856.450195
151.030701	1417251.0
153.046402	9915.179688
154.041702	58337.511719
155.025803	57688.289062
178.041794	59161.011719
179.025604	299103.6875
179.043594	17687.710938
184.642899	8922.099609
189.021194	8610.099609
193.951599	7861.899902
196.052307	169444.5
197.036407	201587.796875
204.116302	8481.740234
214.063004	66266.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117239
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Baclofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117239
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117239
SCANS=2722
59.365799	5386.430176
72.923103	4973.870117
90.903099	30686.119141
91.0541	29076.480469
102.046501	11105.719727
107.786797	5012.930176
115.0541	431309.1875
116.061897	617614.3125
118.064903	26449.710938
119.049004	14046.290039
119.0728	66177.40625
125.015099	103968.101562
131.929703	17831.980469
133.064697	30543.210938
137.014999	27143.660156
143.048904	10402.900391
143.060196	34663.671875
143.072906	52133.53125
144.056793	309935.3125
149.940796	12282.080078
151.030807	1153199.0
153.046097	6242.810059
154.041794	46605.800781
155.025696	43539.691406
173.517197	5997.589844
178.041794	49728.03125
179.025604	240012.703125
189.020294	6528.890137
196.052307	115703.0
197.036301	169132.0
214.063004	51342.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117240
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Baclofen - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117240
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117240
SCANS=2723
51.479401	6215.25
54.653301	4319.310059
59.004101	4976.22998
68.814102	4509.850098
75.717598	4708.910156
90.903	24590.929688
90.908897	5004.589844
91.053902	25015.060547
99.4189	4539.919922
102.045799	11089.009766
107.413399	5301.529785
108.913803	5349.990234
115.053802	345955.8125
116.0616	581093.0
118.064598	22772.929688
119.048599	8735.030273
119.072601	49493.941406
125.0149	87456.0625
131.929199	16142.80957
133.064697	18300.869141
137.014603	26771.539062
143.048904	7978.52002
143.059906	32987.429688
143.072601	35664.398438
144.056503	253320.296875
149.015793	8886.839844
149.939896	11047.839844
151.030502	899886.0
154.041504	38731.308594
155.025497	29417.160156
173.518005	5510.120117
178.041306	37922.429688
179.025406	180747.796875
196.051895	86479.523438
197.036102	120528.703125
214.0625	33721.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117242
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Baclofen - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117242
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117242
SCANS=2724
57.218201	5534.5
63.038898	6048.580078
71.846298	5765.009766
101.6325	5973.22998
102.895302	6478.560059
151.030807	40072.359375
154.041595	33022.289062
179.025696	102643.296875
195.699203	13456.280273
196.052399	670707.5
196.415497	9584.709961
196.680801	13820.410156
197.036407	1058654.0
197.384094	6175.299805
197.402695	10841.799805
215.048004	15317.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117244
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Baclofen - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117244
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117244
SCANS=2725
96.319	4717.450195
99.1017	4198.310059
110.8685	4054.949951
151.030594	24380.050781
154.041794	25505.359375
179.025803	68390.453125
195.695999	5972.580078
196.052505	541772.8125
196.418594	9293.459961
196.678207	13073.400391
197.036407	919591.3125
197.407806	13405.19043
202.098099	456.429993
215.046997	7578.649902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117246
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Baclofen - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117246
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117246
SCANS=2726
63.940399	4342.720215
64.044601	3383.439941
95.494797	3823.149902
151.030807	21497.279297
154.041504	17891.679688
173.516006	7300.200195
179.025696	50066.191406
195.675903	4424.899902
195.693893	7034.72998
196.052399	428533.40625
196.421295	7456.790039
196.656494	4285.25
196.6763	10960.030273
197.036407	732630.0
197.390396	4313.899902
197.408905	11315.80957
215.046707	7096.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117248
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Baclofen - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117248
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117248
SCANS=2727
64.915001	3536.209961
71.5457	3909.389893
120.357803	3479.830078
120.367401	4254.169922
129.586899	3467.570068
133.490707	3494.429932
138.291306	3999.97998
138.302307	4377.399902
151.030594	19170.400391
154.042007	14149.849609
179.025696	47386.519531
195.696899	5201.850098
196.052399	356850.8125
196.417603	6788.5
196.661499	4049.939941
196.679703	9417.889648
197.036407	606657.3125
197.404602	8987.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117250
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Baclofen - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117250
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117250
SCANS=2728
69.070602	3446.649902
73.460602	3904.550049
81.900398	4009.25
151.030396	15318.070312
154.041595	17217.289062
175.014496	4766.240234
175.466705	3709.969971
179.025497	32700.570312
195.695602	4912.419922
196.052399	306585.90625
196.417892	5886.540039
196.678497	10780.860352
197.036407	500905.6875
197.404694	6133.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117251
PEPMASS=242.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Mefenamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117251
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117251
SCANS=2729
51.898899	548039.1875
58.252499	581192.625
67.696098	494250.40625
152.061401	600824.3125
154.065506	527300.375
166.065506	751720.875
167.074097	967959.3125
179.073105	7424744.0
179.630798	556145.875
180.080795	94939800.0
180.108795	2806785.0
181.088501	24909570.0
183.067795	5251024.0
191.072906	1384178.0
192.082001	640991.3125
193.090195	1050786.0
194.059906	1554316.0
194.096405	4392715.0
195.069199	1363273.0
195.102905	1060054.0
196.075897	2573644.0
204.080795	796623.375
206.097595	1224366.0
207.067596	1915221.0
207.1035	1157415.0
208.075897	85488656.0
208.110199	2147527.0
209.083603	338719104.0
222.091599	12762400.0
223.098801	9241931.0
224.107101	892541568.0
224.146194	24144760.0
225.111206	871657.6875
242.117706	55707500.0
242.161499	1479869.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117253
PEPMASS=242.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Mefenamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117253
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117253
SCANS=2730
57.730999	2156747.0
89.186096	1965683.0
97.866501	2528135.0
133.960693	1779676.0
138.705505	1917244.0
179.073303	8812688.0
180.080704	133755800.0
181.088394	41156800.0
183.067795	6795747.0
194.096497	7025610.0
196.076004	3476197.0
207.068802	2933903.0
208.075806	123164496.0
209.083603	462712384.0
216.152802	2002506.0
222.091705	15702710.0
223.098297	15478870.0
224.107101	1337629952.0
224.146194	35030620.0
242.117599	98083456.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117255
PEPMASS=242.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Mefenamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117255
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117255
SCANS=2731
51.002701	2453907.0
68.695	2972063.0
94.145302	2542315.0
117.514999	3259813.0
167.072998	2895661.0
179.072693	12120150.0
180.080597	146254096.0
181.088196	42707488.0
183.067902	6986073.0
194.096603	7941908.0
208.075607	119975800.0
209.083496	461728896.0
209.119003	11359760.0
222.0914	14487170.0
223.098099	15571740.0
224.106903	1304359936.0
224.146103	35287060.0
237.848907	2964763.0
242.117493	95705368.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117257
PEPMASS=242.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Mefenamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117257
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117257
SCANS=2732
51.302101	3014494.0
57.162102	2495024.0
62.080502	2560383.0
88.240501	2617449.0
94.865601	2641091.0
97.202599	3313406.0
102.815399	2617073.0
139.729797	2946641.0
173.501602	2736361.0
179.073196	8464553.0
180.080505	113604400.0
181.088303	35818480.0
183.0681	6143616.0
193.900803	3069017.0
194.096893	6454490.0
196.076004	4279089.0
208.0755	108613600.0
209.083298	420434688.0
222.091507	15122270.0
223.098495	13802200.0
223.121399	3071628.0
224.106796	1181540992.0
224.146103	30545690.0
225.458893	3320466.0
242.117294	76307504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117258
PEPMASS=242.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Mefenamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117258
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117258
SCANS=2733
55.7015	2245258.0
67.438904	2357390.0
116.1054	2213962.0
131.086395	2278250.0
149.961105	2397845.0
173.497406	5446869.0
179.073105	6498648.0
180.080597	89273688.0
181.088394	26228170.0
183.068695	5244495.0
194.096497	5194011.0
196.076294	2875042.0
208.075607	81883920.0
209.083496	311503616.0
222.091507	11061870.0
223.098907	8832422.0
224.106903	774688576.0
224.146103	21127330.0
242.117493	46050312.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117260
PEPMASS=242.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Mefenamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117260
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117260
SCANS=2734
66.721298	2132531.0
97.369598	1684560.0
100.722702	1678214.0
173.496597	4409161.0
174.376495	1873377.0
223.099197	3175954.0
224.106903	1735792000.0
224.145996	46323560.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117262
PEPMASS=242.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Mefenamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117262
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117262
SCANS=2735
178.346893	2229958.0
217.822693	2296542.0
224.106995	782039424.0
224.146393	21015930.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117264
PEPMASS=242.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Mefenamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117264
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117264
SCANS=2736
79.389801	1179772.0
79.660004	1081272.0
130.285995	1128740.0
155.577194	1062397.0
224.106903	347394208.0
224.146103	8871216.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117265
PEPMASS=242.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Mefenamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117265
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117265
SCANS=2737
50.839298	115070.796875
95.049599	163748.0
121.0895	110785.101562
121.750702	95449.296875
132.044098	157664.0
150.448593	94555.539062
152.063004	209954.203125
154.065094	175364.09375
166.065002	144890.796875
167.072906	235134.09375
179.073196	1357128.0
179.766006	295798.3125
180.080902	20579180.0
180.406494	292403.0
181.088699	5494730.0
183.0681	1239560.0
184.076508	148202.40625
191.0728	167854.296875
193.088806	225319.296875
194.061203	156840.90625
194.096695	942397.875
195.068207	279736.8125
195.101105	300539.59375
196.075897	439034.5
196.113098	165142.0
207.068893	315353.40625
207.684204	189473.59375
208.076096	12612940.0
208.479507	140689.40625
208.665802	173280.90625
208.690308	716688.0
209.083893	47588580.0
209.491699	562300.625
210.088699	154765.59375
222.091705	1563199.0
223.098694	1346800.0
223.193604	121968.398438
223.642197	277404.3125
223.670593	1206887.0
224.107193	98920872.0
224.518494	215193.09375
224.559799	1137238.0
225.110596	369944.5
242.117706	2554910.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117267
PEPMASS=242.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Mefenamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117267
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117267
SCANS=2738
51.9701	737907.625
99.280998	660091.1875
104.811897	726830.1875
125.4935	732218.5
137.921204	632165.625
173.498795	1015000.0
180.080704	6374205.0
181.088394	1855508.0
204.447601	692750.875
208.076004	2975564.0
209.083893	15787410.0
211.893494	670085.875
224.107101	33556340.0
244.946106	757506.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117269
PEPMASS=242.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Mefenamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117269
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117269
SCANS=2739
69.096397	10553.299805
77.7724	11548.040039
86.551804	10211.580078
87.028297	12549.629883
87.502602	9621.230469
96.306801	10767.889648
99.317299	11092.519531
105.069901	11258.19043
132.045593	13385.540039
152.062302	17550.699219
154.065094	13455.25
167.072998	28539.080078
179.073105	123391.398438
179.768204	30722.279297
180.080795	1758475.0
180.404297	31820.509766
181.088593	495512.3125
183.068207	88298.6875
191.073593	17356.060547
193.088806	22951.689453
194.059906	17404.019531
194.096497	82815.15625
195.102097	13560.700195
196.076202	36641.109375
196.113297	11569.049805
197.169495	12250.209961
206.096207	12895.919922
207.067596	24120.070312
207.687607	21452.289062
208.076004	1098969.0
208.692795	67341.84375
209.083801	4289000.0
209.488907	67439.046875
210.088501	17004.140625
222.091705	142057.90625
223.098907	95507.351562
223.645096	21603.269531
223.673294	146208.203125
224.107101	9590919.0
224.557007	145120.5
225.110199	34219.429688
237.417694	11378.929688
242.117599	240104.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117271
PEPMASS=253.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cimetidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117271
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117271
SCANS=2740
52.400101	3313415.0
54.0336	37629160.0
57.044498	59511368.0
57.048	8879887.0
61.010399	52326140.0
61.014198	6381724.0
68.0243	7345259.0
68.0494	7582126.0
72.113899	3889773.0
78.037201	6454026.0
82.039597	80080080.0
82.045502	6455732.0
83.059898	3835732.0
83.4729	3411342.0
83.997597	3716801.0
95.059898	1234833024.0
95.067596	87696328.0
95.070702	44866672.0
98.002998	4374546.0
98.218102	3631086.0
99.066101	239751296.0
99.073997	16952910.0
99.201401	3592118.0
103.031898	31881070.0
110.624298	3425180.0
111.549599	3575975.0
117.047699	772710016.0
117.058098	43599080.0
117.062202	25832540.0
127.086601	4722319.0
128.027405	22449850.0
132.059494	7894032.0
142.044205	3658937.0
155.063995	7156210.0
159.069595	889054528.0
159.086197	28038140.0
159.092804	22932170.0
160.973602	3472149.0
172.090103	41156260.0
179.1884	4083685.0
211.100906	49926900.0
234.685394	4006841.0
253.122894	353252096.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117273
PEPMASS=253.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cimetidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117273
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117273
SCANS=2741
54.0336	45365488.0
54.036999	9385478.0
54.681099	6012455.0
57.044498	60351340.0
61.010399	56372740.0
61.014198	14077950.0
61.573799	5209365.0
68.0243	9842478.0
68.111198	6825789.0
72.955399	5624458.0
78.036903	10232180.0
81.411797	5943805.0
82.039597	80060488.0
84.663399	6542758.0
95.059898	1326003968.0
95.067596	94153808.0
95.070801	46896560.0
99.066101	249165904.0
99.074097	18448770.0
103.031998	37353260.0
117.047699	840631168.0
117.057999	42988480.0
117.062202	31475250.0
127.086304	7862113.0
128.027405	28827220.0
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155.064606	9006061.0
159.069595	945174784.0
159.093002	26706690.0
172.090195	39265320.0
173.498306	8902056.0
211.101303	50338528.0
244.680298	5825858.0
252.891006	5793530.0
253.122894	370898112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117275
PEPMASS=253.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cimetidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117275
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117275
SCANS=2742
54.0336	27148250.0
57.044498	50392688.0
60.3284	6002971.0
61.010399	49848800.0
68.0243	12491330.0
68.049202	6399743.0
72.736397	5309916.0
76.299301	4993994.0
78.037003	12626280.0
82.039597	87447648.0
82.045601	8255784.0
83.265198	5591345.0
95.059898	1245500032.0
95.067596	100430800.0
95.0709	41532560.0
99.066101	214329600.0
103.031998	27491530.0
103.039398	8478122.0
117.047699	753136192.0
117.057999	44986980.0
117.062401	25434010.0
128.027603	26922350.0
132.058899	7544047.0
159.069595	856165824.0
159.086197	29607900.0
159.092697	21843820.0
172.090195	38565980.0
211.101105	49099140.0
215.095093	6172802.0
253.122894	339411104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117277
PEPMASS=253.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cimetidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117277
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117277
SCANS=2743
54.0336	26418900.0
57.044498	43252272.0
59.6376	5149591.0
61.010399	41809080.0
61.014301	10976310.0
72.724602	4596340.0
82.039703	60775192.0
83.760101	5177163.0
95.059998	989981120.0
95.067703	78292304.0
95.0709	35882480.0
99.0662	194510096.0
99.074203	15948290.0
103.032097	26575620.0
117.047798	623751168.0
117.058098	34230740.0
117.0625	24385800.0
118.507301	4756575.0
128.027405	22023080.0
132.058594	5652753.0
133.920105	4706869.0
155.065506	5002676.0
159.069794	665400128.0
159.086304	20571290.0
159.093002	19778600.0
172.090302	29445830.0
196.735794	5169509.0
211.100998	46456060.0
253.123199	276143712.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117278
PEPMASS=253.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cimetidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117278
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117278
SCANS=2744
50.641701	3913067.0
53.936901	4424455.0
54.0336	21302940.0
54.0368	7598544.0
55.261002	4336361.0
57.044498	36100592.0
61.010502	33344750.0
64.620399	4668397.0
68.0495	4812104.0
82.039597	48428180.0
95.059998	763234176.0
95.067703	55604160.0
95.070801	24718710.0
99.0662	126396000.0
99.074097	11167180.0
103.032303	17282420.0
117.047798	451554592.0
117.058296	25669940.0
117.062103	12611960.0
128.027603	13738230.0
159.069702	489551296.0
159.093201	14075490.0
160.471893	4693795.0
172.0905	21549670.0
208.964294	4824925.0
211.100998	30555640.0
253.123199	199245408.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117281
PEPMASS=253.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cimetidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117281
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117281
SCANS=2745
68.024902	213572.796875
73.348198	43364.890625
74.006203	61888.070312
74.389397	41070.53125
82.0401	283304.5
95.060303	5559737.0
95.067497	327772.40625
95.070801	194843.5
96.069199	68838.53125
99.0662	1573903.0
99.073997	114441.398438
103.031998	3769994.0
103.040604	249660.296875
103.043999	135848.5
112.087196	54299.859375
115.032204	62888.339844
117.047699	69601664.0
117.057999	4074122.0
117.062202	2504313.0
118.043297	83953.023438
128.027405	1535274.0
128.040497	121680.0
132.058594	1594367.0
132.070908	72808.71875
137.081802	109209.703125
142.043106	674496.8125
142.056305	38961.089844
151.097397	372213.6875
155.063507	725393.1875
158.487396	57089.378906
159.069595	191537696.0
159.086105	6526454.0
159.093002	5716922.0
159.656693	54510.871094
159.668396	42570.351562
170.0746	175686.40625
172.090103	18161130.0
172.116394	501736.8125
173.497803	78755.296875
193.119598	3512844.0
197.085403	5699514.0
197.117493	178101.203125
211.101105	40940912.0
211.136902	1180989.0
222.080795	4864930.0
222.119797	108365.796875
236.095703	110026.203125
253.123001	75660160.0
254.125504	67220.492188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117282
PEPMASS=253.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cimetidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117282
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117282
SCANS=2746
64.287003	5206463.0
71.382698	5346896.0
77.821503	5391644.0
79.903397	5874394.0
81.3395	5558418.0
95.060097	89350736.0
98.341698	5302183.0
99.0662	25196220.0
101.012199	6108069.0
103.032097	67796480.0
115.886597	5617651.0
117.047798	882289408.0
117.058098	50121100.0
117.0625	32624350.0
128.028107	14226450.0
132.058594	22177510.0
142.043701	10892620.0
147.8311	5438377.0
151.098602	10050660.0
155.063202	7559964.0
159.069702	2030328064.0
159.086197	66621168.0
159.093094	57658940.0
172.090195	185231200.0
173.476105	12043080.0
193.119507	40227220.0
197.085297	84690976.0
211.101196	449452896.0
222.080902	53939608.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117284
PEPMASS=253.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cimetidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117284
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117284
SCANS=2747
89.912804	5169118.0
95.060097	54261260.0
96.5513	6038339.0
99.066704	13472010.0
103.031998	40180520.0
117.047798	652138624.0
117.058098	35207200.0
117.062401	22960500.0
122.242897	5584854.0
128.027695	11394020.0
132.058807	15207430.0
152.392807	7236121.0
155.063904	6855173.0
159.069595	1496398976.0
159.086197	45743248.0
159.093201	43357920.0
172.090195	152036608.0
193.119705	30659220.0
197.085495	53286672.0
211.101105	325644416.0
222.0811	42884360.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117285
PEPMASS=253.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cimetidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117285
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117285
SCANS=2748
67.088997	4405814.0
69.189201	4898024.0
83.028999	4746671.0
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103.031998	30080710.0
117.047798	468013504.0
117.058098	29640990.0
128.027893	7720694.0
132.059799	9915167.0
142.043396	8375600.0
142.958298	5001543.0
152.678101	5426040.0
159.069595	1108440064.0
159.086105	41258992.0
159.092804	32280450.0
172.090103	115311000.0
185.711304	5749092.0
193.119293	19790950.0
197.085403	40041520.0
211.101105	247584304.0
222.080902	23621210.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117286
PEPMASS=253.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cimetidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117286
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117286
SCANS=2749
50.852699	1407808.0
53.528099	1410186.0
54.006901	1228896.0
54.033501	9638092.0
56.064499	1382194.0
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61.010399	16903520.0
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68.024101	2893993.0
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103.032303	8421008.0
117.047798	211716800.0
128.027603	5599313.0
159.069794	168812400.0
172.089905	4287237.0
211.101105	4304608.0
253.123795	9366361.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117287
PEPMASS=253.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cimetidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117287
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117287
SCANS=2750
54.033699	11259440.0
57.044601	18637030.0
60.499298	1265372.0
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68.0242	2120621.0
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78.036903	2319274.0
82.035103	1862634.0
82.039703	22419800.0
83.059898	1328995.0
83.2715	1269971.0
95.059998	344199808.0
99.0662	58643792.0
103.032204	6300775.0
106.7631	1384683.0
117.047798	189177696.0
120.126198	1438737.0
128.027695	5031410.0
129.851593	1565009.0
132.059006	1787157.0
134.674194	1457460.0
155.063995	2532420.0
159.069702	160560192.0
169.466904	1386701.0
172.089996	4956951.0
193.047302	1422754.0
211.100998	2712564.0
247.441696	1524690.0
252.482193	1564049.0
253.122299	9900781.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117288
PEPMASS=253.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cimetidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117288
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117288
SCANS=2751
53.594398	1312609.0
54.033501	13666540.0
57.044498	21962000.0
57.5723	1530576.0
61.0103	23508860.0
68.049202	3576183.0
82.039597	27222340.0
95.059898	384702112.0
99.066101	69902896.0
103.032204	8238985.0
117.047699	189079808.0
128.027405	6878668.0
132.058197	2216632.0
159.069794	138486400.0
172.089798	3254990.0
173.496704	3215493.0
181.225204	1627696.0
211.100906	3116270.0
253.124207	8208591.0
253.949295	1530429.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117289
PEPMASS=253.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cimetidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117289
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117289
SCANS=2752
50.577	1324783.0
54.033798	8815750.0
57.044701	20764480.0
61.010601	15968970.0
68.024399	3387419.0
68.049301	1503518.0
71.997498	1462030.0
78.037399	2052846.0
82.039902	20734150.0
95.060303	353178208.0
99.066498	67994320.0
103.032402	9231671.0
115.506599	1716415.0
117.047997	206193296.0
128.027802	6684835.0
128.269699	1542270.0
132.058899	1957948.0
149.327606	1292309.0
159.070099	161698304.0
172.0905	4970988.0
173.516998	1993690.0
211.101501	3653375.0
253.123398	7790728.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117290
PEPMASS=253.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cimetidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117290
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117290
SCANS=2753
54.033699	10177460.0
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61.010502	15175890.0
68.0242	2758622.0
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78.037102	2325233.0
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132.059402	1710213.0
138.701797	1114189.0
159.069901	140517792.0
172.090195	5619874.0
211.1008	4147126.0
253.122894	6517462.0
256.468414	1622785.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117291
PEPMASS=253.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cimetidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117291
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117291
SCANS=2754
93.392097	1234921.0
94.852699	997270.3125
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95.060303	26506310.0
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103.032402	15552710.0
116.885002	5514531.0
117.047997	251527104.0
117.216904	5538847.0
128.027603	3257632.0
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142.043594	2438621.0
151.097305	1233478.0
155.063904	2185311.0
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159.069901	503141504.0
159.337494	8641106.0
172.090195	48437020.0
173.518204	2232455.0
193.119293	9145051.0
197.085602	19298760.0
197.103607	1808279.0
210.705704	2080267.0
211.101196	104958496.0
222.080795	15883570.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117292
PEPMASS=253.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cimetidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117292
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117292
SCANS=2755
64.7089	1508876.0
64.9104	1533597.0
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79.168602	1500724.0
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103.032501	18608470.0
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128.027893	2765707.0
132.059006	5637202.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117293
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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PI=PI
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INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117293
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117293
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117294
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006117294
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117294
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117295
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117295
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117295
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257.01709	1138678.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117296
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulfafurazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117296
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117296
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117297
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulfafurazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117297
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117297
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268.075409	205870096.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117298
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulfafurazole - 40.0 eV [M+H]+
PI=PI
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INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006117298
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117298
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268.0755	198128400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117299
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulfafurazole - 40.0 eV [M+H]+
PI=PI
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INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117299
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117299
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268.075012	143673504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117300
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulfafurazole - 40.0 eV [M+H]+
PI=PI
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INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006117300
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117300
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=PI
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SPECTRUMID=CCMSLIB00006117301
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117301
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117302
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulfafurazole - 30.0 eV [M+H]+
PI=PI
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INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117302
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117302
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174.021805	9258097.0
175.018402	4146649.0
251.048294	7295783.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117303
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulfafurazole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117303
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117303
SCANS=2766
86.059998	9264889.0
92.049202	32906610.0
108.043999	120916600.0
110.059898	8962986.0
113.070503	233162304.0
113.0802	16982250.0
140.016296	17482460.0
150.929901	4700297.0
156.011002	1533799040.0
156.0271	58202072.0
156.033798	43479872.0
161.1073	7874016.0
174.022293	5344471.0
185.570801	5133739.0
191.087601	5494481.0
251.049301	8290282.0
261.823608	4813897.0
262.945496	5481974.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117304
PEPMASS=268.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulfafurazole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117304
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117304
SCANS=2767
86.060799	3154900.0
92.049202	12100650.0
108.044098	40183408.0
113.070602	85903168.0
140.0168	6309290.0
156.0112	541304832.0
156.027206	20444960.0
156.0336	14703830.0
181.513397	3178421.0
201.946793	5122557.0
217.651794	3174291.0
231.990204	3752622.0
246.100296	3412881.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117305
PEPMASS=268.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulfafurazole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117305
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117305
SCANS=2768
91.252998	1054283.0
92.049301	1595850.0
105.558296	1101541.0
108.043999	7240616.0
111.433296	1007274.0
113.070503	10291750.0
156.011093	84330952.0
162.383606	1237728.0
178.008301	1258991.0
182.587494	1281469.0
212.377701	1253328.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117306
PEPMASS=268.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulfafurazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117306
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117306
SCANS=2769
50.015598	12580.830078
52.0186	16827.279297
53.026299	10330.089844
53.038799	51651.351562
54.0341	87788.273438
55.018101	1427730.0
58.065399	188118.703125
63.023399	17857.070312
64.892998	12565.870117
65.038803	6500600.0
65.073097	10080.450195
65.181503	10986.110352
66.034103	36249.710938
66.042099	12604.639648
68.049698	1905435.0
70.028702	16563.460938
70.0653	125785.203125
71.036797	39776.828125
71.0606	2086249.0
72.044601	324237.40625
80.049698	1216782.0
84.044701	28400.009766
85.076302	246387.90625
86.060303	632690.625
90.034698	14465.099609
91.803596	30999.919922
91.810799	20464.720703
92.049698	22600670.0
92.289597	22988.279297
92.296799	32345.710938
93.057602	101152.898438
94.065399	84744.546875
95.0606	175592.0
96.044601	1525885.0
107.731903	25800.089844
107.740997	18079.710938
108.044701	19099690.0
108.349998	19506.279297
108.359299	25218.289062
109.047798	17519.910156
110.060303	3017250.0
111.054802	20293.330078
112.063499	83220.15625
112.736099	27138.140625
112.746002	18658.210938
113.071198	20494130.0
113.397797	19953.960938
113.4077	28181.339844
114.074898	20970.029297
120.056	778849.125
133.076508	157235.59375
140.016907	255366.203125
146.084702	18495.839844
155.469498	24509.550781
156.011902	15670030.0
156.542603	15587.55957
156.557098	22727.140625
157.014694	21871.630859
173.014496	75145.09375
174.022202	54989.378906
175.018204	42928.921875
202.077606	339.970001
268.075897	548316.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117307
PEPMASS=268.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulfafurazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117307
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117307
SCANS=2770
50.584999	408261.8125
55.017601	3161953.0
64.969902	592452.3125
65.0382	14740800.0
68.049103	3976909.0
71.059898	4637535.0
72.044098	419964.59375
74.275398	474327.5
80.049103	3064409.0
85.075302	741740.375
86.0597	1830196.0
91.934799	1232856.0
92.049103	56726180.0
92.167397	1459434.0
96.043999	4378151.0
97.995796	451711.59375
104.606697	471398.09375
107.898598	1399507.0
108.044098	52975880.0
108.183197	405268.1875
108.194504	1343599.0
110.0597	11586830.0
112.914299	1096947.0
113.070503	63649640.0
113.231796	1324026.0
120.055397	1813361.0
133.075806	1892000.0
140.016602	564795.125
143.625198	511655.0
155.757294	949482.875
156.0112	62253152.0
156.271393	904902.8125
268.075897	2346380.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117308
PEPMASS=268.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulfafurazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117308
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117308
SCANS=2771
54.866901	574448.125
56.816101	564289.125
57.711399	547938.5
61.086399	601520.6875
65.038399	3379341.0
68.049103	781345.3125
92.049202	11612490.0
108.044197	10019350.0
110.059502	2055323.0
113.070602	13675000.0
113.586601	648476.8125
156.0112	11225480.0
243.6483	673363.625
254.431503	626051.125
259.950897	742448.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117309
PEPMASS=268.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulfafurazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117309
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117309
SCANS=2772
55.017799	34327.191406
65.038498	168033.09375
67.2164	8738.179688
68.0494	49642.589844
70.612	8020.879883
71.060204	55781.769531
80.0494	48705.28125
85.075798	12513.110352
86.059898	20933.519531
91.934303	18917.150391
92.0494	745720.375
92.167198	15653.110352
94.538803	8445.44043
96.044197	37504.679688
100.110001	8625.389648
107.8983	17707.099609
108.044296	705072.5
108.194603	16881.820312
110.059998	146982.703125
112.915001	14628.969727
113.0709	820595.0
113.2314	16551.050781
120.055801	18653.480469
140.016693	11304.540039
155.757797	17617.039062
156.011505	778173.625
268.075592	29276.380859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117310
PEPMASS=268.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sulfafurazole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117310
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117310
SCANS=2773
70.5345	17397.289062
80.0495	54515.628906
86.059998	269342.40625
92.0495	1498291.0
94.065201	98538.203125
95.060402	95965.9375
96.044403	179556.0
108.044403	4216782.0
110.060097	208878.59375
111.055099	44181.800781
112.063103	11395.610352
112.736702	14370.80957
112.890297	11656.730469
113.0709	7579198.0
113.2416	13942.929688
120.055603	34588.769531
133.076401	27490.460938
140.016403	461250.1875
146.083893	71277.53125
155.468307	48003.820312
155.483994	32973.890625
155.711395	13642.679688
155.720596	37194.878906
155.75	37010.75
155.759796	23582.380859
155.767502	15475.910156
156.011398	38392992.0
156.219803	13811.820312
156.287201	60684.539062
156.541199	38326.921875
156.557693	40956.441406
159.091599	24266.900391
161.107407	158777.0
162.116592	18407.939453
173.014099	58531.699219
174.022003	179305.59375
175.017395	100545.398438
186.102005	31445.980469
188.118805	35806.859375
251.048706	128439.203125
268.075409	2356676.0
269.077911	346239.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117311
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117311
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117311
SCANS=2774
55.017601	1332812.0
57.033401	1030609.0
69.033401	577891.625
71.012604	839791.8125
73.028503	630140.375
85.028397	992396.875
98.100098	434315.0
107.035103	538732.875
109.050499	2221187.0
110.034599	13041670.0
128.045197	9591932.0
134.045593	1758437.0
135.029907	16454240.0
136.014893	621611.625
152.056396	427754304.0
152.072006	13375710.0
152.0784	12208040.0
153.040405	64892248.0
153.055801	3289500.0
153.0616	1708544.0
153.069595	1303722.0
154.024597	1333357.0
167.0569	896531.8125
284.100586	1032367.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117312
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117312
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117312
SCANS=2775
51.5396	490044.6875
55.017601	754226.3125
55.029202	595102.6875
57.033401	1236232.0
69.033401	931504.875
73.028503	492979.1875
76.789597	438879.1875
82.040001	640749.8125
85.028503	896075.625
90.347603	448804.3125
99.388199	462796.40625
109.050499	1825582.0
110.034599	13681490.0
112.804802	455800.09375
128.045105	9997025.0
133.049194	774854.0
134.045898	1651741.0
135.029907	17761750.0
135.042297	745446.625
136.014297	1131970.0
152.056396	478650304.0
152.071793	16179460.0
152.078293	13509270.0
153.040405	69674256.0
153.056107	3708280.0
153.0616	2532640.0
153.069504	1336329.0
154.024399	1655639.0
154.039505	446005.8125
158.314194	465220.40625
167.056702	716725.5
284.100311	1355307.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117313
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117313
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117313
SCANS=2776
55.0177	630451.375
57.033401	1242427.0
68.489502	526291.1875
71.012497	668566.625
83.719299	487559.6875
85.028198	878581.625
87.860901	501662.1875
107.0355	657059.625
109.050499	2406559.0
110.034599	11285930.0
114.941399	530517.125
115.038498	621374.0
119.356201	588851.5
128.045105	9478469.0
133.050003	636449.625
133.796204	494148.8125
134.0457	1702575.0
135.029907	15998770.0
135.042404	706316.0
136.014297	1025711.0
152.056396	494630784.0
152.071793	20126770.0
152.078003	14883030.0
153.040405	60337600.0
153.055801	3428365.0
153.061295	1794552.0
154.024902	1088967.0
284.099792	1064366.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117314
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117314
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117314
SCANS=2777
55.017899	1263128.0
55.028999	989937.3125
57.033401	1520800.0
71.012703	874541.625
73.028099	739688.375
73.427299	594520.5
79.3647	609973.8125
99.368301	534953.625
100.695	702783.375
103.046501	632405.875
109.050499	2776279.0
110.0345	13730570.0
110.048599	851886.875
128.045105	11315440.0
134.046005	2197210.0
135.029907	18001650.0
136.014099	1400406.0
152.056396	432402816.0
152.078293	13253310.0
153.040405	70622608.0
153.055496	3125051.0
153.061996	1410271.0
154.024597	1955584.0
154.038101	583036.3125
167.055603	812709.6875
173.496094	1024270.0
257.715607	659019.125
284.098297	830046.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117315
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117315
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117315
SCANS=2778
53.999199	489530.5
55.017799	780117.8125
57.033401	626342.875
57.316898	550771.8125
65.645599	509517.1875
65.910896	549276.625
89.245697	538704.8125
95.379601	566218.1875
101.1521	498735.6875
109.050697	1520155.0
110.034599	5935765.0
128.045105	6003938.0
134.046494	797370.3125
135.029907	9007829.0
152.056396	292530816.0
152.071899	10136030.0
152.078293	8710064.0
153.040405	36384688.0
153.056595	2269677.0
153.061005	1729710.0
154.024506	755484.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117317
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117317
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117317
SCANS=2779
78.243401	433696.09375
91.222298	434313.0
99.056	488755.59375
152.056396	321107488.0
152.071899	12977390.0
152.078094	9924769.0
153.060593	982290.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117318
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117318
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117318
SCANS=2780
73.086899	439496.59375
74.9627	442006.90625
135.030304	524814.5
147.963196	606691.8125
152.056396	236812800.0
152.071899	7692348.0
152.0784	7141687.0
259.515198	499270.1875
278.150696	465779.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117320
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117320
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117320
SCANS=2781
122.157402	395146.1875
129.507095	400798.40625
136.1922	366758.40625
152.056595	424480896.0
152.072006	15894410.0
152.0784	12534000.0
153.060593	1143124.0
188.724304	434457.90625
215.077896	381875.90625
236.736298	371969.0
282.494995	441547.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117322
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117322
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117322
SCANS=2782
78.219498	448499.59375
147.594299	459516.59375
152.056503	269968384.0
152.071899	9882916.0
152.078293	7563137.0
153.060898	532380.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117324
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117324
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117324
SCANS=2783
97.693604	398496.0
100.0765	494468.40625
112.618301	420210.5
116.599503	427675.6875
118.212601	397975.90625
138.063202	433733.0
148.512802	416184.1875
152.056396	39897700.0
156.939301	597255.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117325
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117325
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117325
SCANS=2784
54.090698	48716.429688
55.017502	122999.601562
55.0289	111237.796875
57.033199	215684.40625
61.028198	57276.640625
69.033203	127896.703125
71.012299	89163.4375
73.028099	108043.898438
76.1679	54088.28125
80.023697	46683.640625
82.039398	93946.453125
85.028099	116481.703125
107.034599	79526.046875
108.226898	54625.039062
109.050499	437693.8125
110.034599	2397636.0
117.806	70630.867188
124.463501	61342.691406
128.045197	1271810.0
134.045807	369650.90625
135.029907	4013269.0
136.013794	227850.5
151.535095	57760.269531
151.547394	51660.019531
152.056503	49252580.0
152.5681	74624.679688
152.580704	62743.660156
153.040497	7371455.0
154.024597	208366.703125
155.779495	47750.339844
172.744202	52101.980469
195.201706	51653.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117327
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117327
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117327
SCANS=2785
55.017601	168999.59375
55.028999	89704.179688
55.274399	50597.070312
55.3069	59911.78125
57.033298	241943.09375
69.033203	109260.296875
70.3507	54279.011719
71.012604	103389.0
82.622002	51192.691406
85.028099	119752.203125
94.154198	49329.800781
95.322899	54047.660156
107.035004	56351.320312
109.050499	439048.8125
110.0345	2217860.0
112.478401	51720.53125
115.038101	52928.308594
128.045197	1034657.0
134.0457	243120.5
135.0298	3101955.0
136.014206	151468.5
151.809601	273495.5
152.056396	48189680.0
152.312607	292077.90625
153.040497	6117834.0
154.024597	183879.296875
185.126007	63886.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117329
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117329
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117329
SCANS=2786
55.017502	141467.703125
55.0289	76772.109375
57.033199	264516.1875
61.027901	69725.570312
69.033096	129431.898438
71.012199	102136.101562
73.028	108688.601562
82.039703	80931.46875
85.028099	144121.296875
86.592102	62082.140625
107.034897	74276.007812
109.050499	434656.59375
110.0345	2389463.0
115.0382	82217.90625
128.044998	1108681.0
134.045593	255184.703125
135.029694	3828617.0
135.172104	64901.570312
136.014099	224845.0
151.805893	77161.320312
152.056396	49187648.0
152.569595	89065.046875
153.040298	7052788.0
154.0242	240542.09375
204.663498	65156.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117331
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117331
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117331
SCANS=2787
50.237099	79727.757812
51.8451	71181.617188
57.033199	75330.4375
61.027901	93301.421875
61.5425	66881.960938
68.5112	78095.4375
68.9338	72662.773438
71.891296	77807.390625
85.028603	101426.898438
100.870399	79377.382812
109.050598	228641.09375
110.0345	1253383.0
128.045105	683015.625
134.046005	118831.296875
135.029907	1709761.0
151.807007	172043.09375
152.056396	26855560.0
153.040497	3864151.0
153.055695	101640.0
154.0233	100905.296875
162.905807	84994.039062
264.385498	88938.273438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117332
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117332
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117332
SCANS=2788
51.000599	45503.871094
55.017799	47822.460938
57.033199	130370.296875
58.747799	39739.390625
59.663799	37945.929688
62.942402	44173.621094
65.512398	46091.761719
69.0327	41707.371094
71.7201	46012.378906
76.237297	45197.960938
90.031998	42629.671875
109.0504	178649.90625
110.026398	67007.632812
110.034401	943793.625
123.342796	46689.238281
128.045105	471723.8125
134.045593	144838.0
135.029694	1506368.0
136.014099	79278.789062
151.809204	158129.796875
152.056305	17496430.0
152.311707	106715.398438
153.040298	2628791.0
154.024704	75382.851562
179.193298	52293.371094
285.084198	45605.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117334
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117334
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117334
SCANS=2789
81.510399	28129.279297
89.078796	29136.769531
135.030899	39140.421875
151.5354	38412.871094
151.748093	40592.960938
151.764008	65738.84375
151.779297	120350.101562
151.794006	182813.296875
151.815002	549349.875
151.834595	105746.0
151.851196	60201.339844
151.870407	30871.179688
152.056503	43237440.0
152.218994	29772.160156
152.235596	32181.169922
152.2509	34703.828125
152.270203	88240.6875
152.287598	254625.796875
152.309692	493154.1875
152.326797	103138.0
152.342606	68051.21875
152.358597	56822.300781
153.060394	63775.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117336
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117336
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117336
SCANS=2790
75.420799	56571.691406
75.573799	61594.339844
89.403397	67214.867188
89.954597	57161.269531
113.446503	65297.839844
130.867905	56250.609375
151.485794	62607.039062
151.796906	173051.59375
151.813202	1098686.0
151.871002	60652.871094
152.056396	55394352.0
152.293106	244339.296875
152.308105	987794.3125
173.499603	82958.3125
247.513794	61203.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117338
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117338
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117338
SCANS=2791
80.504799	81490.21875
121.357597	81512.34375
134.307404	84467.539062
143.355698	81848.96875
146.248001	85741.65625
151.815094	429861.0
152.056396	21769250.0
152.306198	412418.5
160.814697	100573.5
173.515198	104933.203125
192.5784	84273.367188
196.890503	79301.90625
225.150406	78194.15625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117340
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117340
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117340
SCANS=2792
115.3293	46138.039062
130.883102	45670.039062
151.813095	78807.671875
152.056396	4997029.0
152.306	81698.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117342
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117342
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117342
SCANS=2793
93.021004	8430.540039
93.305298	9965.44043
151.812607	20366.660156
152.056503	1242646.0
152.294693	11254.490234
152.306503	20171.900391
167.463699	10086.519531
189.455795	10217.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117344
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117344
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117344
SCANS=2794
60.044399	9773389.0
62.1581	4943700.0
62.212502	3872809.0
65.0382	21558500.0
67.053902	20429660.0
68.049301	8110758.0
80.0495	6495116.0
82.065102	8806004.0
87.055298	9048079.0
92.049103	44496220.0
93.033203	62543248.0
93.056999	35857240.0
94.064796	232882896.0
94.072304	18580930.0
95.048798	28982760.0
105.044296	8539707.0
109.075699	53884840.0
110.0597	40421880.0
111.0438	18886760.0
119.059998	13445640.0
120.044098	464716288.0
120.054802	24920010.0
120.059402	13091890.0
121.028	5369372.0
122.096001	16123340.0
136.075394	70472416.0
137.047104	14628070.0
137.070801	158304400.0
137.308701	5592081.0
138.054703	116628896.0
138.090805	13207330.0
139.038696	13373730.0
139.075394	10205020.0
140.070206	12822590.0
151.087402	6420443.0
161.070999	15476300.0
162.054703	47190200.0
166.086197	876530880.0
166.103302	28167590.0
166.110504	24679770.0
167.070404	11515620.0
173.476196	14550840.0
179.081497	27783740.0
180.065598	23415160.0
183.113693	7367277.0
208.096893	352262112.0
225.123505	229783808.0
226.107193	40079380.0
243.134094	39867448.0
296.185699	21314700.0
313.212585	15594520.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117345
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117345
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117345
SCANS=2795
60.044102	4685858.0
65.0383	19840540.0
67.053902	22318480.0
68.0495	8540614.0
78.339401	4842769.0
80.0494	10687160.0
80.409798	4716696.0
82.065102	5505837.0
83.049004	7196458.0
87.055099	7123288.0
92.049202	39988840.0
93.033096	59348600.0
93.057098	36121340.0
94.064796	232497408.0
94.072304	17288510.0
95.048798	21497050.0
104.3312	4497911.0
105.044403	12037870.0
108.044403	5176674.0
109.0756	51910088.0
110.0597	43351520.0
111.043701	21612710.0
112.399399	4440407.0
119.060402	12256330.0
120.044098	476657408.0
120.054703	26955610.0
120.059502	14469130.0
121.028397	6833198.0
122.096001	16640710.0
123.080002	7017152.0
133.076202	9952315.0
134.060593	5286980.0
136.0755	66064220.0
137.047302	10357520.0
137.070694	139799696.0
138.054794	112634400.0
138.091599	9441729.0
139.038803	14176190.0
139.075195	13509820.0
140.070297	12494580.0
151.0867	7129286.0
161.071503	5276398.0
162.054901	43800380.0
166.086197	845745024.0
166.103394	27398890.0
166.110306	21483500.0
167.070404	9423220.0
173.473495	10119950.0
179.081406	37597300.0
180.065308	23631110.0
183.114395	7326277.0
208.096802	369976000.0
225.123306	223609904.0
226.107407	30541990.0
243.134003	35008872.0
296.185608	18634330.0
313.213409	20098520.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117347
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117347
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117347
SCANS=2796
53.525002	4838074.0
60.044498	5640081.0
65.0383	19083450.0
67.053902	25165490.0
70.386002	5309534.0
74.083702	5126007.0
75.854797	4402458.0
77.488503	4836994.0
80.049103	17899580.0
82.064903	13702290.0
83.0495	5163161.0
87.055298	9679406.0
92.049103	54024620.0
93.033096	64271860.0
93.056999	44158040.0
94.064697	266092096.0
94.072304	20775910.0
95.048698	29571150.0
97.018097	4901080.0
105.0448	9637555.0
109.075699	54193200.0
110.0597	51587620.0
111.0438	19437140.0
112.039001	5540227.0
119.059799	24161630.0
120.043999	462502784.0
120.054802	24556350.0
120.059402	13737530.0
121.7855	4616581.0
122.096397	13052630.0
136.075394	56275088.0
137.046906	16423180.0
137.070694	134602704.0
138.054703	105953200.0
138.091202	8772930.0
139.039001	11175830.0
139.075607	10910980.0
140.071106	12465370.0
144.753601	4773861.0
151.086899	5350627.0
161.071106	9126905.0
162.054794	38578440.0
166.086105	781657920.0
166.103302	24677600.0
166.110504	20186690.0
167.070404	12280230.0
173.498093	8582900.0
179.081299	23647180.0
180.065094	15965760.0
183.112595	8328967.0
208.096802	342428000.0
225.123306	211867008.0
226.107101	33197340.0
243.134201	39051260.0
268.773987	5454898.0
296.18631	17410820.0
313.211609	17066870.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117349
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117349
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117349
SCANS=2797
51.277699	4216632.0
53.255501	4341135.0
60.0443	7269386.0
63.809799	3574755.0
65.0382	21125960.0
65.849403	4145598.0
67.053802	22223910.0
68.0494	7706888.0
77.850403	4159756.0
78.096497	4162505.0
80.0495	8008790.0
82.065102	7897717.0
83.049103	5505882.0
85.510399	4134106.0
87.055298	8634884.0
92.049103	52618980.0
93.033096	65353200.0
93.056999	39382608.0
94.064697	235752400.0
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95.048798	29922970.0
95.084999	4226072.0
105.044296	7369054.0
106.958199	4350270.0
107.4869	4847272.0
109.075699	63578072.0
110.0597	44682060.0
111.0438	17029260.0
119.059898	19867450.0
120.043999	484514208.0
120.059502	18973390.0
122.096199	13835390.0
123.080498	8735767.0
133.076401	7582727.0
134.060501	6385044.0
136.075394	60680460.0
137.046494	11792320.0
137.070694	126442896.0
137.083496	6494633.0
138.054703	112429600.0
138.091797	9624652.0
139.039795	10145320.0
139.074799	13834960.0
140.070404	10065590.0
150.438797	4349286.0
151.0867	9061484.0
154.085602	5043188.0
161.072296	10501300.0
162.054794	41411920.0
166.086105	797643584.0
166.1035	24830280.0
166.110107	20209380.0
167.071793	8834806.0
173.500305	9451017.0
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180.065094	23787540.0
183.113205	8025955.0
184.096802	6596859.0
208.096802	357796512.0
225.123398	216293296.0
226.107407	36209180.0
243.134003	37831240.0
296.187012	22006080.0
300.857391	4538796.0
313.212708	17496400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117351
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117351
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117351
SCANS=2798
53.8092	3314441.0
60.044399	6209696.0
61.391899	3305462.0
65.0383	19125100.0
67.053902	18778760.0
68.049202	3858292.0
72.974701	3896381.0
80.049599	6917117.0
82.065102	7004791.0
83.049004	4688670.0
87.055	10723660.0
92.049103	43066808.0
93.033096	60139440.0
93.056999	39062320.0
94.064697	211511008.0
94.072304	14370410.0
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105.044502	8178735.0
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109.075699	51340240.0
110.059601	38860380.0
111.043701	16112410.0
112.039001	4698649.0
119.059998	13311930.0
120.043999	452895008.0
120.054802	23658490.0
120.0588	15203490.0
122.096001	16499640.0
123.080902	5367691.0
133.075394	7182246.0
134.059692	5454590.0
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139.075104	13800220.0
140.070206	13997000.0
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167.070694	9091235.0
168.125107	3584187.0
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180.065399	20309560.0
183.113495	4989073.0
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208.096802	339655616.0
225.123398	194893904.0
226.107407	31111330.0
243.134003	40896592.0
296.185486	21789170.0
313.213013	18303170.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117352
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117352
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117352
SCANS=2799
93.2677	4151248.0
120.044502	5413112.0
136.075897	8339356.0
162.054901	6287278.0
166.086105	134575008.0
173.496704	6865518.0
179.081696	23447360.0
208.096893	426340704.0
225.123505	2126196992.0
243.105392	7244248.0
243.134094	149739600.0
296.186401	165110208.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117354
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117354
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117354
SCANS=2800
120.045197	5999155.0
136.075699	8369163.0
149.610397	4322190.0
162.056305	6650986.0
166.086105	118083696.0
175.273193	3949636.0
179.081696	24171610.0
208.096893	390018496.0
225.123505	2012347008.0
226.106293	8096329.0
243.134201	141228896.0
296.186401	173323904.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117355
PEPMASS=313.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117355
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117355
SCANS=2801
104.119003	4969901.0
136.076706	5669880.0
162.055298	10335170.0
166.070007	5952086.0
166.086197	136895104.0
179.081497	22711650.0
208.096802	440209504.0
216.699493	4061191.0
217.816193	5105108.0
218.7453	4180608.0
225.123398	2226398976.0
226.107498	7912904.0
243.133896	155794304.0
296.185791	179799392.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117357
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117357
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117357
SCANS=2802
120.044601	4454578.0
146.551605	4074812.0
162.055206	6559788.0
163.653305	3647852.0
164.603699	3867013.0
166.086105	110505504.0
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179.081406	19101200.0
202.056595	223.490005
207.243698	3561177.0
208.096802	335909504.0
225.123505	1768233984.0
226.106598	4761281.0
243.105606	7984428.0
243.134201	116212000.0
296.18631	142543392.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117359
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117359
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117359
SCANS=2803
112.902603	3337994.0
162.054794	6337082.0
166.070099	6847611.0
166.086197	108012000.0
179.081497	18181210.0
208.097	338454400.0
225.123596	1746230016.0
226.106094	5607127.0
243.134293	112504304.0
255.656906	3747914.0
296.186401	138832192.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117361
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117361
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117361
SCANS=2804
60.043999	1210166.0
65.0382	5287161.0
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80.0494	1914984.0
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87.055099	1900752.0
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109.0756	10004270.0
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120.043999	79746080.0
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156.065598	1117336.0
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162.054794	5621999.0
166.086105	120911104.0
167.070404	1495791.0
179.081696	3726902.0
180.065994	2282629.0
183.112503	1363099.0
208.096893	16736520.0
225.123398	7553079.0
226.106903	2125850.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117363
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117363
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117363
SCANS=2805
60.0443	1239181.0
63.762501	842588.125
65.0383	3501684.0
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68.0494	1987381.0
80.049202	2027014.0
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85.6726	774261.3125
87.054802	1439002.0
91.3442	818613.0
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93.033203	13585430.0
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101.6194	796482.3125
105.043999	1445280.0
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109.075798	9402054.0
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111.0439	3133122.0
119.060204	3272916.0
120.044098	81030896.0
122.096001	3265269.0
133.074799	787151.8125
136.0755	10121870.0
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139.038605	1155390.0
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154.333893	886962.375
161.070404	1576453.0
162.055298	5566291.0
166.086197	119736600.0
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179.081299	4042904.0
180.064896	2316030.0
183.113007	1452480.0
208.097107	24285550.0
225.123596	8589898.0
226.106903	2111098.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117365
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117365
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117365
SCANS=2806
50.369202	1128408.0
58.308701	1050013.0
60.0443	1611068.0
61.704601	952030.375
61.895401	1148147.0
65.038399	5383876.0
67.0541	4823224.0
68.049301	2335783.0
82.064903	2093314.0
85.4739	868695.375
87.055	1746983.0
87.5327	838799.0
92.049202	10402720.0
93.033302	14538870.0
93.056999	8931737.0
94.064903	57912888.0
94.623901	908688.1875
95.048897	7847802.0
105.044701	1352251.0
108.044701	1217717.0
109.075798	12267100.0
109.983398	982873.3125
110.059898	10753440.0
111.043701	4182330.0
119.060501	3562440.0
120.044197	91153504.0
122.096497	2867494.0
123.080399	1057021.0
136.075607	12832430.0
137.047394	1958657.0
137.070908	23373960.0
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140.070908	1788583.0
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180.065704	1982959.0
208.097305	19753780.0
225.124298	6902214.0
226.108307	2077892.0
243.133499	1115626.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117367
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117367
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117367
SCANS=2807
50.688702	775836.625
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65.038498	3137443.0
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139.038406	1225978.0
139.075195	1960012.0
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161.071594	927997.5
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166.086304	98677352.0
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183.112503	1503470.0
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225.123703	5897189.0
226.107605	2566495.0
243.133499	774376.8125
308.390686	942258.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117368
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117368
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117368
SCANS=2808
58.116501	810044.125
60.044102	2211814.0
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225.123596	6496987.0
226.107605	2878687.0
248.407104	1084332.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117371
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
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SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117371
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117371
SCANS=2809
91.259102	569006.375
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267.02179	740078.0
296.185699	23625430.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117373
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117373
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117373
SCANS=2810
149.637894	834910.3125
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296.191895	26359670.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117374
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117374
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117374
SCANS=2811
85.172401	1092260.0
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296.186005	30451750.0
296.221313	1896572.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117377
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117377
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117377
SCANS=2812
99.293999	972802.0
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304.632904	1108829.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117378
PEPMASS=313.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oseltamivir - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117378
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117378
SCANS=2813
82.593697	808352.625
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243.133804	25299480.0
296.185394	28641330.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117380
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117380
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117380
SCANS=2814
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318.206604	32827350.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117381
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117381
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117381
SCANS=2815
53.734798	1955748.0
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318.206787	29474130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117383
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117383
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117383
SCANS=2816
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318.207092	33931888.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117385
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006117385
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117385
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117386
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
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INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117386
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117386
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117388
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117388
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117388
SCANS=2819
87.030502	580776.8125
91.054199	1158167.0
103.053902	5715316.0
104.322701	635249.6875
118.0644	871518.625
120.080399	233696608.0
121.083801	899370.6875
122.858597	578297.125
125.132202	17509160.0
131.048904	3575843.0
149.059494	3252732.0
150.286407	621589.3125
153.127502	1711852.0
166.085999	609957376.0
167.0896	1959077.0
183.207993	615021.6875
190.712906	585581.0
218.949997	593801.375
231.405106	548815.625
272.201294	103980704.0
273.204407	1031058.0
300.196411	99186464.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117390
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117390
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117390
SCANS=2820
103.053802	6092943.0
120.080399	273606912.0
125.132103	20642590.0
131.048798	3191388.0
149.059097	5334665.0
153.127106	3780155.0
166.085999	780599616.0
167.0905	3048674.0
173.498901	2915476.0
222.2565	1660302.0
272.201294	118864896.0
300.196411	126327504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117392
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117392
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117392
SCANS=2821
89.8619	2278234.0
103.054298	5943060.0
120.080704	226876992.0
125.132401	16612480.0
131.048996	3028354.0
149.059799	2640593.0
166.086197	662694784.0
167.089798	3319168.0
173.495804	12281180.0
272.200897	95799504.0
300.195892	108450304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117394
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117394
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117394
SCANS=2822
103.054398	3391110.0
120.080704	121543104.0
125.1325	7484707.0
146.182495	2178484.0
146.218094	3186978.0
155.777603	1981383.0
166.086197	348657408.0
173.474197	12559220.0
211.545898	2320386.0
237.899994	2504718.0
267.639191	1872100.0
272.200897	56697032.0
300.15741	3555918.0
300.195892	61002128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117396
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117396
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117396
SCANS=2823
103.054001	1441547.0
120.080399	48002020.0
123.088303	818932.875
125.132103	3003353.0
135.928101	814503.8125
146.190903	958461.875
166.085999	137156992.0
173.473404	5995066.0
252.149002	1135937.0
272.201508	21601360.0
300.196686	23379510.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117398
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117398
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117398
SCANS=2824
53.038399	311138.40625
55.054001	8349465.0
57.069599	18532710.0
62.792702	213362.09375
67.050499	221874.796875
67.053902	3382679.0
69.069504	96156008.0
75.7155	231654.296875
83.085197	32242780.0
93.069397	673749.125
103.054001	2999634.0
107.049004	520969.6875
120.080498	84854544.0
125.132202	36660700.0
131.048904	1564780.0
149.059601	516109.3125
153.127808	649500.125
166.086197	36835160.0
272.200897	556107.625
318.208099	492827.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117399
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117399
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117399
SCANS=2825
55.054001	14625780.0
57.069599	31824630.0
67.053902	6246615.0
69.069504	176028192.0
83.085197	56831780.0
83.091499	984412.125
83.094101	1248606.0
93.069702	1360371.0
103.054001	5356476.0
103.104797	510930.6875
107.049301	860985.5
109.613899	462857.3125
120.080498	148669600.0
125.132301	63098740.0
131.048996	2123438.0
149.059494	1440364.0
152.901901	587010.625
153.126801	672860.3125
166.086197	58731112.0
173.498398	1067881.0
272.201202	1204477.0
318.206909	655106.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117401
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117401
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117401
SCANS=2826
55.054199	11908820.0
57.069801	30924120.0
67.054001	5497713.0
69.069702	169374000.0
83.085297	52942032.0
93.069298	799764.375
98.309898	661433.375
99.921097	670159.875
103.0541	3164705.0
107.049202	702040.1875
120.080597	133840496.0
125.132301	55215480.0
131.049194	2569627.0
149.059799	1190241.0
166.086105	54562408.0
243.186905	785972.1875
272.201508	1041339.0
289.782593	640405.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117403
PEPMASS=318.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117403
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117403
SCANS=2827
55.0541	4167770.0
57.069698	9463996.0
67.054001	2193284.0
69.069603	53554568.0
81.3228	705060.375
83.080803	1073643.0
83.085197	16566320.0
97.365898	679298.8125
103.054199	1827962.0
106.310997	753753.125
120.080498	46137900.0
125.123001	1334369.0
125.132301	17439200.0
131.048996	964516.375
155.432602	819226.375
166.086105	16951050.0
211.401703	742897.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117405
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117405
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117405
SCANS=2828
55.0541	1391941.0
57.069698	2987272.0
69.069603	17957990.0
73.999901	411735.3125
78.590202	411353.40625
83.085197	5230101.0
86.889999	427433.3125
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120.080498	13702410.0
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135.759796	436455.1875
135.829895	488957.09375
166.086105	5715592.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117407
PEPMASS=318.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117407
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117407
SCANS=2829
103.054398	1027467.0
119.910301	674051.125
120.080704	39747380.0
120.256798	632593.3125
125.1325	3119190.0
131.049301	568710.0
149.059799	488043.09375
153.126907	282176.5
165.809006	1883271.0
166.086304	109364096.0
166.335403	264064.59375
166.373596	1725161.0
167.089493	392298.0
207.112396	266679.09375
272.165802	269340.90625
272.201202	15749590.0
300.196014	18189450.0
300.890686	288736.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117409
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117409
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117409
SCANS=2830
83.085403	850481.3125
91.054604	589132.3125
103.0541	2924658.0
119.899399	1120369.0
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120.080704	118416000.0
120.247704	1068993.0
120.258102	1351483.0
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131.048706	1749253.0
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149.060394	964741.6875
153.127594	839178.875
165.759506	619171.0
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165.806793	4357665.0
165.826508	1031509.0
165.845001	661723.125
165.863907	601486.8125
166.086197	317868896.0
166.319397	791727.625
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166.406403	756853.8125
207.113495	1165649.0
224.791199	541591.3125
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251.387604	551435.1875
272.200989	49267368.0
300.195892	53626900.0
302.641907	590493.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117411
PEPMASS=318.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117411
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117411
SCANS=2831
103.054298	2087097.0
111.383003	730558.875
119.907997	875889.375
120.080704	77434432.0
125.132401	4800687.0
131.049301	779736.375
149.060394	1425993.0
165.805603	2380655.0
165.820694	930411.1875
166.086304	199300000.0
166.360306	1922964.0
166.374207	1240830.0
173.497498	1581144.0
194.886993	840231.875
201.697296	987005.625
202.098206	371.839996
234.640793	833124.1875
258.899292	811613.3125
272.201202	32565410.0
300.196014	35877328.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117413
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117413
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117413
SCANS=2832
83.2089	500936.5
93.357002	516516.1875
100.036903	539411.875
120.080498	5627283.0
150.511993	494121.5
151.279694	581626.0
166.085999	16979250.0
174.555298	509926.90625
272.2005	2287298.0
298.525696	590035.125
300.196503	2576296.0
309.492889	555130.375
315.409698	594084.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117415
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nateglinide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117415
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117415
SCANS=2833
95.202599	68706.90625
97.584602	63794.410156
107.005997	63883.179688
109.1763	73902.539062
117.553497	85018.25
120.080498	2560812.0
125.132301	165936.40625
166.085999	7102492.0
184.516205	72570.898438
262.450104	84325.328125
272.201202	1127618.0
300.196411	1257225.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117417
PEPMASS=338.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Famotidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117417
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117417
SCANS=2834
51.3172	2282644.0
54.0336	17389710.0
55.522499	2400523.0
55.7934	1979735.0
60.130299	2393217.0
70.994904	7977543.0
71.059998	224800496.0
71.065002	25493980.0
71.0672	9633535.0
85.051003	2619785.0
86.005798	5226699.0
87.0242	1988299.0
102.011703	10837580.0
113.016403	181053200.0
113.026001	10414680.0
114.217796	2438130.0
138.011795	129982304.0
147.004303	39976328.0
150.033203	2310304.0
155.0383	638270080.0
155.054199	21246770.0
155.060806	17376080.0
156.046097	9312671.0
157.054993	4634441.0
170.038406	7027548.0
171.999496	26367140.0
173.475601	9405940.0
189.026199	1144060032.0
242.052902	12883540.0
259.07959	453422784.0
338.052887	21229220.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117418
PEPMASS=338.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Famotidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117418
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117418
SCANS=2835
51.4342	3681437.0
54.0336	19086540.0
61.446499	3898976.0
69.044502	3633131.0
70.994797	10876130.0
71.060097	254540096.0
71.065002	28454940.0
86.005798	6196751.0
102.011803	12346020.0
105.303596	3795522.0
113.016502	209534896.0
113.026001	10716530.0
138.011795	142560800.0
147.004303	40156380.0
147.018204	8081345.0
155.038406	718228928.0
155.060898	21320960.0
156.046906	9627721.0
157.054398	4663394.0
171.999802	26880000.0
175.4198	3625670.0
189.026199	1305223040.0
190.029205	7660350.0
197.275208	3555393.0
242.053207	13634920.0
259.079712	514709600.0
260.08139	7677677.0
269.713013	3984211.0
270.839691	4639173.0
338.052612	28989820.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117421
PEPMASS=338.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Famotidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117421
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117421
SCANS=2836
54.033699	16222970.0
70.995201	9952082.0
71.060097	226450704.0
71.065102	23635690.0
71.067299	8320096.0
86.005898	5333578.0
92.971901	4468763.0
102.012001	12003400.0
113.016602	207670000.0
113.026199	11227360.0
129.955399	4315239.0
135.860107	3968785.0
136.171402	3719104.0
138.011902	150144192.0
147.004395	35132580.0
155.038498	694126528.0
155.054199	23165030.0
155.060898	19576110.0
156.047302	6674610.0
170.039597	5161905.0
171.999496	28193780.0
173.500793	7074887.0
185.308304	4076051.0
189.026398	1118110976.0
189.056793	29965230.0
242.053101	12899660.0
259.079895	413680000.0
338.052887	26466030.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117423
PEPMASS=338.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Famotidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117423
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117423
SCANS=2837
51.932598	3588970.0
54.0336	10811360.0
54.036201	3649154.0
61.626202	3639613.0
68.398903	4511034.0
70.995003	5282592.0
71.060097	146652992.0
71.064903	15130270.0
86.098198	3798112.0
87.536499	3592400.0
96.771599	3729517.0
98.226097	4422883.0
102.012497	5013910.0
105.307899	3769113.0
113.016502	100563696.0
133.632401	4539185.0
138.011795	75817512.0
147.004303	23593130.0
155.038406	360620896.0
155.061005	11804300.0
157.054794	5410094.0
171.999496	12773480.0
173.475998	10968940.0
189.026306	711440896.0
189.056503	18164260.0
242.052795	11503390.0
259.079712	293629600.0
260.082397	5285336.0
338.05481	8891819.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117425
PEPMASS=338.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Famotidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117425
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117425
SCANS=2838
54.033798	4436945.0
54.036499	2618340.0
66.701897	2093861.0
68.882202	2054481.0
71.060097	44787980.0
71.064903	4951747.0
75.6633	2313812.0
89.449699	2001514.0
102.012299	2488330.0
112.400398	2157992.0
113.016502	37000448.0
114.180702	2104879.0
138.002106	2445911.0
138.011795	26112330.0
147.004105	8171473.0
155.038406	125530200.0
172.000397	4184645.0
189.026199	225316608.0
190.028595	3014153.0
242.054901	2640939.0
257.524994	2224424.0
259.079712	88536320.0
338.054199	5307876.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117427
PEPMASS=338.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Famotidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117427
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117427
SCANS=2839
102.876701	1586990.0
103.571297	1783926.0
106.859001	2015994.0
111.5616	1752740.0
113.847603	1803383.0
139.0224	2311017.0
153.378403	2408824.0
155.039993	5563304.0
173.500305	6458512.0
179.837204	2939230.0
189.026596	113375400.0
189.046997	3870400.0
206.201797	3393709.0
208.811295	2967947.0
242.053696	11123440.0
259.079895	3026423040.0
259.127411	83564144.0
261.751892	3332576.0
321.028015	6286051.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117430
PEPMASS=338.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Famotidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117430
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117430
SCANS=2840
90.7827	2504610.0
102.714302	2348801.0
103.8106	2076647.0
106.134499	2317789.0
125.736	2728864.0
127.276001	2952417.0
139.853195	3034269.0
145.253204	3406620.0
155.041504	4770637.0
189.026596	66098032.0
229.558105	4266758.0
236.049194	4649192.0
242.053604	6127623.0
259.079895	1767088000.0
259.127289	48687048.0
260.082397	12268940.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117432
PEPMASS=338.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Famotidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117432
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117432
SCANS=2841
102.596001	1335733.0
112.089996	1683086.0
143.110794	1799717.0
172.315704	1902429.0
189.026794	10233130.0
197.149506	2259102.0
244.031601	2495752.0
259.080109	288224096.0
259.126587	7452870.0
260.083801	3281359.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117433
PEPMASS=338.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Famotidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117433
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117433
SCANS=2842
52.210499	7347.189941
54.033798	48314.46875
64.822304	6929.100098
70.994904	16446.480469
71.060204	732820.875
73.111702	7603.819824
83.553101	7950.959961
86.005501	10801.620117
102.0121	28471.300781
113.016602	382961.5
138.011902	259230.90625
147.004303	83182.90625
155.038605	1213991.0
156.046097	17767.039062
171.999893	40496.398438
189.026199	1777719.0
252.654205	7689.120117
259.07959	176107.796875
300.777802	7671.970215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117435
PEPMASS=338.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Famotidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117435
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117435
SCANS=2843
54.033901	39875.898438
70.995102	6508.0
71.060402	610919.125
86.005699	7765.669922
96.149101	5814.319824
102.012299	22015.269531
103.829399	6280.950195
109.328697	5864.689941
113.0168	333820.3125
133.045303	5680.549805
137.099396	5826.439941
138.0121	228187.5
147.004593	60253.179688
155.038803	1038925.0
156.046494	12043.459961
157.053696	7290.029785
172.000107	32603.339844
189.026505	1433184.0
242.051804	6395.200195
259.080109	139588.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117437
PEPMASS=338.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Famotidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117437
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117437
SCANS=2844
54.033901	46059.75
54.937801	5774.720215
64.903099	5398.330078
70.995102	10770.849609
71.060303	578074.6875
85.021599	5839.799805
85.776802	5638.279785
86.005997	6438.890137
102.0121	26277.5
113.016701	393404.6875
123.8283	6109.689941
133.762405	6446.740234
138.011993	256003.40625
147.004395	66503.3125
155.038605	1076661.0
156.046295	17769.150391
157.054306	6391.060059
171.999893	35726.03125
189.026306	1343611.0
229.940506	5998.600098
242.052399	9458.740234
259.079407	129186.898438
298.296204	6374.189941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117438
PEPMASS=338.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Famotidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117438
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117438
SCANS=2845
54.033798	31229.070312
55.514198	4673.200195
70.995003	8545.19043
71.060303	402720.59375
78.020103	4944.25
85.442902	5188.410156
102.012001	17268.189453
113.016701	249638.703125
121.2901	4330.879883
138.011902	158206.296875
147.004501	42430.949219
155.038605	736237.5
156.046204	8114.009766
171.999603	24523.320312
189.026199	949076.625
259.07959	80783.15625
281.512909	4443.299805
321.639313	4886.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117440
PEPMASS=338.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Famotidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117440
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117440
SCANS=2846
50.943699	3480.709961
53.565498	3244.090088
54.033798	22794.929688
60.370899	3299.209961
70.995201	7785.370117
71.060303	313019.1875
82.112801	3701.330078
84.707802	3337.929932
86.005798	5834.209961
102.0121	12974.629883
113.016602	186436.0
115.032097	3910.840088
138.011902	142124.59375
147.004303	29582.660156
151.415604	3647.669922
155.038498	552009.375
156.0466	6794.410156
171.999802	16485.910156
189.026199	714278.375
220.7267	3463.959961
259.079193	71611.15625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117442
PEPMASS=338.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Famotidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117442
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117442
SCANS=2847
88.489998	389251.6875
96.565498	425101.5
99.551598	427712.0
107.446503	416956.8125
131.448395	556362.125
153.6492	689418.875
189.007401	968393.5
189.026505	19761810.0
189.045105	1337810.0
222.6978	729831.8125
231.668198	719542.125
242.053299	2115851.0
242.541199	755172.3125
258.453796	677508.3125
258.510193	1295205.0
258.5383	6736455.0
258.569397	2458837.0
259.07959	586606016.0
259.547607	805891.3125
259.606689	4049913.0
259.638794	3568170.0
259.661407	1970701.0
260.081512	1230152.0
321.024811	1427629.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117443
PEPMASS=338.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Famotidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117443
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117443
SCANS=2848
114.290802	462064.6875
114.791901	665489.375
128.342102	620216.3125
143.246002	637916.375
189.026398	20370300.0
197.420197	671044.625
242.053497	2051316.0
257.923798	1306542.0
258.534088	8551690.0
258.559601	1225190.0
258.59729	1010439.0
259.079803	723241600.0
259.545593	1724877.0
259.5867	1196387.0
259.611694	3420757.0
259.645294	4755763.0
260.082703	2783086.0
260.243988	878296.3125
285.67691	813591.875
321.026611	2099404.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117445
PEPMASS=342.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=SULPIRIDE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117445
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117445
SCANS=2849
51.0495	1321270.0
55.054001	6794548.0
56.049198	12736940.0
56.052502	3242639.0
58.064899	89478408.0
58.0686	12505020.0
63.377701	1392631.0
65.038498	2309011.0
67.054001	6128177.0
69.069801	3765573.0
70.065201	2312703.0
82.065002	3945863.0
84.080399	114842704.0
84.0868	10318860.0
94.313103	1379835.0
98.0961	79794496.0
98.103996	5600774.0
105.033501	1535054.0
108.044197	4571475.0
109.028999	2996533.0
110.0961	11201840.0
110.104698	2431062.0
110.108902	1472105.0
112.111801	779082624.0
112.121498	44050380.0
112.125298	27996690.0
113.115799	1874251.0
134.036407	6639729.0
138.985199	2568776.0
151.039001	4144811.0
170.998901	3163594.0
174.0224	1815625.0
184.017303	8394112.0
190.283295	1640065.0
214.016907	356685312.0
215.019501	1554237.0
217.004898	2269485.0
231.043396	2722953.0
262.171295	3240851.0
275.549194	1707171.0
285.090607	4514450.0
297.091095	3898511.0
324.140411	1717161.0
342.148804	1082130944.0
343.151306	8652881.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117447
PEPMASS=342.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=SULPIRIDE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117447
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117447
SCANS=2850
56.049198	15885760.0
58.064899	125399104.0
58.068501	18657040.0
65.038696	5674621.0
67.054199	9412940.0
70.065102	7051899.0
82.065697	5727162.0
82.698799	4124290.0
84.080399	183320896.0
84.0868	17581280.0
98.096001	121708200.0
103.428596	4390104.0
104.390503	4556810.0
108.044899	7125292.0
110.0961	15005300.0
112.111702	1112989056.0
112.121399	64320640.0
112.125397	41561200.0
120.744102	5384139.0
133.028305	4529959.0
134.036407	7301188.0
138.985199	6663263.0
151.039597	5488055.0
173.470993	8040566.0
184.017197	16641250.0
214.0168	552023296.0
217.003296	4958204.0
231.044403	8472825.0
231.189407	4988018.0
285.091888	7480270.0
342.148712	1821824000.0
343.150085	7814243.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117449
PEPMASS=342.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=SULPIRIDE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117449
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117449
SCANS=2851
54.986698	5155374.0
55.054199	8739791.0
56.049301	18017010.0
58.064899	114126600.0
58.068501	15414990.0
67.054001	8071076.0
74.134102	5739139.0
82.065201	7281976.0
84.080399	162232704.0
89.782204	5619190.0
98.0961	128985800.0
100.233002	5708439.0
108.044403	7512696.0
110.096703	13374360.0
112.111702	999877888.0
112.121498	54963200.0
112.125397	41288368.0
133.717697	5510154.0
134.036499	11142780.0
136.103302	5966433.0
138.985107	6951566.0
142.714096	5865767.0
173.500397	9514821.0
184.018097	12532100.0
214.016907	490726592.0
225.939301	6479521.0
297.090393	8660133.0
342.148712	1469467008.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117451
PEPMASS=342.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=SULPIRIDE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117451
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117451
SCANS=2852
52.765202	4346047.0
55.054298	4892452.0
56.0494	11914940.0
56.0522	4677628.0
58.064899	93279152.0
60.102001	5344737.0
65.038399	5254604.0
70.390099	5003601.0
70.941399	5241726.0
84.080399	111000800.0
91.925903	5036971.0
97.986801	5253703.0
98.0961	66839272.0
105.274696	6645566.0
108.044403	7979298.0
110.096703	7969457.0
112.111702	774688192.0
112.121498	43605160.0
112.125397	29339390.0
123.2127	5363720.0
138.985504	6316284.0
166.144394	5027690.0
173.497498	16592260.0
181.919998	5842640.0
184.018204	7676105.0
214.0168	353070208.0
241.7883	5642096.0
247.114807	5065310.0
273.424805	5878462.0
342.148712	1193766016.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117453
PEPMASS=342.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=SULPIRIDE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117453
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117453
SCANS=2853
51.240501	3976891.0
52.610901	3455292.0
55.568298	3721583.0
56.0495	8231259.0
56.1171	3699707.0
57.384201	3739352.0
58.064899	39270072.0
59.0467	3803705.0
60.935398	4206953.0
84.080399	42156620.0
98.0961	33281340.0
112.111801	348112192.0
112.121597	21110680.0
128.511597	3948427.0
173.473007	6204646.0
214.016907	154857792.0
342.148804	532784096.0
343.153107	8388375.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117454
PEPMASS=342.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=SULPIRIDE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117454
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117454
SCANS=2854
95.1157	27597.119141
98.096603	285779.5
108.080803	84153.132812
108.818398	33199.828125
110.0961	953532.625
110.1054	96977.03125
112.101898	2752210.0
112.111702	88431424.0
112.121498	8951104.0
112.125702	3277973.0
113.115097	76617.742188
113.274803	29891.910156
124.000099	34357.171875
127.122704	127426.898438
130.1241	57463.988281
130.444595	43402.660156
134.037598	100960.203125
199.005905	215944.703125
200.037506	939675.875
204.102798	97131.140625
214.016907	34202420.0
214.041794	1380261.0
214.052704	1056408.0
216.103699	62232.710938
225.057907	161562.203125
229.064102	647054.6875
231.043396	1486517.0
242.052399	50869.949219
243.043304	491301.59375
252.070694	94604.03125
257.098114	70355.546875
259.076111	143381.5
262.170898	511719.1875
268.064697	172869.296875
271.077911	93900.78125
280.063995	168321.296875
285.090912	15656780.0
296.096191	513176.0
297.090912	6226585.0
297.150208	184036.296875
298.075897	183916.09375
298.119507	73950.609375
299.106201	148263.203125
313.12381	101703.703125
314.122009	103530.296875
324.138489	3852280.0
325.122406	317778.90625
327.125305	185883.59375
340.133514	270526.5
342.148987	206888400.0
343.151611	4430004.0
343.225403	87212.507812
344.00351	51880.691406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117456
PEPMASS=342.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=SULPIRIDE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117456
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117456
SCANS=2855
93.604401	729063.3125
98.096603	2451553.0
107.771301	783837.0
110.096001	3875576.0
110.103798	1170821.0
112.102097	10941170.0
112.111702	341148800.0
112.121498	38095088.0
112.125999	13350500.0
152.684494	1045967.0
173.496902	4712553.0
181.856201	1048069.0
199.007599	1135613.0
200.038895	3014770.0
214.016998	121042600.0
214.052795	3795781.0
229.065704	3143885.0
231.043594	5932321.0
285.091095	54368520.0
285.128204	1529924.0
297.091309	23966220.0
324.138794	14416180.0
340.133514	2408998.0
342.1492	386399008.0
343.151703	28349820.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117458
PEPMASS=342.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=SULPIRIDE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117458
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117458
SCANS=2856
51.2934	76526.28125
55.054298	1655462.0
56.0495	3268264.0
58.065102	29202310.0
65.038597	513675.0
67.041702	91265.671875
67.050598	114454.898438
67.054199	1847032.0
68.049698	92727.453125
69.069801	1022719.0
70.065102	993119.6875
75.022903	531197.8125
77.038498	210240.203125
78.046402	254704.0
79.041702	86949.007812
79.0541	145189.90625
80.0495	126685.101562
82.065002	836998.3125
83.072998	217105.40625
84.080704	31126380.0
85.065102	118117.398438
92.0494	278776.0
93.07	94171.773438
94.065399	206534.203125
95.049004	401029.3125
96.080498	160060.796875
97.088303	286640.3125
98.096397	20104640.0
105.033401	175822.59375
106.0411	126220.398438
107.012604	159694.0
107.0364	299753.09375
107.049202	283358.3125
108.044502	844395.375
108.0802	88678.492188
109.028503	708002.5
110.006104	127902.398438
110.096497	2386818.0
111.7808	311939.5
111.790802	297672.8125
112.112	175145200.0
112.434898	253848.796875
112.445	288000.5
113.115898	199052.40625
122.059998	189635.203125
127.122597	192907.203125
130.122299	228437.40625
133.028397	587473.875
134.036499	1149419.0
135.044601	108064.398438
138.984695	400713.5
150.054794	106032.296875
151.038895	341310.09375
170.997604	195203.296875
174.022003	201969.5
184.017593	927021.375
199.005096	190259.40625
200.0383	148073.296875
202.078506	856.919983
214.017105	31375910.0
214.871002	90257.671875
217.004395	145389.296875
231.044098	198994.296875
342.148804	24420890.0
348.346588	98676.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117460
PEPMASS=342.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=SULPIRIDE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117460
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117460
SCANS=2857
55.054199	1776158.0
56.0495	3486934.0
57.069901	138350.796875
58.065102	28175200.0
65.038498	539147.875
67.054199	1558417.0
67.528297	71998.578125
68.049599	159141.59375
69.069801	944675.5
70.065002	1052135.0
71.072701	76085.59375
75.022903	587437.8125
77.038597	267638.59375
78.046402	269363.90625
79.041702	133427.203125
79.054298	172919.59375
82.065102	905109.375
83.073097	209058.40625
84.080704	30990720.0
92.049896	168697.296875
94.065399	175334.5
95.049004	529224.8125
96.080704	304731.0
97.0886	168133.796875
98.096397	18672680.0
105.033401	240020.796875
106.041397	291927.6875
107.012604	149181.40625
107.036499	254115.59375
107.049202	368438.0
108.044403	950923.125
109.028503	678972.625
110.096497	2438645.0
111.781303	101696.796875
111.788101	114954.5
112.112	161221408.0
112.289703	115494.101562
112.436401	156648.796875
113.115402	264388.59375
120.044197	110367.796875
122.059898	206300.703125
127.122704	151276.0
130.122192	159592.296875
133.028503	541198.625
134.036499	1141659.0
138.984604	379243.59375
151.038895	393065.6875
170.998993	216204.5
173.515793	124503.203125
174.022202	187794.703125
184.017593	862607.5
186.023193	109948.898438
199.005798	89234.523438
200.039093	109080.203125
214.017303	29651820.0
217.003693	176318.5
231.0439	126767.0
262.170685	91562.257812
285.090515	138024.59375
342.148987	23602330.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117462
PEPMASS=342.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=SULPIRIDE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117462
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117462
SCANS=2858
54.105499	2141930.0
55.054001	2308499.0
56.049198	6166137.0
58.0648	42860100.0
67.054001	1667610.0
71.9869	1454349.0
84.080399	44992180.0
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98.0961	28405430.0
102.473701	1483116.0
108.043999	1828885.0
110.096397	2432568.0
112.111702	302597792.0
142.162994	1601067.0
173.516006	2703698.0
184.016907	1809535.0
214.016998	49866260.0
255.8526	1549121.0
342.1492	42768580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117464
PEPMASS=342.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=SULPIRIDE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117464
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117464
SCANS=2859
55.0541	2707804.0
56.049301	5374811.0
58.064899	46616900.0
67.053902	3704417.0
70.064598	2109967.0
77.774696	1374386.0
84.080399	52829100.0
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108.044998	1406754.0
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112.111801	283729088.0
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134.035797	2842647.0
139.820206	1554678.0
210.690598	1788743.0
214.016998	57241060.0
342.149292	43184728.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117466
PEPMASS=342.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=SULPIRIDE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117466
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117466
SCANS=2860
55.053902	2734746.0
56.049301	5117884.0
58.064899	43583340.0
67.054001	2650371.0
69.543404	1344321.0
70.064796	1723766.0
75.275902	1428935.0
84.080399	49702960.0
98.0961	32209850.0
98.102303	2679755.0
108.044098	2491662.0
110.096199	3329236.0
112.111702	281749600.0
134.035995	2200109.0
184.017105	2426780.0
214.016907	46049640.0
235.416397	1538803.0
266.157501	1577756.0
301.551514	1559388.0
304.712311	1543402.0
323.700592	1706657.0
342.14859	39467120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117467
PEPMASS=342.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=SULPIRIDE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117467
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117467
SCANS=2861
94.178001	773927.0
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101.618301	1098214.0
110.096603	1499163.0
110.2687	886556.875
111.950203	1229628.0
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112.263	925414.125
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119.205299	922089.5
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152.091599	1340176.0
173.498505	1258275.0
214.016907	41615460.0
231.042801	2900341.0
284.229614	1610379.0
285.09079	25016170.0
297.090607	8233639.0
324.138092	5533767.0
326.473602	1399674.0
340.134705	2145836.0
341.332001	2352980.0
342.148804	186198592.0
342.993896	2878929.0
343.15329	2666123.0
350.351715	1713172.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117469
PEPMASS=342.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=SULPIRIDE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117469
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117469
SCANS=2862
91.117203	36426.589844
98.096298	397330.1875
98.539902	38986.988281
99.4189	32811.539062
101.724403	41151.429688
110.096001	705684.125
111.9189	52587.71875
111.946701	135566.0
111.957703	1556834.0
112.111603	58278368.0
112.261597	243249.59375
112.271103	1411392.0
112.287102	59581.871094
112.434502	47099.820312
127.367599	50981.269531
142.914993	62010.050781
154.355896	52841.769531
167.981003	55511.25
182.559204	53721.921875
199.0065	129468.398438
200.037796	442020.3125
213.610794	379441.09375
214.0168	19779590.0
214.412994	142399.296875
214.437698	314960.5
229.064407	319615.59375
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243.0439	229171.59375
262.141907	80496.84375
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280.064087	92648.71875
284.46521	133521.296875
285.090698	7049980.0
285.7034	83243.976562
285.732513	80598.210938
296.096191	259006.90625
297.090607	3002413.0
299.102692	109454.601562
314.119293	67564.15625
324.138092	1897472.0
325.121613	176379.90625
327.124115	87352.023438
340.133789	283441.59375
340.435303	109520.398438
340.498291	117441.5
341.269806	357470.09375
341.328613	3067542.0
341.497986	83956.773438
341.549103	81479.632812
342.148712	213676400.0
342.848785	102682.703125
342.88681	90836.710938
342.947906	720674.5
342.999695	2546857.0
343.077911	130040.898438
343.151306	2609957.0
343.792389	96839.84375
343.875488	98303.992188
343.924591	136962.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117471
PEPMASS=342.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=SULPIRIDE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117471
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117471
SCANS=2863
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117473
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117473
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117473
SCANS=2864
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350.887695	1598539.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117475
PEPMASS=342.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117475
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117475
SCANS=2865
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343.152008	2752608.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117477
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117477
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117477
SCANS=2866
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117479
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117479
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117479
SCANS=2867
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117480
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CHARGE=1
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COLLISION_ENERGY=N/A
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PI=PI
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SPECTRUMID=CCMSLIB00006117480
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117480
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117482
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006117482
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117482
SCANS=2869
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343.19101	36282100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117484
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=prednisolone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117484
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117484
SCANS=2870
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326.186707	876159.125
343.191101	39958088.0
344.196014	1025140.0
361.202393	2040319.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117486
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=prednisolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
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INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117486
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117486
SCANS=2871
94.141098	335321.3125
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134.453094	549777.875
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325.182007	105347104.0
326.185211	2032193.0
343.192993	268648896.0
344.196503	7651848.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117488
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=prednisolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
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INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117488
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117488
SCANS=2872
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344.194885	7224458.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117490
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=prednisolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
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INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117490
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117490
SCANS=2873
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344.116211	898655.625
344.194702	3281744.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117492
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=prednisolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117492
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117492
SCANS=2874
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343.191406	211406704.0
343.266815	5412109.0
344.195312	3344340.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117493
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=prednisolone - 30.0 eV [M+H]+
PI=PI
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SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
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SPECTRUMID=CCMSLIB00006117493
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117493
SCANS=2875
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344.195099	3686959.0
END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117495
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117495
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117497
PEPMASS=361.201
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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SPECTRUMID=CCMSLIB00006117497
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117499
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00006117499
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117501
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=prednisolone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117501
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117501
SCANS=2879
67.053902	258198.40625
69.069702	157085.703125
79.053902	439328.90625
79.068001	91653.226562
81.069603	426749.8125
83.048698	130343.101562
91.053902	820890.625
93.069603	805051.0
95.048798	197366.796875
95.0849	462311.40625
97.0644	286485.5
99.044197	104577.398438
101.059402	120355.296875
103.485199	109799.5
105.069702	705736.625
107.085403	729188.375
109.064796	260356.5
109.100998	284501.8125
111.080597	150248.90625
117.069702	379479.40625
119.085297	869780.125
120.092796	155695.296875
121.064499	3774587.0
121.101402	118834.898438
123.079803	166576.40625
125.0597	167620.203125
129.069504	192722.796875
131.085495	511657.09375
131.1521	129488.898438
133.064804	343363.09375
133.100693	343356.90625
135.080093	1401938.0
137.095505	149258.09375
139.074799	275347.8125
141.069305	118469.796875
142.076904	134353.40625
143.085098	362147.3125
145.064301	544701.375
145.100906	543491.875
146.847702	125981.398438
147.080093	8316950.0
149.096298	285881.1875
151.075195	152479.59375
155.085495	242577.796875
158.072403	326383.09375
159.080307	834872.875
161.095993	734555.5
163.074997	448914.3125
163.110992	131898.796875
165.090607	185658.90625
170.074707	136431.09375
171.0802	3087241.0
173.095795	2591470.0
185.095795	374567.8125
187.111404	260870.59375
193.099503	124209.101562
195.079498	124716.203125
197.095993	466292.1875
199.111801	466765.3125
208.087906	144980.296875
209.096298	353866.6875
211.112396	283561.3125
213.091507	119133.203125
213.126999	145434.0
221.096207	198416.703125
222.106094	121742.296875
223.111496	935240.375
225.127197	306746.3125
235.111801	188959.59375
237.126999	439069.3125
239.143707	220868.90625
242.605896	102415.5
249.128006	246447.203125
251.142502	357376.5
265.1586	430508.1875
266.166504	197155.703125
267.176605	170474.09375
273.131104	118091.898438
279.174408	320503.1875
289.159393	384626.59375
307.168396	395522.59375
325.178101	279133.59375
343.191406	496185.90625
355.490601	108407.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117503
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=prednisolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117503
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117503
SCANS=2880
114.887703	95826.53125
120.292801	70982.6875
128.492706	67917.132812
130.190704	70928.023438
147.080307	1254418.0
161.095306	146215.90625
171.080399	152078.59375
173.0961	264251.40625
179.651001	92248.4375
197.095795	246535.796875
199.111404	200949.0
211.110992	152272.796875
223.111893	324206.59375
235.113297	129577.203125
237.125595	145382.203125
239.144104	120117.101562
248.326202	87678.726562
249.126694	175554.59375
263.143402	324271.40625
265.159302	1272380.0
267.175293	259109.0
277.160187	254793.796875
279.138092	572804.125
279.174988	2611277.0
281.154602	359095.5
283.170502	550338.3125
289.159393	1792963.0
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297.185913	687754.6875
307.170105	8719657.0
313.182404	207070.203125
315.192596	132087.40625
325.139893	150958.40625
325.180603	12632340.0
343.191406	32231330.0
344.193787	217987.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117505
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=prednisolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117505
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117505
SCANS=2881
104.133301	66887.65625
112.423203	83846.757812
147.0802	943073.1875
166.8815	121986.101562
171.0811	140329.0
173.095993	234346.09375
180.658997	117244.203125
193.886993	134155.796875
197.096893	256573.90625
199.110992	246709.296875
207.339096	152738.296875
223.111603	308307.8125
263.143188	208365.296875
265.15921	898403.375
267.1745	131741.40625
277.157501	200280.40625
279.14151	269684.40625
279.174896	2035968.0
281.155701	217534.796875
283.170013	505199.3125
289.158997	1526161.0
295.170105	410436.1875
297.185486	716861.3125
303.299194	143683.40625
307.169891	7136013.0
325.180695	9798057.0
343.191406	25710450.0
344.193787	194421.296875
362.556091	155689.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117506
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=prednisolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117506
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117506
SCANS=2882
97.858498	48413.75
110.122498	59702.859375
116.127701	74006.65625
122.153999	73105.84375
123.130203	70445.273438
138.786606	89622.523438
147.067703	180027.296875
147.080399	2197404.0
160.8629	79014.40625
161.0961	300331.8125
165.091599	98998.148438
171.080704	185575.296875
173.081497	79784.578125
173.095993	493001.0
187.111099	102286.203125
197.096405	437487.40625
199.111496	460982.0
211.111893	203760.90625
223.111694	489351.90625
225.127701	150289.90625
235.111404	163900.0
237.127197	288894.0
239.144302	188849.0
244.861603	90274.59375
249.127106	275714.0
263.143799	564459.375
265.126892	118444.101562
265.158691	2131169.0
267.174988	320576.5
277.159088	574409.0
279.138214	1033152.0
279.174591	4509853.0
281.153809	554468.5
283.169312	779734.125
289.159088	3346423.0
295.1698	1040638.0
297.151001	117235.703125
297.185089	1378067.0
307.169403	14750630.0
307.863312	121622.5
308.172607	136983.296875
313.179901	166063.203125
315.192902	169755.203125
324.408386	157083.796875
325.180115	20031910.0
326.183014	189133.5
342.31131	107078.5
342.35379	337734.90625
342.415009	165689.5
343.190796	52467660.0
343.945496	100079.296875
344.006287	321788.0
344.051697	223192.296875
344.194	368801.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117508
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=prednisolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117508
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117508
SCANS=2883
113.687401	139792.703125
125.510399	141053.203125
129.169495	134868.796875
134.8526	136549.296875
147.080399	1751038.0
147.391403	146924.296875
168.039093	140515.203125
168.980896	134005.796875
173.096497	336014.1875
197.096802	266619.59375
199.112	240357.296875
223.110901	359391.5
239.177307	171152.0
263.144012	318679.5
265.158997	1326072.0
277.157501	338846.09375
279.138397	584308.375
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281.153107	329602.09375
283.169006	395655.3125
289.15921	2106209.0
295.1698	635389.875
297.185303	847328.3125
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315.196411	235473.5
325.179993	13907560.0
343.190796	36699020.0
344.198303	355054.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117510
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=prednisolone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117510
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117510
SCANS=2884
101.386002	4898.02002
107.086403	5373.040039
107.108597	5210.609863
143.806396	7998.459961
145.102203	6422.52002
147.080399	81380.859375
161.096207	12137.990234
165.092499	6883.5
171.079193	11035.259766
173.095901	30576.960938
197.096298	28545.310547
199.112106	15912.44043
211.112305	17537.339844
223.112	22305.669922
237.1259	11939.25
239.143799	11086.139648
249.128494	8884.719727
263.143707	24663.019531
265.158997	91253.898438
267.174713	21541.550781
277.157715	32430.570312
279.138611	39228.691406
279.174713	217071.203125
281.153412	38391.128906
282.723694	8571.490234
283.169586	35990.191406
289.159088	176525.0
295.170013	46715.890625
297.184906	71902.820312
303.60849	9882.980469
307.169708	774120.8125
307.893707	11938.179688
313.181	12480.780273
315.192902	8816.509766
325.180511	1048439.0
342.365814	23052.130859
343.191193	2656824.0
343.937012	9533.389648
344.042908	13174.400391
344.148285	9022.410156
344.194885	32014.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117512
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117512
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117512
SCANS=2885
51.0233	19254.050781
53.002499	14339.94043
53.038502	124464.5
55.0541	114723.296875
57.987499	44111.21875
58.9949	415864.5
58.998699	46053.609375
63.023201	15675.950195
65.038803	27513.259766
67.041801	13870.879883
67.054001	49896.339844
67.0578	14421.980469
68.012901	556458.1875
68.017502	56068.230469
68.049301	303094.8125
68.053802	35853.949219
68.979599	21636.890625
68.983597	13200.740234
69.044601	62298.050781
70.028603	337692.8125
70.033401	35571.210938
70.060097	148382.90625
70.065002	4867350.0
70.069801	542467.875
70.071899	181212.0
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71.990601	12660.070312
72.080597	140124.09375
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75.026001	18861.820312
77.038902	38665.609375
77.055496	12609.099609
78.046997	21294.380859
79.0541	222099.703125
80.0495	30690.960938
81.033401	46917.050781
81.057404	25869.669922
82.028702	13857.790039
82.064903	265722.09375
84.080597	155339.296875
85.011002	22934.830078
85.0401	23550.5
86.005699	4274905.0
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86.015099	157080.5
86.990303	29876.490234
87.0261	404728.8125
88.027397	13517.44043
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91.0541	214469.5
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95.0728	21564.990234
96.008003	90539.5625
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96.052002	74256.0625
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98.059799	121991.203125
99.0261	15151.209961
99.0439	263255.8125
100.075302	20998.619141
102.000603	74878.476562
103.054398	29025.330078
105.033401	75140.0
105.0411	18797.169922
105.045898	25701.080078
106.041298	133788.5
106.065002	1375800.0
106.074097	82549.757812
106.077904	38288.621094
107.049004	2092526.0
107.058098	133947.703125
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111.026802	24602.529297
111.091599	75090.007812
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116.0494	190814.703125
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117.034401	29074.050781
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118.0653	23848.050781
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120.044403	84605.679688
120.056801	108787.398438
120.080399	16630.400391
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123.0438	53372.378906
123.055199	34018.429688
124.039902	33437.789062
124.0765	29140.119141
125.006401	23057.880859
125.071999	25159.939453
126.037201	146073.296875
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128.052704	101203.101562
128.070496	223206.90625
129.012299	26988.720703
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117514
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
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INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117514
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117514
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117516
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
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INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117516
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117516
SCANS=2887
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212.074799	47863.300781
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216.012497	62837.75
216.1017	682436.8125
220.096893	123241.601562
222.045593	258973.203125
227.048096	220624.703125
228.032898	114181.5
232.079498	72668.492188
234.021698	2682190.0
235.025696	55063.710938
237.033798	81252.226562
247.091095	64684.511719
248.074295	51583.761719
249.106201	112387.101562
252.032806	118436.0
255.043304	697433.8125
260.074402	58788.839844
275.084808	655665.875
277.1008	566947.625
280.065094	89121.0
293.096588	61709.621094
303.080414	435700.09375
305.095703	1267599.0
321.090515	1833649.0
331.074707	279844.90625
349.08551	7267754.0
350.088409	177460.90625
366.113007	46358.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117518
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117518
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117518
SCANS=2888
56.269798	723379.125
58.994801	992860.0
68.012802	1268324.0
68.049301	684139.625
70.028999	735446.6875
70.064796	9278116.0
86.0056	9737632.0
87.026199	1034845.0
95.049004	924108.8125
96.043999	2157699.0
106.064697	3291480.0
107.048798	5434348.0
114.000397	120367904.0
114.0103	6930845.0
114.014503	4321209.0
114.036903	8896330.0
114.055397	956698.5
118.328499	793144.6875
119.049599	1139133.0
122.060303	1928759.0
133.052597	854159.625
134.036407	1393387.0
134.059799	36256600.0
134.072006	1325476.0
137.005402	8019031.0
137.070602	4437110.0
137.297501	695580.5
139.021698	1828121.0
142.050003	1164874.0
144.056107	1189848.0
160.042496	13598750.0
162.054794	3975956.0
163.020798	2569023.0
165.065796	6139172.0
167.080093	991665.0
173.473495	1375979.0
178.032196	3514361.0
180.047501	7306585.0
183.075394	802379.8125
190.049896	4281092.0
193.061096	2045990.0
206.027603	1090133.0
208.042603	38598288.0
209.045898	1318449.0
211.071304	9021512.0
215.048706	1461637.0
216.102905	1450632.0
234.021896	5130933.0
255.043198	2265753.0
275.086609	1220402.0
277.101196	1484112.0
305.095093	1949832.0
321.090302	3621738.0
349.085907	17084230.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117520
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117520
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117520
SCANS=2889
51.631001	492421.3125
58.6968	602334.3125
68.0131	542110.125
70.064796	3987806.0
74.328598	527533.1875
84.919502	596773.375
86.005699	4295122.0
96.044701	1298042.0
106.064903	1667590.0
106.222603	556194.3125
107.048599	2621699.0
114.000504	60530980.0
114.0103	3373921.0
114.014702	2016132.0
114.036797	4116959.0
114.054901	725497.3125
114.800102	601606.8125
122.059898	1849956.0
123.303703	619134.625
134.059799	18743790.0
134.072296	868156.625
137.005402	4486540.0
137.071106	2037762.0
139.021606	1283297.0
146.060806	633895.625
160.042694	6899216.0
162.054901	2322409.0
163.021194	1582921.0
165.065506	2850359.0
178.031906	1775293.0
180.047501	3828427.0
190.049698	2251045.0
193.061295	1620828.0
206.028	1171092.0
208.042603	19520040.0
211.071106	3514567.0
216.102295	821849.6875
234.021194	2321861.0
234.797302	579192.375
255.044403	816725.875
257.449585	527033.6875
303.082611	774559.625
305.09671	1399990.0
321.090088	2048091.0
349.047607	717259.625
349.08609	8719167.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117522
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117522
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117522
SCANS=2890
99.046097	25089.310547
107.051003	35013.261719
109.079903	24319.179688
114.0009	1335388.0
114.010498	95297.703125
114.036903	388659.8125
129.595596	32238.769531
133.031601	136991.09375
134.027405	59086.070312
134.039597	242612.5
134.062805	173114.203125
137.008698	130330.101562
139.024307	108140.703125
142.0327	40335.050781
160.042496	7712068.0
160.058807	452060.1875
160.065796	254148.59375
162.057602	73409.90625
164.198807	82458.679688
180.049194	120566.703125
190.050293	432668.40625
193.060104	69056.257812
207.039001	158006.90625
208.042694	11803490.0
208.067093	430278.5
208.076996	327187.59375
209.044998	46992.929688
211.071594	652758.125
215.0504	53764.390625
216.100998	93963.140625
228.032394	58072.46875
234.022202	625859.1875
255.044098	291550.6875
277.100189	290632.09375
303.079895	69648.25
305.096313	1580683.0
306.083893	45861.101562
321.091095	555010.0
331.075897	345704.90625
347.191986	148606.796875
349.086212	228163008.0
350.088806	2819460.0
350.997009	116907.296875
366.111908	301056.90625
367.115997	1749412.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117524
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117524
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117524
SCANS=2891
114.001602	354462.40625
114.037102	195251.203125
126.778297	33931.050781
133.031403	54936.191406
134.039795	136028.5
134.062195	80816.960938
137.008606	61487.148438
139.023804	74942.859375
147.901199	37369.238281
160.042603	4388620.0
160.058899	262192.90625
160.065994	141696.40625
161.046707	62831.550781
168.672501	35022.449219
190.0504	260400.703125
207.037994	107223.601562
208.042801	3957540.0
208.067001	155780.296875
209.046402	103454.203125
211.071503	191758.40625
234.021606	148552.40625
255.046097	59966.839844
277.100586	93912.40625
305.096802	419391.59375
321.090698	144581.703125
331.075287	116241.796875
347.190796	66344.96875
349.086395	132496304.0
350.089203	2441338.0
350.997986	56575.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117526
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117526
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117526
SCANS=2892
119.976898	234118.203125
133.032104	255067.0
146.178101	246409.0
146.193405	409249.09375
146.225098	326975.6875
146.242599	299440.09375
160.042603	2021973.0
173.474304	1566226.0
203.228195	307391.8125
208.044098	532761.8125
349.086395	60138880.0
350.089996	1650022.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117527
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117527
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117527
SCANS=2893
58.7089	35207.398438
58.994999	68339.09375
68.012901	129481.703125
68.049599	76535.09375
70.064903	1092070.0
82.0644	51494.429688
86.005699	922525.0
87.0261	98019.203125
93.663902	29491.710938
94.064796	106281.398438
95.048897	39335.148438
96.043999	204840.90625
96.0504	56288.628906
99.0439	55419.441406
106.040901	43304.050781
106.065002	268641.3125
107.048897	389780.6875
109.076698	35655.761719
110.060097	54124.160156
113.320396	38678.480469
113.5896	34724.710938
114.000504	11386280.0
114.036903	852233.625
116.070198	41423.300781
119.049004	114704.5
122.059799	287058.40625
128.070801	40254.199219
133.028198	107526.601562
133.052094	83471.28125
134.036194	186275.59375
134.059799	3044421.0
137.005402	622645.625
137.070602	335399.5
139.021301	108376.203125
139.087097	37232.96875
142.031799	39299.039062
144.055298	68375.148438
146.060104	81131.140625
148.073807	34477.949219
151.021194	67826.5
160.042603	854686.875
162.054901	344357.6875
163.020706	188239.09375
165.065796	396079.09375
167.081299	62891.5
173.516693	62803.75
178.032196	238100.703125
180.047806	477658.90625
183.076599	47215.140625
190.050095	233864.59375
191.018799	33929.25
193.060394	117874.0
197.087204	43906.699219
206.026505	60826.570312
208.042999	874663.8125
211.071594	355547.3125
216.100906	41500.070312
234.021606	116149.703125
321.0896	43865.578125
349.084991	43243.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117529
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117529
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117529
SCANS=2894
50.909401	25422.320312
53.038399	37160.210938
58.994999	74460.703125
68.012901	79096.421875
68.049103	48098.75
70.028603	52263.78125
70.064796	1016293.0
71.048897	57384.769531
72.080399	28861.169922
74.598602	28259.400391
76.932701	31166.900391
79.053902	52277.851562
82.065002	58992.320312
86.0056	736114.625
87.0261	55816.25
94.064796	84747.5
95.048897	38487.980469
96.043999	232177.296875
99.0439	52951.199219
106.064903	193008.40625
107.048798	395454.3125
109.075897	32305.720703
110.060097	42364.0
114.000397	11828220.0
114.036797	707345.3125
114.054497	91362.6875
116.049004	34063.289062
116.070297	63196.25
119.048897	64051.449219
120.057098	36183.28125
122.0597	250352.203125
126.036903	38479.589844
128.052399	32991.0
128.070099	42905.839844
133.028198	95537.976562
133.052505	84487.492188
134.035904	99483.09375
134.059799	2657846.0
135.044006	56699.53125
137.005295	552822.3125
137.070694	307164.09375
139.020706	169297.203125
139.085999	33565.46875
142.0495	94387.148438
144.055603	42202.859375
146.059799	86733.921875
148.074905	33885.851562
151.020294	51306.828125
160.042603	953555.875
162.054901	311854.0
163.021194	124580.601562
165.065598	448329.3125
167.080902	45949.109375
178.032104	213546.5
180.047699	372408.3125
183.076004	35264.328125
185.091995	38561.660156
190.050003	245312.296875
192.129807	30531.630859
193.061295	102751.703125
196.458405	34280.78125
206.0289	61518.121094
208.042801	1038602.0
208.065308	52966.761719
211.052094	44719.03125
211.071304	400880.0
216.101303	59097.511719
234.022202	154077.0
255.043503	29462.890625
277.102295	44485.910156
321.091003	68218.53125
349.084106	55551.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117531
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117531
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117531
SCANS=2895
53.0387	24144.789062
58.994701	67376.992188
67.699799	23268.880859
68.012802	96958.632812
70.028397	55640.839844
70.061096	55829.78125
70.064796	902866.8125
71.048897	53361.910156
79.053802	32220.679688
82.064697	31364.890625
84.590698	35606.589844
86.0056	703692.1875
87.026001	53421.699219
94.064796	56780.449219
96.043999	182166.203125
106.064697	192875.5
107.048798	363639.0
109.075699	37294.738281
110.060204	50225.238281
113.034302	34323.058594
113.835197	28730.609375
114.000397	9226572.0
114.036697	643766.125
114.054703	68254.3125
116.071098	29973.5
119.049004	103839.796875
122.059799	212152.90625
128.070297	36516.71875
132.044693	36415.839844
133.027893	89608.882812
133.051804	84747.710938
134.035797	128258.703125
134.059692	2256843.0
137.005203	512386.40625
137.070496	243706.0
139.020798	107697.296875
139.085907	49394.019531
142.0495	50387.050781
144.054993	31880.039062
146.059799	56806.101562
148.075699	46866.808594
151.019608	34202.660156
160.042404	704809.875
162.054703	220325.59375
163.020798	127361.703125
165.065598	332999.3125
167.081696	60362.738281
178.031998	197146.203125
180.047302	382336.90625
190.049393	178188.59375
193.060593	112971.703125
194.027802	38138.109375
206.028198	51800.609375
208.042496	780721.375
211.070999	217368.5
215.047394	41582.960938
234.021896	128006.5
255.041306	34348.609375
285.075989	28785.070312
321.0896	35259.050781
349.085205	44489.488281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117533
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117533
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117533
SCANS=2896
58.994801	61935.648438
68.0131	73381.289062
68.0494	56408.949219
70.028503	34224.199219
70.064796	906263.8125
71.048798	43596.910156
79.054199	32274.640625
85.4814	27771.080078
86.0056	538249.125
87.026199	35845.011719
91.053596	33657.871094
94.064796	79925.25
95.0485	38794.898438
96.044098	196899.703125
106.065002	173278.40625
107.049004	228269.203125
109.0756	42904.070312
110.059601	50043.320312
114.000504	9239471.0
114.036797	653139.8125
116.069901	41439.0
119.049599	53840.921875
122.059799	229799.90625
123.1661	30750.300781
128.071198	37375.011719
133.028793	65752.0625
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134.036102	110886.296875
134.059799	2175959.0
137.005295	465016.5
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139.020996	127590.796875
139.086197	50310.011719
144.055893	44952.839844
146.059998	65867.867188
153.036301	32769.828125
160.042496	738042.625
162.054901	240521.0
163.020905	102564.398438
165.065796	369043.8125
174.055695	40069.230469
178.031906	150801.796875
180.047501	330917.09375
190.049805	163906.296875
191.015594	36576.839844
193.061203	116119.101562
208.042801	742883.375
211.071396	280392.09375
220.577393	37873.121094
234.021698	114790.101562
305.1008	37070.839844
321.095398	31378.029297
349.0849	60306.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117535
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117535
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117535
SCANS=2897
54.284801	28291.839844
58.994801	40648.488281
68.012703	105676.5
68.049103	57275.5
70.028603	79196.84375
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82.064796	44016.179688
84.080597	34325.730469
85.379898	31480.429688
86.000603	42502.648438
86.005699	651858.875
87.0261	73401.96875
91.0541	56435.421875
94.064903	69836.773438
95.048798	44576.980469
96.044098	195371.796875
99.044098	42657.980469
106.064903	226093.296875
107.048897	374473.09375
107.740799	29432.189453
113.034698	37336.929688
114.000504	8467575.0
114.036797	650479.125
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116.07	49160.949219
119.048599	94096.992188
122.059799	233198.203125
133.028503	57946.230469
133.051697	74843.40625
134.036194	104368.5
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137.070908	228471.40625
139.021103	110098.898438
142.050003	47790.109375
144.055603	49497.910156
146.059998	72579.65625
153.037003	48725.96875
160.042496	595647.125
162.054901	187582.09375
163.021301	151373.703125
165.065598	283953.90625
167.0811	40500.660156
173.518707	53385.011719
178.031799	184802.203125
180.047806	268373.1875
181.838394	31258.089844
190.050201	188093.90625
193.060898	83515.382812
206.026306	56633.480469
208.042801	595698.3125
211.071396	228612.796875
215.048203	32192.019531
216.102005	50404.289062
234.022507	97772.289062
321.0896	34669.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117537
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117537
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117537
SCANS=2898
115.624001	17700.529297
160.042496	671816.8125
161.966095	17704.820312
178.572906	25056.429688
190.0504	28347.859375
208.042999	244114.0
212.705597	24525.589844
305.096588	29543.339844
308.285706	24893.919922
349.086304	15179990.0
350.089905	93690.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117539
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117539
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117539
SCANS=2899
98.694199	13997.540039
99.852798	13053.980469
106.115898	18965.570312
109.068901	18933.609375
114.001701	19746.330078
114.036598	28346.140625
114.330399	19483.570312
121.274498	25559.060547
160.042603	775484.375
185.906296	25421.419922
190.049194	33551.628906
208.042801	327780.59375
250.314194	25047.669922
273.494995	25908.259766
284.760986	25034.169922
305.094788	40835.421875
334.404999	31867.529297
348.227692	90969.6875
349.085602	19669920.0
349.922791	58938.128906
350.088898	184558.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117540
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117540
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117540
SCANS=2900
104.619003	16939.089844
114.0373	20450.720703
130.9151	25772.730469
157.087204	23005.460938
157.723495	27704.310547
160.042496	695349.375
208.042999	202784.296875
223.651001	31670.570312
255.276001	28341.509766
349.086395	16767760.0
350.089203	169032.90625
370.124512	30370.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117542
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117542
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117542
SCANS=2901
98.553802	14509.820312
100.614799	16462.400391
110.0131	14906.669922
111.357201	16137.75
114.037003	17614.279297
120.988503	17318.289062
135.904404	17736.800781
160.042404	514424.0
160.705597	20369.419922
161.464706	19959.890625
166.237305	23515.0
186.591599	23539.220703
190.048599	23703.849609
208.042603	162326.203125
280.763702	31279.349609
349.08609	12885230.0
350.089691	103744.101562
358.369202	26936.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117544
PEPMASS=366.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amoxicillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117544
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117544
SCANS=2902
96.784798	10611.80957
141.459198	14165.379883
160.042603	314469.0
186.048904	15022.099609
208.042892	99774.757812
216.485504	21623.75
305.095795	25168.560547
348.231903	54918.589844
349.086212	7897079.0
349.970886	34075.761719
350.090912	44117.011719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117546
PEPMASS=724.723
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vancomycin - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)CO)O)O)(C)N)O
INCHI=InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
INCHIAUX=MYPYJXKWCTUITO-LYRMYLQWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117546
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117546
SCANS=2903
53.038601	57281.960938
53.105	26359.410156
55.017899	40626.910156
55.054001	438736.0
55.057301	60181.058594
56.049198	541207.3125
56.052799	76957.59375
56.0574	30896.769531
57.033501	64370.378906
57.057098	176149.5
57.1446	23747.720703
57.705799	26650.509766
58.064899	999438.6875
58.068501	133119.203125
59.049198	39562.429688
59.068298	36329.609375
61.0284	33572.738281
62.515499	25858.710938
65.038498	61357.328125
67.041397	172697.59375
67.0541	37266.828125
69.033203	349160.40625
70.028603	45096.148438
70.064903	130773.296875
71.048798	114676.601562
72.080399	3744963.0
72.085403	379643.1875
72.087799	156123.796875
73.0839	97176.34375
74.0597	4174661.0
74.064903	413293.3125
74.067299	162665.703125
75.063301	71686.382812
79.053902	119635.0
80.049301	80375.726562
81.033203	97670.640625
81.069603	330261.1875
82.064796	3077473.0
82.0709	286694.8125
82.073601	105865.5
83.048798	8053045.0
83.055	709789.125
83.0578	294204.1875
83.068001	126447.398438
83.085403	76371.117188
84.044098	224612.90625
84.052101	300681.8125
84.080399	197375.296875
85.028	526489.8125
85.064796	61965.050781
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91.054398	45488.878906
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95.048798	240790.703125
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96.044601	27630.259766
97.028	267340.1875
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98.096001	136985.90625
99.043701	143500.5
99.080101	127521.898438
100.075401	18397730.0
100.083504	1247318.0
100.086998	688870.5
100.111702	10233890.0
100.119797	694843.375
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101.059402	83483.59375
101.078697	543312.1875
101.115097	385987.1875
105.069901	36359.351562
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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286.070709	38069.320312
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481.039215	9327.519531
482.066711	13836.169922
676.784973	8622.269531
1045.68457	9942.370117
1129.036499	8388.44043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117553
PEPMASS=724.724
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vancomycin - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117553
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117553
SCANS=2907
306.155701	185984.09375
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549.159119	44593.308594
563.143616	104584.898438
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1042.480225	35402.609375
1148.130005	37718.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117554
PEPMASS=724.724
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vancomycin - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
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SPECTRUMID=CCMSLIB00006117554
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117554
SCANS=2908
773.778809	319467.40625
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1331.370483	505511.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117556
PEPMASS=724.722
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vancomycin - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
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SPECTRUMID=CCMSLIB00006117556
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SCANS=2909
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117558
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vancomycin - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=MYPYJXKWCTUITO-LYRMYLQWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117558
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117558
SCANS=2910
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391.109711	5006.180176
399.912506	4714.279785
413.210388	4481.120117
1146.718384	5248.359863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117559
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387.475586	3523.090088
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117561
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117563
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vancomycin - 40.0 eV [Unknown]+
PI=PI
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SPECTRUMID=CCMSLIB00006117563
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117563
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117564
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END IONS

BEGIN IONS
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)CO)O)O)(C)N)O
INCHI=InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
INCHIAUX=MYPYJXKWCTUITO-LYRMYLQWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117566
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117566
SCANS=2915
226.289703	5936.689941
241.655899	8114.560059
270.818909	7572.620117
286.802185	6713.330078
296.889587	7428.740234
306.154297	29974.330078
338.712402	7937.25
572.148376	78624.789062
572.652405	45460.230469
581.182617	7773.580078
998.517517	9297.879883
1143.288086	583857.3125
1144.291626	378817.59375
1144.593384	9828.759766
1145.263428	8478.740234
1292.311401	9820.219727
1299.250977	45310.039062
1300.245605	28706.990234
1305.340942	7824009.0
1306.343384	6036986.0
1307.336548	245499.296875
1311.690796	33408.820312
1312.688232	24010.669922
1318.560303	9069.919922
1331.356689	190421.59375
1331.990601	9805.179688
1332.359253	167367.90625
1333.329468	9156.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117568
PEPMASS=724.722
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vancomycin - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)CO)O)O)(C)N)O
INCHI=InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
INCHIAUX=MYPYJXKWCTUITO-LYRMYLQWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117568
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117568
SCANS=2916
297.046692	6966.959961
306.155792	14206.80957
348.521515	7595.220215
563.140503	10450.0
572.150208	42127.949219
572.653076	30580.960938
1143.293213	385319.1875
1144.296997	253586.296875
1261.307617	8008.5
1305.347778	4767581.0
1306.35022	3955575.0
1307.342896	156161.90625
1331.362183	112521.703125
1332.364868	104333.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117569
PEPMASS=724.723
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vancomycin - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)CO)O)O)(C)N)O
INCHI=InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
INCHIAUX=MYPYJXKWCTUITO-LYRMYLQWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117569
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117569
SCANS=2917
306.152405	3677.780029
563.151001	4605.470215
572.148499	20260.199219
572.650208	6617.529785
1143.292969	117398.5
1144.296875	69851.742188
1305.346924	1479778.0
1306.349487	1158402.0
1307.345215	47762.269531
1331.359497	44337.550781
1332.367554	33874.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117571
PEPMASS=724.722
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vancomycin - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)CO)O)O)(C)N)O
INCHI=InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
INCHIAUX=MYPYJXKWCTUITO-LYRMYLQWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117571
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117571
SCANS=2918
201.658997	3513.189941
202.059998	239.080002
239.381805	3896.350098
289.308411	3701.050049
314.276215	3437.090088
348.203308	3712.820068
395.577393	4529.209961
417.150696	5044.049805
435.90509	4904.100098
572.150208	8480.919922
572.648071	4306.140137
611.609375	4104.870117
962.700806	4139.140137
1143.294434	24982.919922
1144.301514	16286.839844
1305.349121	431142.8125
1306.35083	289518.6875
1306.709351	9046.490234
1307.344971	9863.360352
1331.358276	11899.700195
1332.371582	11389.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117573
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Urocanic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117573
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117573
SCANS=2919
51.509602	535900.875
55.371201	589308.8125
56.049599	1101358.0
66.033501	32206940.0
66.038002	5486084.0
67.041496	665547.625
68.036598	1772676.0
68.049202	9623936.0
68.053703	1270758.0
69.044403	2280280.0
93.044403	128968600.0
93.051804	13900420.0
93.055199	4430864.0
94.028702	766260.875
94.052299	2603286.0
95.060097	28033550.0
95.067703	3136371.0
97.039299	4804810.0
109.338501	607556.875
121.039299	119236200.0
121.050102	9029331.0
121.055	3950833.0
139.050003	160027696.0
139.063293	9463045.0
139.068802	5582020.0
173.496002	1235262.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117575
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Urocanic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117575
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117575
SCANS=2920
51.654099	508044.90625
54.034	589454.125
56.049301	1292993.0
60.446899	494095.09375
66.033501	31967560.0
66.038002	5429992.0
66.040199	1286020.0
67.041603	1108048.0
68.036499	1638822.0
68.049202	11348170.0
68.053802	1638021.0
69.044403	1849044.0
82.251503	507303.5
90.955704	466639.5
93.044296	145569104.0
93.051697	15913580.0
93.055199	5347986.0
94.0522	1534563.0
95.059998	36107360.0
95.067596	3624278.0
97.039299	7074757.0
103.882896	559977.8125
116.755997	477363.0
121.039299	158236400.0
121.050003	11945130.0
121.054901	5480754.0
139.049896	219536896.0
139.063293	12953830.0
139.068695	8261273.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117577
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Urocanic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117577
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117577
SCANS=2921
56.049599	1354281.0
58.479099	809564.125
66.033501	32446590.0
66.038002	5286429.0
67.041801	745901.625
68.036797	1998904.0
68.040298	765460.375
68.049202	9886185.0
68.053703	1347691.0
69.044701	1307692.0
93.044403	132901504.0
93.051804	13861960.0
93.055199	4741813.0
94.052696	1760826.0
95.060097	32025760.0
95.067703	3451165.0
97.039299	5545663.0
106.656601	713626.875
116.034798	660528.3125
121.039299	144372896.0
121.050102	10387040.0
121.054901	4989603.0
139.050003	211946304.0
139.0634	12004730.0
139.068802	7771132.0
144.046906	719939.8125
173.496399	1667843.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117579
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Urocanic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117579
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117579
SCANS=2922
56.0494	1289486.0
61.349098	747233.3125
65.162201	653936.3125
66.033501	29458890.0
66.038002	5053925.0
68.036797	1701514.0
68.049202	10376930.0
68.053802	1824022.0
69.044502	2367632.0
69.048302	1052202.0
72.156303	598494.8125
91.009598	864024.8125
93.044403	139101504.0
93.051804	15111960.0
93.055199	4951958.0
94.0522	2104853.0
94.058296	856090.3125
94.980301	761019.375
95.060097	36184648.0
95.067703	3767191.0
97.039398	6259656.0
121.039299	153281696.0
121.050102	11724050.0
121.054901	4682586.0
128.858597	617939.375
138.132401	696843.625
139.050003	199121600.0
139.0634	11621910.0
139.068802	7046644.0
178.191696	653486.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117581
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Urocanic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117581
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117581
SCANS=2923
54.939701	552825.5
56.0495	786130.625
57.278999	616822.375
58.848999	829369.375
65.665802	581680.875
66.033501	27196680.0
66.038002	4682028.0
67.041397	1004291.0
68.036903	1467046.0
68.049202	8515477.0
68.053703	1211982.0
69.044502	1891068.0
76.345001	587964.375
78.7733	673242.0
79.471603	605219.8125
84.116302	562942.625
93.044296	110386600.0
93.051804	11627140.0
93.055199	3624930.0
94.052597	1509570.0
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95.067596	2307648.0
97.039299	3700428.0
109.826897	776166.125
121.039299	110929296.0
121.050102	8615097.0
121.055	3066410.0
121.685799	729423.8125
121.774101	613016.625
129.799103	646093.875
139.049896	146106496.0
139.063293	8331483.0
139.068695	4909253.0
150.591797	596712.3125
170.221603	612555.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117582
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Urocanic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117582
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117582
SCANS=2924
66.874001	374156.5
85.584602	392086.90625
95.060097	7785662.0
95.067299	787760.625
103.0522	496432.59375
115.282898	391553.5
121.039299	68206040.0
121.050201	5340363.0
121.055	2025415.0
139.050095	1949854.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117584
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Urocanic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117584
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117584
SCANS=2925
54.690601	644294.3125
58.8978	551950.125
61.122501	628906.125
63.0299	582481.125
63.230801	551184.5
64.348198	549497.625
69.1838	625431.8125
94.369904	605118.8125
95.060097	12025750.0
95.071701	710959.8125
121.039299	100596200.0
121.050102	7173894.0
121.054901	3743168.0
126.8489	635375.5
129.755203	610905.375
139.049896	2667424.0
173.495499	1277332.0
179.630997	580085.375
194.8535	584665.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117586
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Urocanic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117586
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117586
SCANS=2926
69.696098	607669.625
74.0177	735155.6875
91.968498	671532.0
95.060097	14081710.0
95.067398	1247423.0
95.211899	636946.6875
115.050499	607649.125
121.039299	112063296.0
121.050102	8392909.0
121.054901	3663218.0
139.050095	2384027.0
156.4617	696556.8125
160.140701	673659.375
173.497696	808483.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117588
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Urocanic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117588
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117588
SCANS=2927
50.316601	816921.125
57.741299	872908.8125
68.222298	806546.125
73.505997	769913.3125
75.479103	862821.0
92.629799	825552.0
95.060097	15394730.0
95.067398	1853976.0
121.039299	118924304.0
121.050102	8873928.0
121.055	3705550.0
139.050003	3673491.0
139.251297	779451.1875
144.448395	797939.625
173.478897	1651466.0
182.969299	719222.125
197.207001	809169.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117590
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Urocanic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117590
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117590
SCANS=2928
51.822399	823655.625
82.478401	795888.375
95.060097	10542330.0
121.039299	91389696.0
121.050201	6606670.0
121.055	2689522.0
139.049606	2332074.0
156.134995	720621.6875
158.059097	703106.875
173.478104	1453460.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117592
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Urocanic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117592
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117592
SCANS=2929
55.0177	1453897.0
56.0494	3497545.0
60.284199	1431855.0
65.963997	1989113.0
66.0336	80768768.0
67.041496	2932312.0
68.036697	5178626.0
68.0457	2160487.0
68.049301	26357510.0
69.044296	5942175.0
92.928497	7562256.0
93.044403	315996896.0
93.164597	5810748.0
94.052399	4417427.0
94.940102	1771002.0
95.060097	80864656.0
95.183403	1533306.0
97.039299	12866530.0
120.8675	6282359.0
121.039398	302654688.0
121.207001	2640969.0
121.217598	4676196.0
138.838196	5048572.0
139.050003	280331200.0
139.257996	2080783.0
139.269302	4462444.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117594
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Urocanic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117594
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117594
SCANS=2930
51.403301	1382669.0
56.0494	3237243.0
56.8839	1334510.0
60.286598	1236487.0
65.963997	1857163.0
66.0336	75495288.0
66.105003	2181238.0
67.041397	2208214.0
67.595703	1415029.0
68.036598	4544229.0
68.049202	30049450.0
69.044502	6520517.0
84.086899	1185068.0
87.676804	1366568.0
92.928398	8118945.0
93.044502	333346304.0
93.164497	7680379.0
94.052399	4621356.0
94.939903	1869580.0
95.060097	80184736.0
95.183899	1755638.0
97.039398	12514950.0
113.478203	1327172.0
120.8675	6038847.0
121.039398	301252288.0
121.217499	6183070.0
138.837997	4562285.0
139.050003	242385904.0
139.269104	4428045.0
207.631393	1448438.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117595
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Urocanic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117595
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117595
SCANS=2931
58.123199	1260661.0
66.0336	61986152.0
67.041801	1730308.0
68.036499	4421576.0
68.049202	22273430.0
69.044502	4631555.0
92.8284	1832949.0
92.927299	4497141.0
93.044403	279726016.0
93.165398	3941301.0
94.052498	3408081.0
95.060097	77186416.0
97.039299	11411440.0
120.865799	5254795.0
121.039398	316650400.0
121.2192	4644651.0
124.088997	1532150.0
138.836197	4848849.0
139.050003	301334304.0
139.270096	3151836.0
153.042404	1503373.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117597
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Urocanic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117597
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117597
SCANS=2932
55.7836	1596969.0
56.049301	3238980.0
64.005501	1359280.0
65.963898	2418984.0
66.033501	65090272.0
66.105103	1789157.0
67.041298	2841383.0
68.036598	4524243.0
68.0457	1803636.0
68.049103	23834200.0
69.009102	1460749.0
69.044296	3879372.0
82.399002	1376936.0
88.143898	1373524.0
88.797203	1430898.0
92.928299	6821416.0
93.044296	286559808.0
93.164398	6896371.0
94.052101	3508680.0
94.939903	1658499.0
95.059898	67671752.0
97.039299	10938950.0
120.867104	5767154.0
121.039299	244876496.0
121.217499	4671566.0
138.532303	1422669.0
138.837601	4179192.0
139.049805	208427600.0
139.258194	1957778.0
139.269302	4251813.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117599
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Urocanic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117599
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117599
SCANS=2933
56.0494	2644496.0
65.964401	2271030.0
66.0336	64943680.0
66.104897	2357588.0
67.041496	1864328.0
68.036697	3762771.0
68.045799	1812593.0
68.049301	22995830.0
69.044403	4155475.0
76.445999	1176503.0
92.929199	5946804.0
93.044502	252680800.0
93.164001	6952716.0
94.052597	3042868.0
95.060204	61919380.0
95.183197	1626905.0
96.904404	1197670.0
97.039497	10871190.0
112.264603	1368146.0
114.344704	1234270.0
120.868301	5075904.0
121.039497	238451200.0
121.217003	6230015.0
138.839005	4658788.0
139.050095	217963696.0
139.268494	4653805.0
194.798294	1244150.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117601
PEPMASS=139.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Urocanic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117601
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117601
SCANS=2934
65.6968	1019209.0
72.822899	1180343.0
78.976501	1186382.0
95.059998	18670480.0
95.070801	1536464.0
121.039398	140134208.0
135.662201	1342104.0
139.0495	1425025.0
145.539795	1126819.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117603
PEPMASS=157.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Furandicarboxylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117603
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117603
SCANS=2935
50.304401	259802.796875
51.022701	1236949.0
53.001999	1515221.0
53.005001	581774.375
55.017601	1733261.0
66.010803	308847.3125
67.017502	7357272.0
67.022003	1129698.0
68.025597	422411.40625
68.996803	899902.1875
83.012497	896746.3125
95.012398	55260800.0
95.019997	5887577.0
95.023399	1785965.0
111.007202	1551709.0
139.002304	182170800.0
139.015594	11118200.0
139.021103	6166020.0
147.523697	250804.5
157.012894	10097630.0
157.028702	647232.0
173.477997	394089.59375
175.023407	2003129.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117604
PEPMASS=157.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Furandicarboxylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117604
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117604
SCANS=2936
51.0228	1328341.0
53.001999	1518266.0
53.005001	633332.625
54.567101	293897.1875
54.8302	302481.3125
55.0177	1671357.0
67.017601	8069374.0
67.022003	1137409.0
68.025497	430790.8125
68.996696	978447.875
72.885597	317092.40625
83.012497	1011251.0
95.012497	60626088.0
95.020103	6169882.0
95.023499	2049793.0
111.007301	1329986.0
120.100098	417050.0
139.002396	232939392.0
139.015701	13346800.0
139.021194	8021805.0
154.988998	328070.3125
157.013107	14471890.0
157.028702	771153.125
171.029999	369315.09375
175.023499	2266215.0
189.040298	676825.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117606
PEPMASS=157.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Furandicarboxylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117606
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117606
SCANS=2937
51.0228	995711.3125
51.8549	372731.90625
53.002201	817713.0
55.017601	1300252.0
67.017502	5760558.0
67.022003	1092830.0
67.149498	367095.59375
68.997002	611133.625
82.980904	333858.3125
83.012901	573422.625
86.041397	387074.6875
95.012398	44136688.0
95.019997	4574869.0
95.023399	1723987.0
97.486099	358053.0
111.007401	1183002.0
136.304794	436665.59375
139.002304	225333200.0
139.015594	13744810.0
139.021103	7720339.0
148.128906	380127.40625
157.012894	16914860.0
157.028595	995689.3125
175.023605	3094392.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117608
PEPMASS=157.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Furandicarboxylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117608
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117608
SCANS=2938
50.5826	506403.3125
51.0228	1043269.0
53.0023	767434.3125
55.017601	1049871.0
59.440399	443658.40625
67.017502	5351356.0
67.022003	915111.8125
68.997101	520035.3125
83.012703	705256.0
86.953003	380745.8125
95.012398	39764808.0
95.019997	3947951.0
95.023598	1271950.0
111.007401	1229541.0
139.002197	168810000.0
139.015503	9603900.0
139.020996	5917664.0
142.164307	351499.90625
150.442596	378053.59375
153.667099	430666.5
157.012894	11817290.0
175.023697	2166434.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117610
PEPMASS=157.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Furandicarboxylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117610
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117610
SCANS=2939
51.023102	615116.625
52.3158	270739.0
53.002201	648559.8125
55.0177	727869.3125
55.020302	373818.5
56.5942	302590.1875
66.945801	274734.6875
67.017601	3358307.0
68.997398	363015.8125
73.126404	296405.40625
78.461899	278264.59375
83.012802	428543.5
87.898102	365765.90625
95.012497	26979310.0
95.020103	3084253.0
95.023804	849391.125
111.008598	564409.8125
139.002502	110131296.0
139.015701	7325220.0
139.021393	3902277.0
157.013107	7078812.0
175.023407	1295735.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117612
PEPMASS=157.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Furandicarboxylic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117612
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117612
SCANS=2940
53.002602	111363.101562
62.417099	42580.019531
66.010498	61621.378906
94.004799	43071.921875
94.743599	50046.300781
108.750504	51629.71875
125.793404	51024.878906
139.002304	136827808.0
139.015594	8018117.0
139.021103	4809280.0
157.013	750376.625
171.028503	201447.59375
175.022995	142980.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117614
PEPMASS=157.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Furandicarboxylic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117614
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117614
SCANS=2941
58.017899	246977.59375
60.528301	276153.90625
68.211899	264676.59375
69.379997	244861.796875
76.165298	247825.59375
79.326302	241143.703125
119.238098	272136.40625
131.204895	301416.09375
139.002396	237717600.0
139.015701	14624180.0
139.021194	8192192.0
157.013107	373515.09375
171.028595	432490.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117616
PEPMASS=157.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Furandicarboxylic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117616
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117616
SCANS=2942
53.101601	418705.3125
64.119499	350735.5
81.9058	347745.5
119.502502	406406.09375
139.002396	174206896.0
139.015701	10864470.0
139.021301	6157060.0
173.499298	787767.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117618
PEPMASS=157.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Furandicarboxylic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117618
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117618
SCANS=2943
57.881001	258654.90625
139.002396	71503232.0
139.015701	4709410.0
139.021301	2299727.0
193.925797	278937.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117620
PEPMASS=157.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Furandicarboxylic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117620
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117620
SCANS=2944
55.377701	112194.101562
139.002396	26085810.0
139.015701	1515973.0
139.021194	898116.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117622
PEPMASS=176.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-acetic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117622
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117622
SCANS=2945
51.023201	503765.3125
51.842999	223736.0
57.557301	209854.296875
63.023399	309410.09375
77.038597	1051800.0
79.397003	227379.40625
82.852097	211477.5
89.0383	322586.1875
90.046402	393690.59375
90.847702	238088.796875
95.048798	7262059.0
95.056297	722490.6875
97.052498	219684.0
102.045998	1193878.0
103.053802	44569380.0
103.062401	4235281.0
103.066299	1414958.0
104.049202	1659760.0
105.044296	7038121.0
105.0532	555675.625
117.0569	2636227.0
128.049194	3013341.0
129.057495	600439.125
130.064804	366780896.0
130.076996	24217360.0
130.081894	11710720.0
131.069305	247330.59375
134.060699	282874.6875
146.059799	1741910.0
148.075897	286107.6875
162.091095	1271675.0
173.499207	646609.875
176.070496	24872840.0
176.089096	1051199.0
176.096695	677618.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117623
PEPMASS=176.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-acetic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117623
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117623
SCANS=2946
51.023399	404911.0
51.201099	328280.8125
52.018299	361890.6875
71.430603	279739.09375
77.038597	1278091.0
77.425499	352320.90625
82.261803	404060.5
90.046097	614432.875
95.048698	8222145.0
95.056198	788876.125
102.046097	1637578.0
103.053802	47513100.0
103.0625	4185295.0
103.0662	1607422.0
104.049103	1979765.0
105.044403	7658250.0
117.056999	3769447.0
128.049194	2897568.0
129.057602	683160.3125
129.634293	353214.1875
130.064804	449775808.0
130.076996	28626510.0
130.081894	14071120.0
131.070908	292727.5
146.059494	1699665.0
148.076797	381012.90625
162.091003	1466625.0
173.477005	702412.0
176.070496	27956630.0
176.089294	988287.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117624
PEPMASS=176.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-acetic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117624
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117624
SCANS=2947
67.749802	551709.125
77.038803	1220041.0
95.048798	10909680.0
95.056297	1061619.0
102.046898	1055383.0
103.053902	56374192.0
103.0625	5041041.0
103.066498	1879762.0
103.964104	633916.0
104.049301	2366383.0
104.0569	807117.8125
105.044403	8173436.0
111.722099	679514.6875
117.056999	3525067.0
125.399399	600461.125
128.049301	3852957.0
129.057007	815207.3125
130.064804	417912288.0
130.076996	26873070.0
130.081894	13695320.0
131.623306	597018.625
146.059998	1773340.0
162.091995	1427109.0
176.070496	29078750.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117626
PEPMASS=176.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-acetic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117626
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117626
SCANS=2948
51.023102	535093.8125
51.089802	398762.3125
60.9589	442912.40625
63.238499	463216.59375
77.038803	894499.0
95.048798	6090178.0
95.056297	880235.625
95.222801	423481.40625
102.0467	687224.6875
103.053902	36805288.0
103.062599	3704228.0
104.049202	1432326.0
104.665298	368729.1875
105.044403	6312399.0
105.053101	618231.8125
117.056999	2172647.0
128.049301	2570060.0
130.064896	296560192.0
130.076996	20295620.0
130.082001	9004397.0
146.059998	1304022.0
162.092407	1117344.0
176.070496	19262140.0
176.088699	707277.3125
197.085602	394096.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117628
PEPMASS=176.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-acetic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117628
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117628
SCANS=2949
60.857601	337874.3125
77.038902	581871.3125
95.048897	3764260.0
102.046501	669996.625
103.053902	25192650.0
103.062599	2293110.0
104.049103	845608.875
105.044502	3707982.0
117.056999	1348941.0
128.049194	1708757.0
130.064896	189380608.0
130.077103	12090040.0
130.082001	5962353.0
146.059906	647215.3125
158.192001	354152.5
162.091293	686728.375
176.070694	12624530.0
176.089401	528014.3125
192.707397	294951.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117629
PEPMASS=176.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-acetic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117629
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117629
SCANS=2950
51.786098	309161.6875
61.088402	278588.5
73.743599	298509.90625
77.039299	343712.8125
87.434303	332028.6875
94.8536	391014.90625
129.057999	426694.3125
130.064804	389008800.0
130.076996	25180650.0
130.082001	12006560.0
131.069107	467594.90625
136.598907	337053.09375
158.060303	354133.8125
162.091095	648424.875
169.781097	303116.0
176.070496	8641283.0
194.034393	324686.3125
204.177597	307960.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117631
PEPMASS=176.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-acetic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117631
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117631
SCANS=2951
62.239201	476587.0
68.105598	591934.3125
77.038902	749485.875
130.064896	202010000.0
130.077103	13567160.0
130.082108	6782296.0
176.070694	4613239.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117632
PEPMASS=176.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-acetic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117632
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117632
SCANS=2952
51.649899	231395.09375
56.734699	290944.8125
70.777	340844.09375
80.304703	356718.40625
116.740097	300171.40625
116.7491	278091.1875
130.064896	63984192.0
130.077103	4176889.0
130.082108	2176548.0
173.498093	647462.1875
176.070404	984906.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117634
PEPMASS=176.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-acetic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117634
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117634
SCANS=2953
58.556099	8441.44043
64.045799	9336.900391
74.4487	8301.679688
82.638	7984.669922
98.196899	8134.910156
109.386299	8101.169922
130.064804	6973632.0
130.076996	445258.3125
130.082001	229340.703125
148.075394	87360.976562
148.113007	9815.509766
158.059998	23145.509766
161.047607	11942.820312
173.477798	21568.130859
176.070602	124639.296875
187.275696	8719.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117635
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117635
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117635
SCANS=2954
55.028801	1536822.0
60.051601	7610024.0
60.055302	204695904.0
60.0592	37932728.0
60.0611	7547148.0
60.469398	585780.8125
60.837799	488164.59375
61.0396	1121044.0
61.042702	613117.0
61.978901	4541541.0
63.994499	15134000.0
63.998699	2572722.0
68.286003	584627.6875
69.993202	511729.1875
70.409798	562427.3125
73.979103	1136073.0
78.377701	601678.0
80.024399	792614.375
81.706497	585509.8125
85.994202	503870.8125
86.0345	11061640.0
86.041	1291501.0
88.9897	13486090.0
88.996597	1412456.0
91.005402	1897452.0
100.9897	12751290.0
107.035202	1016912.0
107.447197	552941.875
107.736	552846.875
108.042702	26723720.0
108.051903	2149006.0
116.000603	210208304.0
116.010803	15839920.0
116.015099	6773185.0
125.046097	1220721.0
134.420105	563414.0
143.011597	13976590.0
145.027603	1278583.0
161.022202	138194592.0
161.038895	6557224.0
161.045898	4134862.0
170.023407	860394.5
171.006607	97229392.0
171.024506	4470696.0
171.031998	2732000.0
175.036499	574107.3125
188.033096	8787736.0
189.017105	284838688.0
189.037704	11981120.0
189.046997	8835612.0
191.020905	846667.625
203.033005	9271723.0
213.028503	13105470.0
230.055099	343314816.0
230.082703	12135380.0
230.095505	9895971.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117637
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117637
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117637
SCANS=2955
52.260101	2319534.0
55.028999	3739032.0
57.687	2080178.0
60.055302	337792192.0
60.0592	62623632.0
60.061199	12569430.0
61.039799	2644846.0
61.979	7649709.0
63.994598	26457910.0
63.998699	4264520.0
70.682701	2236983.0
86.034401	17849120.0
88.989799	24850650.0
91.005402	2735315.0
100.9897	20958800.0
108.042702	41430552.0
108.051697	3231240.0
116.000702	352837408.0
116.010902	27705980.0
116.015198	10765140.0
135.368896	2570696.0
143.011703	24992380.0
161.022293	242527392.0
161.039093	10912010.0
161.0457	7391128.0
171.006699	160290704.0
173.496002	6148808.0
188.033295	14656710.0
189.017197	537629376.0
189.037796	23578830.0
189.046997	15272340.0
193.921707	2805848.0
203.033005	15023640.0
213.028503	18735810.0
230.055206	593555968.0
230.082901	21448600.0
230.095398	15668650.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117639
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117639
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117639
SCANS=2956
55.029202	4352982.0
55.871101	2662010.0
60.055302	328325888.0
60.0592	59328512.0
60.0611	11654870.0
61.979099	7758397.0
62.6502	2649416.0
63.994499	23009890.0
86.034599	17162130.0
88.9897	24315650.0
91.005898	3360642.0
100.989799	18074270.0
107.520699	2797265.0
108.042702	42509192.0
116.000702	342758496.0
116.010902	25821090.0
116.015198	11887660.0
131.803696	2903227.0
143.011795	19963060.0
161.022202	236108192.0
161.038895	10223830.0
171.006607	144426592.0
188.033707	10718900.0
189.017197	508528192.0
189.037704	22433100.0
189.046906	14437690.0
203.033295	12969430.0
213.028702	24745320.0
230.055206	598263616.0
230.082794	21336690.0
230.095001	15871370.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117641
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117641
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117641
SCANS=2957
50.5942	3440808.0
58.743698	3435955.0
60.055401	315075488.0
60.059299	57854860.0
60.061199	12108320.0
61.0396	4653472.0
61.979401	5743657.0
63.994598	21990110.0
63.998798	6201108.0
78.3517	3068828.0
86.034599	15745220.0
88.989799	19381720.0
89.6558	3249455.0
91.006104	3846135.0
100.989998	18058190.0
108.042801	37767940.0
116.000801	315038400.0
116.010902	25063680.0
143.011795	23432770.0
161.0224	225563392.0
161.038895	8590827.0
171.006805	141854496.0
188.033203	12976200.0
189.017395	499358496.0
189.046997	14963040.0
203.033401	12780000.0
210.098801	3361858.0
213.028595	20916070.0
230.055405	531560288.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117643
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117643
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117643
SCANS=2958
51.506401	3248323.0
60.055302	234275296.0
60.0592	45119320.0
63.994499	19531390.0
67.4039	3153796.0
86.034698	12518950.0
88.989799	15372480.0
100.989899	14765160.0
108.042801	24976470.0
116.000702	221369696.0
116.010902	18844030.0
125.045998	3413697.0
143.011902	14596250.0
161.022293	170498000.0
161.038605	8186233.0
171.006699	102227000.0
188.033295	8601075.0
189.017197	362084512.0
189.046707	12103110.0
203.032806	11243180.0
213.028	11858790.0
230.055206	430397888.0
230.082993	16357480.0
230.095093	10897060.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117644
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117644
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117644
SCANS=2959
60.056499	90859.570312
63.995499	30108.759766
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69.007896	138590.0
74.987999	32939.449219
86.034401	6709053.0
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86.043999	241146.09375
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100.990997	214900.296875
116.001701	145850.59375
136.039597	52398.0
143.012405	66307.421875
144.021606	39699.511719
145.0271	2001363.0
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153.991501	30662.460938
161.021896	75398.65625
170.022507	842221.125
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188.033005	16179010.0
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188.0625	499952.1875
189.016907	71592432.0
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190.023605	62131.738281
191.021103	126344.5
196.002106	283492.40625
203.032806	2269742.0
213.028305	23955480.0
213.052994	912713.8125
213.064194	663309.625
230.054794	60354128.0
230.082199	2275130.0
230.095001	1727302.0
231.057098	194843.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117646
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117646
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117646
SCANS=2960
76.274002	1696095.0
86.0345	66742720.0
86.0411	7867678.0
116.002602	2589689.0
138.260193	2013497.0
145.027298	19313920.0
170.022598	10635060.0
171.006699	232550096.0
171.032196	7224009.0
173.495895	4871479.0
188.033203	155561504.0
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188.063293	4786896.0
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189.037796	32719620.0
189.046997	21846900.0
196.002502	2159362.0
203.032898	19586730.0
213.028595	250101792.0
213.064697	7612874.0
227.582397	2049155.0
230.055099	23118560.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117648
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117648
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117648
SCANS=2961
86.0345	65007168.0
86.041	7703570.0
89.6632	2927049.0
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102.914902	2795920.0
118.790604	3163129.0
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145.027206	13910200.0
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170.0233	6308284.0
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188.033203	148856608.0
189.017197	704112128.0
189.037796	31201400.0
189.046997	20951640.0
203.032806	19769660.0
207.281998	3228343.0
213.028595	227393904.0
230.054993	21000680.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117650
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117650
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117650
SCANS=2962
84.611298	2209564.0
86.0345	30115890.0
145.027405	12094070.0
170.023193	4761506.0
171.006699	99217552.0
188.033203	72191888.0
189.017303	357675488.0
189.037994	16423400.0
189.046799	10222260.0
203.033096	9022327.0
213.028702	112355904.0
230.055603	8797765.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117652
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117652
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117652
SCANS=2963
66.089798	1166018.0
69.7267	1113138.0
86.034599	8678154.0
101.787399	1175423.0
107.494202	1054895.0
145.027802	1718875.0
171.006805	27308360.0
188.033401	19664850.0
189.017303	89325352.0
203.0336	2687931.0
213.028702	27619600.0
230.055893	2214797.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117654
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117654
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117654
SCANS=2964
59.992001	1850624.0
59.9949	2248384.0
59.999802	1199049.0
60.0555	209960000.0
60.109501	1505471.0
60.114601	1007625.0
60.117699	2822838.0
61.0397	1343518.0
61.979099	2678400.0
63.994801	14054710.0
64.713898	999556.6875
72.223099	1034999.0
77.490402	1009592.0
83.935501	939067.3125
86.034798	8141904.0
88.989899	9359544.0
91.005997	1530420.0
94.831398	1272959.0
100.989899	7911363.0
108.0429	15280620.0
115.838402	1053122.0
116.000702	133776304.0
125.311996	979049.3125
128.2668	937449.6875
143.011703	7489997.0
145.026505	1135590.0
153.997894	1056500.0
160.495407	1138559.0
161.022293	74496064.0
171.0065	58606872.0
171.605301	1264699.0
188.033203	3114265.0
189.016998	118539800.0
189.365906	1279610.0
206.781204	1282679.0
213.028503	2367958.0
230.054794	58435680.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117656
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117656
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117656
SCANS=2965
55.028999	2228076.0
58.545502	834862.375
59.994701	3816872.0
59.998402	1127605.0
60.0555	204737696.0
60.114498	1535131.0
60.118301	1907508.0
61.0396	1395479.0
61.979198	2114799.0
63.994701	16787920.0
73.979202	1486290.0
86.034698	7883439.0
87.808601	911028.0
88.989899	11152100.0
90.491997	920230.3125
91.005699	1355018.0
100.989899	10318150.0
108.0429	18133820.0
115.836899	1580625.0
116.000801	156360496.0
116.169998	1471958.0
143.011703	7416588.0
161.022293	73079312.0
171.006699	58372048.0
188.032806	3002903.0
189.017197	109792600.0
213.028503	2099641.0
230.055099	46880800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117658
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117658
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117658
SCANS=2966
55.028999	1320300.0
60.055599	218786000.0
61.023899	1030114.0
61.979	2575790.0
63.994801	16030540.0
86.034798	9433853.0
88.989899	9822633.0
91.005699	1517859.0
100.990097	9103444.0
102.483902	1202494.0
108.0429	17051390.0
116.000801	140363504.0
143.011795	7842480.0
161.0224	72492672.0
171.006699	61272100.0
171.023804	1529794.0
173.515396	1362036.0
188.033096	3624760.0
189.017197	122229296.0
213.028397	3152813.0
230.054901	63371872.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117660
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117660
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117660
SCANS=2967
55.029202	2796194.0
56.971401	1218762.0
60.055599	191539296.0
61.979198	3578707.0
63.994801	14579670.0
67.366699	1428893.0
69.597298	1248274.0
73.979103	1561896.0
86.034798	8626525.0
88.989998	9218576.0
94.251099	1535301.0
100.990196	6162303.0
108.042999	19567950.0
116.0009	142430208.0
143.011703	6682906.0
152.1987	1416570.0
161.022705	58778280.0
171.006897	51903820.0
180.3685	1388130.0
188.033905	2581803.0
189.017502	94449856.0
196.6595	1382422.0
213.028793	2536712.0
230.055405	53253760.0
238.983597	1286427.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117662
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117662
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117662
SCANS=2968
60.055302	148552896.0
60.060699	3710651.0
61.978901	2023945.0
63.994598	11563950.0
71.750298	1347527.0
72.626404	1359161.0
85.321404	1131198.0
86.034401	7561114.0
88.989799	7818119.0
100.9897	6675335.0
108.042801	14571460.0
116.000603	109477504.0
133.978394	1451762.0
143.011505	5577754.0
151.203796	1254500.0
161.022202	49489220.0
171.0065	41860340.0
173.518997	1656262.0
189.017105	82374952.0
213.027893	2111212.0
230.054993	42619648.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117664
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117664
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117664
SCANS=2969
59.770401	723313.875
66.7948	624611.125
66.829399	627468.375
86.034798	33315580.0
145.027405	5882991.0
163.928101	646083.375
170.022797	3036727.0
171.006805	108844096.0
188.033401	57292808.0
189.017395	240033792.0
213.028595	91163776.0
230.055405	4115271.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117666
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117666
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117666
SCANS=2970
63.454498	787182.625
69.0084	804365.1875
69.937897	910652.125
71.356697	747814.125
76.178802	977209.3125
86.034798	36089248.0
109.498497	911126.125
143.956604	798176.6875
145.027405	8129218.0
170.022507	2793662.0
171.006699	121162896.0
173.499695	1409501.0
188.033401	64123820.0
189.017303	258651392.0
213.028595	91603120.0
214.036499	931866.8125
230.055099	6677946.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117668
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117668
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117668
SCANS=2971
86.034698	46330660.0
135.6474	1193376.0
145.027405	8608083.0
170.022705	5080012.0
171.006699	155628704.0
188.033203	77553936.0
189.017303	332286784.0
213.028595	127768000.0
230.055206	6747064.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117670
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117670
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117670
SCANS=2972
86.034897	27637570.0
96.571098	1308066.0
122.8741	1091656.0
145.027405	4801751.0
170.022797	1792278.0
171.006897	85169360.0
188.033401	46007620.0
188.052704	2560534.0
188.678497	1779841.0
188.696396	1492101.0
189.017395	201528000.0
189.348297	1706857.0
213.028595	78598360.0
230.055298	3577705.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117672
PEPMASS=230.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amiloride - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117672
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117672
SCANS=2973
61.983898	918515.375
86.034897	20465840.0
133.879196	1174924.0
145.027496	5101566.0
162.246597	1068787.0
170.022995	1664873.0
171.006805	63681688.0
188.033401	33256970.0
188.678299	1331543.0
189.017303	139869296.0
189.364502	1475187.0
213.028595	52932360.0
223.810501	1161603.0
230.054398	2298416.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117674
PEPMASS=245.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=biotin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117674
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117674
SCANS=2974
53.038399	163728.40625
53.041199	95671.96875
54.033699	211824.0
54.036598	89219.023438
55.017899	97366.796875
55.054001	1536582.0
55.0574	318613.6875
55.059101	76055.296875
56.049198	373411.0
57.033501	85003.84375
57.069901	115018.796875
58.994801	600698.3125
58.998402	103254.601562
59.049099	122778.398438
59.051998	52220.828125
59.862999	55084.160156
59.990299	54705.96875
61.010399	423798.90625
61.039398	783126.875
61.043301	145875.296875
65.0383	149685.203125
65.041801	65446.640625
67.041801	84565.890625
67.053902	1564205.0
67.058403	257989.09375
68.049202	295011.0
69.044502	129712.296875
69.069504	402929.5
70.028397	290641.8125
70.9953	53940.929688
71.048897	291059.40625
73.010399	464927.8125
74.0056	633140.625
74.010696	89718.546875
76.021202	1268996.0
76.026703	188716.296875
77.038597	87683.703125
79.053902	2961519.0
79.0597	356510.40625
80.049202	464555.6875
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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SPECTRUMID=CCMSLIB00006117682
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117682
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117684
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006117684
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117684
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117685
PEPMASS=245.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117685
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117685
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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SPECTRUMID=CCMSLIB00006117687
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117689
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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SPECTRUMID=CCMSLIB00006117689
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117691
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245.095306	7073248.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117693
PEPMASS=245.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00006117693
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117693
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227.0849	69125792.0
245.095795	4243407.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117695
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117695
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117695
SCANS=2985
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226.640198	1121568.0
227.084793	78807904.0
227.542999	1063072.0
245.095703	6590593.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117696
PEPMASS=245.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=biotin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117696
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117696
SCANS=2986
72.005501	623157.625
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245.095596	8286486.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117697
PEPMASS=245.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=biotin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
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INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117697
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117697
SCANS=2987
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117699
PEPMASS=245.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=biotin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117699
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117699
SCANS=2988
69.307701	509129.8125
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245.095505	7542070.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117701
PEPMASS=245.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=biotin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117701
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117701
SCANS=2989
95.859802	618043.8125
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245.095703	6599555.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117702
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=biotin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117702
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117702
SCANS=2990
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254.3797	491837.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117704
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4,4'-Diaminodiphenyl sulfone - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117704
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117704
SCANS=2991
55.3577	1164728.0
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249.115097	5782563.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117706
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4,4'-Diaminodiphenyl sulfone - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117706
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117706
SCANS=2992
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249.113495	6887953.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117708
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4,4'-Diaminodiphenyl sulfone - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117708
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117708
SCANS=2993
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249.069595	316907904.0
249.099594	11974820.0
249.114197	8212422.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117710
PEPMASS=249.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4,4'-Diaminodiphenyl sulfone - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117710
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117710
SCANS=2994
51.867199	2774272.0
54.447399	2927281.0
65.0383	86283200.0
65.042603	16372040.0
66.046303	3108140.0
79.245399	3029952.0
80.049202	26869780.0
80.054802	6621785.0
92.049202	275438400.0
92.056396	32880710.0
92.059898	8994810.0
93.0569	65629208.0
93.064301	9228061.0
102.018501	2797232.0
106.601303	2962688.0
108.044098	321397312.0
108.053299	30867760.0
108.057701	10051930.0
110.0597	59320780.0
110.068802	5199349.0
118.8675	2715742.0
120.055298	12813350.0
145.480392	2846538.0
156.0112	342861088.0
156.026901	19702320.0
156.033707	11410930.0
249.069397	184711200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117711
PEPMASS=249.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4,4'-Diaminodiphenyl sulfone - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117711
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117711
SCANS=2995
50.368599	2248708.0
64.6147	2302228.0
65.0383	45304472.0
65.042503	7949962.0
66.046303	2117708.0
80.049202	14926760.0
82.789597	2191142.0
90.252197	1931741.0
92.049202	161527008.0
92.056396	18291140.0
93.0569	41448992.0
93.987801	2347969.0
96.414803	2312022.0
99.0662	2247906.0
108.044098	188634208.0
108.053299	15792710.0
108.057602	6766694.0
110.059799	32492070.0
120.055298	6024207.0
156.011307	233092496.0
156.0271	11626810.0
173.498505	6961346.0
249.069504	134002800.0
249.099792	4837841.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117713
PEPMASS=249.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4,4'-Diaminodiphenyl sulfone - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117713
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117713
SCANS=2996
70.112297	959568.8125
80.0494	1224848.0
92.049202	49872720.0
92.056396	4686742.0
93.057297	1419676.0
108.043999	141185696.0
108.0532	12007580.0
108.057297	4627487.0
109.061302	987359.625
110.059799	9261798.0
120.055199	2043993.0
140.016602	1639333.0
156.0112	1490550016.0
156.026901	76230000.0
156.033401	50272460.0
168.8582	1066132.0
173.500397	3284690.0
218.197906	1088253.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117715
PEPMASS=249.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4,4'-Diaminodiphenyl sulfone - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117715
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117715
SCANS=2997
92.049301	28013210.0
108.044098	90783936.0
108.053398	7704674.0
110.060303	7091591.0
146.215103	3414131.0
156.0112	929231104.0
156.026794	48992440.0
156.033493	31603650.0
174.606293	2683671.0
186.0186	3139476.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117717
PEPMASS=249.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4,4'-Diaminodiphenyl sulfone - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117717
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117717
SCANS=2998
78.432999	1995842.0
81.505402	1977568.0
92.049301	7562883.0
108.044098	20762060.0
115.160599	1840906.0
116.922401	1910360.0
156.011307	231244096.0
156.026993	10598240.0
156.033493	8401617.0
239.032394	1870115.0
254.619293	2150495.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117718
PEPMASS=249.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4,4'-Diaminodiphenyl sulfone - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117718
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117718
SCANS=2999
66.437103	605709.1875
86.611603	497117.8125
92.049599	1335044.0
108.044098	5443530.0
113.596397	579248.8125
156.011307	49868752.0
156.026993	2467042.0
156.033203	1650742.0
173.474594	1147382.0
232.394897	589643.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117720
PEPMASS=249.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4,4'-Diaminodiphenyl sulfone - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117720
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117720
SCANS=3000
53.0387	388162.1875
55.928398	238498.203125
60.228401	218739.203125
64.969002	232357.203125
65.038597	23783280.0
66.046402	1285702.0
68.116798	220754.5
76.030899	556399.1875
77.851097	252516.703125
78.432404	276187.3125
80.0495	7622335.0
91.216301	260970.90625
91.932297	497495.1875
92.0495	79281280.0
92.170601	548797.625
93.057297	26998750.0
105.768402	240997.0
107.8955	476768.0
108.044403	87756384.0
108.1978	373381.5
109.052299	298986.90625
110.060097	16482790.0
118.074997	279112.59375
120.055603	2357122.0
133.076096	2742103.0
140.016602	315386.5
155.756805	247177.796875
156.011505	68342800.0
167.072998	462877.90625
173.500198	581118.125
195.618393	260688.40625
226.769104	263844.6875
235.345596	246945.703125
249.069305	13646100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117722
PEPMASS=249.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4,4'-Diaminodiphenyl sulfone - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117722
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117722
SCANS=3001
55.1371	676310.5
56.9002	754827.625
65.0383	21688230.0
66.045998	1008008.0
79.212898	652951.375
80.049103	7692223.0
91.933701	1026503.0
92.049103	71666672.0
93.056999	21836350.0
106.065201	698569.375
107.897499	1195919.0
108.044098	76549824.0
108.195198	911976.5
110.059799	13232540.0
120.055199	1994685.0
133.075699	2490620.0
156.011307	67457848.0
168.249603	718087.375
201.925995	713954.1875
249.069397	11897400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117724
PEPMASS=249.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4,4'-Diaminodiphenyl sulfone - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117724
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117724
SCANS=3002
65.038498	12610330.0
78.641098	728233.0
80.0494	2863688.0
81.556602	788347.125
88.268303	761193.125
92.0494	49270420.0
93.057198	15129760.0
108.044403	52367192.0
110.060097	9147158.0
120.055801	1480824.0
121.199699	822267.5
133.076508	1349736.0
140.5242	639892.375
156.011505	42867040.0
192.677307	749213.625
205.177505	854642.6875
224.658401	825787.5
249.069595	6270409.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117726
PEPMASS=249.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4,4'-Diaminodiphenyl sulfone - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117726
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117726
SCANS=3003
65.0382	5157389.0
69.9356	433286.8125
72.7584	441378.59375
80.049103	1576113.0
80.869904	415309.8125
92.049103	17741660.0
93.0569	5014697.0
105.566399	440425.3125
108.044098	19832610.0
110.059799	3570374.0
120.055099	414161.59375
130.905106	416282.1875
156.011307	14302500.0
249.069305	2306489.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117728
PEPMASS=256.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketorolac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117728
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117728
SCANS=3004
51.022999	3271089.0
53.135399	1285512.0
58.795898	1488181.0
64.536499	1262964.0
77.038498	9835139.0
94.041496	2565639.0
95.048798	114386400.0
95.056396	11488050.0
95.059998	5046766.0
101.4095	1609404.0
104.049301	3884602.0
105.033203	652047872.0
105.044296	121447296.0
105.051697	20421360.0
105.057098	14448940.0
106.064796	29116360.0
106.073502	2715404.0
132.044296	5846724.0
132.053894	1428284.0
133.052704	2766107.0
136.430893	1539697.0
178.049805	27000900.0
178.274399	1580813.0
210.091293	8006924.0
256.097198	208655696.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117730
PEPMASS=256.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketorolac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117730
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117730
SCANS=3005
51.023102	2782263.0
65.855698	1459761.0
69.483704	1404475.0
72.709702	1442831.0
77.038399	12261480.0
79.054199	1720972.0
87.807098	1455878.0
94.041496	2980744.0
95.048798	124582400.0
95.056297	12357510.0
95.0597	4260426.0
98.102303	1380375.0
104.049698	2030572.0
105.033203	653881920.0
105.044296	143165696.0
105.051697	19782750.0
105.056999	18168160.0
106.064796	28560580.0
132.044205	4788215.0
133.052505	2408607.0
156.260895	1304952.0
178.049805	30025530.0
207.910599	1457044.0
210.0914	8796504.0
210.112595	2144089.0
211.099396	1395481.0
256.097107	221701600.0
256.128693	7039224.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117732
PEPMASS=256.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketorolac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117732
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117732
SCANS=3006
50.0154	2338535.0
51.0228	4533406.0
51.0252	1648437.0
52.8997	1733803.0
57.565899	1659079.0
66.614197	1594708.0
67.479301	1652465.0
71.275703	1601445.0
77.038399	11170920.0
94.041496	1945997.0
95.048798	121733800.0
95.056396	12366150.0
100.355598	1580986.0
104.049698	2712191.0
105.033203	628843904.0
105.044296	130968096.0
105.051697	19180860.0
105.056999	14593650.0
106.064796	28931400.0
106.073402	2981415.0
132.0439	5466615.0
133.052399	2686748.0
134.059692	2172834.0
178.049805	32218370.0
194.094299	1546334.0
210.091599	7657853.0
256.097107	191030496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117734
PEPMASS=256.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketorolac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117734
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117734
SCANS=3007
51.023102	3101320.0
58.025002	1477216.0
66.549797	1463016.0
70.889999	1318751.0
72.010201	1546580.0
77.038399	10559190.0
78.993401	1477173.0
87.414597	1783167.0
94.041496	3136094.0
95.048798	106786496.0
95.056396	10540960.0
100.448196	1627968.0
104.049698	2578079.0
105.033203	595377024.0
105.044403	110889400.0
105.051697	18641790.0
105.057098	11763200.0
106.064903	24501340.0
132.0448	3941740.0
133.052307	3449508.0
156.269394	1597165.0
173.476501	3340263.0
178.049805	29359730.0
189.960297	1325894.0
210.0914	7810673.0
211.098999	1602333.0
256.097107	176029792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117736
PEPMASS=256.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketorolac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117736
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117736
SCANS=3008
77.0383	6974238.0
94.041397	2145266.0
95.048698	81805616.0
95.056297	8226145.0
104.049698	1265684.0
105.033096	478967488.0
105.044197	94131536.0
105.051598	14876860.0
105.0569	10966850.0
106.064796	19498140.0
106.073601	1505773.0
110.674896	1302489.0
130.445007	1141909.0
132.044098	4192414.0
132.054703	1230300.0
133.053299	1284161.0
134.060104	1428070.0
178.049606	21761920.0
178.069397	2320071.0
191.428101	1340919.0
210.091507	7423247.0
256.096893	156523200.0
256.128693	5347162.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117737
PEPMASS=256.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketorolac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117737
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117737
SCANS=3009
77.038597	2239481.0
79.054298	1333646.0
95.048798	7539197.0
96.113602	839167.875
105.033203	317109184.0
105.042	30559600.0
105.045799	12202590.0
106.064796	163752096.0
106.073601	14214600.0
106.077698	5810856.0
134.060196	2702475.0
143.389603	743034.875
173.476105	2271954.0
178.050507	1428396.0
210.0914	64852472.0
253.764206	866899.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117738
PEPMASS=256.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketorolac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117738
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117738
SCANS=3010
77.039001	1772260.0
94.6213	1216299.0
95.048698	8583928.0
105.033203	347178304.0
105.042	34324400.0
105.045898	13242990.0
106.064796	177908192.0
106.073601	15744660.0
106.077698	6231249.0
123.139297	1257096.0
134.060593	2317100.0
136.999893	1140405.0
162.518005	1252900.0
173.476898	3161558.0
178.050293	2121526.0
210.0914	69275296.0
223.500198	1203242.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117739
PEPMASS=256.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketorolac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117739
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117739
SCANS=3011
75.243401	1489533.0
84.6698	1444175.0
95.048897	5558594.0
105.033203	289436800.0
105.042	28605130.0
105.045898	10608260.0
106.064796	141612992.0
106.0737	12659640.0
127.450401	1561786.0
134.060196	2257713.0
143.854599	1568669.0
151.883896	1832774.0
210.0914	54135200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117740
PEPMASS=256.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketorolac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117740
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117740
SCANS=3012
65.978996	1512431.0
77.039101	1464770.0
80.402298	1450743.0
95.048798	4328979.0
105.033203	213824192.0
105.042	20706670.0
105.045898	7985795.0
106.064796	107842096.0
106.073601	9261991.0
158.532394	1565622.0
178.050293	1771798.0
210.0914	42930540.0
244.538193	1328718.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117741
PEPMASS=256.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketorolac - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117741
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117741
SCANS=3013
78.367401	925316.125
79.299698	960742.8125
95.048897	2968467.0
105.033096	104243600.0
105.042099	10389790.0
105.045799	3821557.0
106.064796	59315460.0
106.073502	5020114.0
183.886597	997118.625
210.0914	21242580.0
245.6474	1126190.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117742
PEPMASS=256.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketorolac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117742
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117742
SCANS=3014
50.015202	44015.921875
51.0205	13202.530273
51.0228	197102.5
53.0023	12656.139648
53.038399	32004.800781
72.489998	11957.169922
76.0308	14566.599609
76.9505	67345.4375
77.0383	3126157.0
77.129303	52400.289062
78.046501	14018.910156
79.053802	59464.179688
94.928497	131229.203125
94.954498	12533.349609
95.048798	7533201.0
95.165802	19602.390625
95.1735	116419.796875
96.044296	23160.490234
96.052299	15345.929688
97.053802	15846.099609
104.025101	17039.669922
104.049301	146402.59375
104.733704	41983.128906
104.742897	31107.390625
104.7519	19843.349609
104.8349	16125.599609
104.843002	20059.669922
104.851303	19505.150391
104.873199	20129.669922
104.878197	16546.220703
104.893501	651138.5
104.903198	102778.796875
104.915703	31020.380859
104.924896	45194.820312
104.936996	28395.740234
104.9394	20911.640625
104.947098	24875.539062
105.033302	36699340.0
105.042603	3031396.0
105.056099	651936.125
105.123497	29990.490234
105.133102	15582.490234
105.146301	44563.789062
105.1549	47290.03125
105.161102	34410.980469
105.165298	39563.570312
105.169098	109185.796875
105.178101	552646.3125
105.207901	17838.109375
105.219597	20897.720703
105.2286	18796.449219
105.320503	17801.529297
105.325798	22822.800781
105.334503	47987.53125
105.922302	24165.800781
106.0364	39582.671875
106.064796	1598802.0
106.204102	11986.110352
106.2118	20105.039062
118.064796	194781.0
120.044502	17891.619141
132.044296	228270.90625
133.052002	122091.601562
134.059906	90970.632812
150.054794	41219.011719
160.039093	20929.470703
177.739807	18748.929688
178.049805	974376.8125
179.142303	13447.200195
202.077393	703.349976
210.091599	228039.90625
211.100204	23781.640625
255.563705	21547.740234
256.09729	2416518.0
256.647308	23358.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117743
PEPMASS=256.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketorolac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117743
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117743
SCANS=3015
50.0154	25582.419922
51.0229	121437.203125
76.9505	48409.53125
77.038498	1736131.0
77.124802	17612.140625
77.128899	29161.859375
79.054199	33246.851562
94.077003	15039.219727
94.928398	83149.703125
94.934998	16845.169922
95.049004	4437315.0
95.166603	27567.179688
95.173698	67881.382812
96.044098	19858.839844
96.927299	19107.220703
104.049599	77696.289062
104.735603	31320.529297
104.854897	17776.669922
104.875504	39604.871094
104.893303	449658.90625
104.900101	82381.546875
104.903198	59782.789062
104.924797	19296.609375
104.946701	26935.199219
105.033401	24027150.0
105.043999	1892092.0
105.056801	370184.09375
105.113297	27818.220703
105.157097	20011.710938
105.164597	17464.640625
105.169998	128362.296875
105.178497	366541.6875
105.184303	71532.023438
105.195	17735.060547
105.333	36457.609375
106.036797	30399.800781
106.065002	961418.875
115.6716	19086.359375
118.065002	97787.429688
129.993698	20573.619141
132.044296	153708.90625
133.052307	77431.023438
134.060104	48424.371094
150.054703	16597.640625
160.038895	22343.410156
173.516403	22188.720703
178.049896	657703.625
179.142395	18129.130859
210.091293	134190.59375
211.1008	27605.449219
256.097107	1329440.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117744
PEPMASS=256.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ketorolac - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117744
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117744
SCANS=3016
50.015301	8287.160156
51.0229	21263.759766
77.0383	296237.40625
79.053902	15666.490234
83.459099	11477.480469
91.053101	10072.870117
94.928802	17513.470703
95.048798	857808.875
95.172096	16620.929688
95.544502	7895.839844
96.651703	7635.620117
104.049301	14106.879883
104.894203	100861.703125
104.905296	20821.410156
105.033203	4651496.0
105.044403	409964.40625
105.056999	80404.382812
105.168602	25717.800781
105.1772	77794.976562
106.0364	11920.879883
106.057404	15879.459961
106.064903	202361.296875
118.065102	13166.889648
132.044495	24016.580078
134.059998	11723.049805
178.049606	114692.203125
179.143097	31990.869141
210.091705	29442.359375
256.096985	259576.5
256.14621	10799.759766
265.916809	9979.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117745
PEPMASS=271.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tolbutamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117745
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117745
SCANS=3017
50.1008	1720890.0
57.069599	56479460.0
57.0732	11462890.0
65.0383	17296970.0
65.042503	3278991.0
74.090897	8934623.0
74.0961	259582208.0
74.101402	36803632.0
74.103996	9106373.0
82.5075	1660358.0
83.664101	1864169.0
91.053902	228078704.0
91.061096	23710780.0
91.064201	7856141.0
106.065201	2068937.0
108.057198	3134228.0
109.0644	78903272.0
109.073601	7610443.0
119.060097	301120896.0
119.070702	22728160.0
119.075203	9671982.0
126.940102	1847014.0
141.788803	1799444.0
154.032394	3118011.0
155.016006	194410704.0
155.031601	9816944.0
156.615601	1871165.0
172.042603	144489104.0
172.060806	5540597.0
217.331406	1727291.0
271.111511	46884820.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117746
PEPMASS=271.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tolbutamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117746
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117746
SCANS=3018
55.703098	2051607.0
57.069599	48241160.0
57.0732	8871808.0
65.0383	15725870.0
65.042503	4795512.0
69.338997	1939602.0
71.035103	2257307.0
74.0961	247419600.0
74.101402	35459952.0
74.103996	9408008.0
91.053902	210603904.0
91.060997	21151200.0
91.064201	8434325.0
93.070099	2601056.0
99.258102	1951883.0
109.064499	77401552.0
109.073601	6850711.0
119.060097	271554400.0
119.070602	20267670.0
119.075203	8559647.0
154.031998	3040780.0
155.016006	202234800.0
155.031601	10157030.0
172.042603	139932608.0
172.060898	6263463.0
212.371704	2050163.0
245.666199	2032742.0
271.111298	39863380.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117747
PEPMASS=271.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tolbutamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117747
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117747
SCANS=3019
57.069698	50928280.0
57.0732	9286797.0
63.257999	2449374.0
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65.038399	14605430.0
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72.080597	2631010.0
74.090797	8055406.0
74.0961	237600992.0
74.101402	35116040.0
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109.064499	65513448.0
109.0737	5914396.0
119.060204	251676608.0
119.070801	19897700.0
133.989502	2462770.0
154.0327	3188028.0
155.016098	191751296.0
155.031693	8958626.0
172.042694	136930896.0
172.060501	5637906.0
213.4897	2601290.0
242.803101	2558899.0
267.102997	2302860.0
271.111603	40433420.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117748
PEPMASS=271.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tolbutamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117748
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117748
SCANS=3020
57.069599	42961688.0
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65.0383	12863250.0
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91.053902	171753600.0
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108.056702	2623317.0
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155.0159	158818000.0
155.031494	7881861.0
166.916397	2223716.0
171.419601	2810346.0
172.042496	110345104.0
172.060699	3890076.0
173.475006	5520826.0
189.664505	2578122.0
271.111511	33889520.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117749
PEPMASS=271.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tolbutamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117749
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117749
SCANS=3021
57.069698	29039540.0
57.073299	5814469.0
64.679703	1538409.0
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74.096199	151695104.0
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74.104103	6500293.0
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91.054001	101209504.0
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93.3759	1583251.0
105.6558	1833550.0
109.064499	43553580.0
109.0737	3640195.0
119.060204	158813504.0
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154.032196	1956040.0
155.016098	135705296.0
155.031693	7470911.0
172.042694	91286016.0
172.060806	4515164.0
226.990799	1485998.0
271.111603	26971220.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117750
PEPMASS=271.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tolbutamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117750
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117750
SCANS=3022
71.939102	936427.6875
82.517303	939033.125
86.307701	995815.625
91.054604	6948142.0
109.064499	2704432.0
119.060097	9863209.0
154.031906	3150553.0
155.016098	168838208.0
155.031693	8866862.0
155.038193	5424449.0
172.042694	300879296.0
172.060806	13968970.0
172.068298	9337748.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117751
PEPMASS=271.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tolbutamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117751
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117751
SCANS=3023
91.054298	8690370.0
109.064903	3992571.0
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152.245102	2217795.0
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155.016006	196718000.0
155.031494	8653007.0
155.038193	8026600.0
162.535004	2290471.0
172.042603	347885088.0
172.060593	16416910.0
172.068405	11809230.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117752
PEPMASS=271.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tolbutamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117752
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117752
SCANS=3024
70.5168	2072620.0
72.862503	2279947.0
91.054703	5915440.0
109.064903	2671353.0
119.059898	9675900.0
139.674301	2094820.0
155.016006	206348304.0
155.031494	10520310.0
155.037704	6544225.0
172.042603	357778208.0
172.060501	15219910.0
172.068298	10887710.0
245.201096	2268729.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117753
PEPMASS=271.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tolbutamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117753
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117753
SCANS=3025
71.062302	1709122.0
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119.060204	8117038.0
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172.042694	229710496.0
172.060806	10638270.0
172.068497	7584046.0
247.998993	1617677.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117754
PEPMASS=271.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tolbutamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117754
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117754
SCANS=3026
91.054604	2533223.0
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155.016006	77564952.0
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172.042694	129030304.0
172.060806	5791659.0
179.153793	1216991.0
205.448807	1268722.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117755
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tropicamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2
INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117755
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117755
SCANS=3027
56.049599	10512170.0
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104.062401	9259663.0
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110.0606	10402740.0
118.041702	15251450.0
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255.149307	646259520.0
267.149414	82089472.0
285.160187	2765555968.0
285.216614	67904808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117756
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tropicamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2
INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117756
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117756
SCANS=3028
58.0648	76132624.0
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267.149109	69764440.0
268.294006	9867853.0
285.15979	2281145088.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117757
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tropicamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2
INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117757
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117757
SCANS=3029
56.0494	15614200.0
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226.110703	46385392.0
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251.186798	11303100.0
255.149506	560022784.0
267.149811	65163472.0
285.160309	2225747968.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117758
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tropicamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2
INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117758
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117758
SCANS=3030
56.0495	12695480.0
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103.053802	184829200.0
103.062202	19025940.0
105.069702	9792853.0
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118.064903	35092928.0
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135.056	9998498.0
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198.091202	10380580.0
222.766403	8997734.0
226.109802	41479520.0
227.1185	32143710.0
255.1492	475040288.0
267.149506	49977472.0
285.160095	1971778944.0
285.216095	48927592.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117759
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tropicamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2
INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117759
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117759
SCANS=3031
56.049599	9089240.0
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86.306	9715640.0
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93.056999	357273984.0
93.0644	42212760.0
93.068398	13808150.0
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94.064903	21654280.0
103.053902	183182400.0
103.062302	14865750.0
107.060097	311691200.0
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182.096603	56047220.0
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226.110703	28496000.0
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255.149597	412273984.0
256.122803	8816747.0
267.149414	45894840.0
285.1604	1697531008.0
285.21701	47715260.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117760
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tropicamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2
INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117760
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117760
SCANS=3032
80.0504	1716927.0
85.9674	832774.3125
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92.056297	8974171.0
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103.054703	1649966.0
105.069801	1369822.0
107.060402	6968921.0
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133.064896	1196092.0
134.096695	1077919.0
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146.096603	1492472.0
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149.107193	799148.875
160.076202	1863934.0
160.111603	2918951.0
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174.092102	1871907.0
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196.111801	14707530.0
210.091202	10122890.0
210.115005	1010127.0
212.106995	28010750.0
222.0914	3444693.0
222.128601	904553.375
224.107407	1833075.0
225.138794	4302910.0
226.109695	7087800.0
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238.111496	3439432.0
239.154297	41667952.0
249.139694	1239291.0
250.123001	1873266.0
254.140793	1523423.0
255.1492	1548547968.0
255.180405	49088240.0
256.1203	9319031.0
257.128693	3767749.0
267.149292	385787296.0
284.153503	976316.375
285.159912	1014590016.0
286.162903	3614299.0
294.232086	1023381.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117761
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tropicamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2
INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117761
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117761
SCANS=3033
89.821198	6467020.0
91.204803	6316417.0
92.049202	190111904.0
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94.065598	6106809.0
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107.060501	17093990.0
118.065002	12041530.0
122.9077	6590216.0
135.091507	349436192.0
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136.099396	52171420.0
137.107193	120099400.0
141.070206	15386540.0
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147.0914	26421530.0
151.986801	6250790.0
163.086502	110905200.0
175.0867	95885136.0
176.094498	207853504.0
182.096802	14416700.0
188.107498	17542640.0
194.097397	17451190.0
196.112305	30104990.0
210.092606	14091540.0
212.106903	55365872.0
239.154602	91337368.0
242.332794	6344495.0
255.149597	2940367872.0
255.181	96652072.0
255.196503	77107776.0
256.121002	13049800.0
257.131195	8196312.0
267.149689	793751168.0
285.1604	402337216.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117762
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tropicamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2
INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117762
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117762
SCANS=3034
74.904701	9628135.0
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107.060799	10388090.0
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134.462402	9565288.0
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163.086502	129470800.0
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182.098007	20445320.0
184.445206	10304340.0
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210.0923	24565180.0
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255.149399	2981762048.0
255.180801	94329352.0
255.195999	75928568.0
267.149414	794070272.0
267.18399	17721470.0
285.160187	304148416.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117763
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tropicamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2
INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117763
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117763
SCANS=3035
81.658997	7998352.0
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118.0653	15180790.0
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182.097	17627700.0
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194.096405	9612036.0
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255.181	66997440.0
255.196396	54387600.0
256.15271	12416770.0
267.149597	563646208.0
285.160309	226131104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117764
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tropicamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2
INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117764
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117764
SCANS=3036
90.232903	7923133.0
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135.091507	184371600.0
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141.070694	13212540.0
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173.474396	12555810.0
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176.094406	99365432.0
177.825806	7823472.0
182.097702	8723259.0
188.1082	14369120.0
194.097198	14583810.0
196.112503	13620370.0
210.092606	13410790.0
212.107605	26063480.0
239.154297	47259720.0
255.149506	1475788032.0
255.181198	50689940.0
255.196106	39284592.0
267.149506	409771712.0
285.160309	159765696.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117765
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tropicamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2
INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117765
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117765
SCANS=3037
54.697102	7805.879883
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92.049301	463875.09375
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106.915703	27094.900391
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108.068001	430366.40625
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120.080101	18232.619141
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134.060104	13683.740234
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135.054703	23990.230469
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137.107101	364273.3125
141.069595	29039.419922
146.096207	50665.800781
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163.086304	43917.320312
163.099503	47900.488281
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168.080307	10313.450195
169.088394	11748.709961
175.0867	24879.75
176.094299	78071.25
182.096207	151453.203125
183.103302	12029.040039
188.106705	10735.330078
194.096695	28286.960938
195.105103	11458.150391
196.112106	55829.460938
198.090607	9445.209961
210.092102	10979.660156
226.110001	71291.632812
227.117905	49426.890625
238.108994	13512.580078
239.154205	10284.820312
255.149307	503204.3125
256.121307	9473.990234
267.149506	57825.871094
284.527893	13563.910156
285.15979	1452119.0
285.8078	14399.339844
286.161407	13722.219727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117767
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tropicamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2
INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006117767
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117767
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284.531097	17415.070312
285.160187	1375950.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117769
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tropicamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2
INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117769
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117769
SCANS=3039
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284.559814	10970.160156
285.159698	1429533.0
286.167114	11516.94043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117771
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tropicamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2
INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117771
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117771
SCANS=3040
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284.535614	12648.929688
285.15979	1286740.0
285.803986	15019.860352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117773
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tropicamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2
INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117773
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117773
SCANS=3041
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284.532288	14090.990234
285.159912	1233638.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117775
PEPMASS=619.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Artemether - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=SXYIRMFQILZOAM-HVNFFKDJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117775
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117775
SCANS=3042
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322.171814	260873.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117776
PEPMASS=619.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Artemether - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117776
SCANS=3043
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322.17041	247849.796875
339.176208	47705.640625
454.018585	41058.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117778
PEPMASS=619.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Artemether - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C
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INCHIAUX=SXYIRMFQILZOAM-HVNFFKDJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117778
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117778
SCANS=3044
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511.872803	43183.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117781
PEPMASS=619.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Artemether - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=SXYIRMFQILZOAM-HVNFFKDJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117781
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117781
SCANS=3045
55.017399	25502.669922
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492.112213	30133.949219
551.55072	30636.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117782
PEPMASS=619.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Artemether - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C
INCHI=InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1
INCHIAUX=SXYIRMFQILZOAM-HVNFFKDJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117782
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117782
SCANS=3046
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117784
PEPMASS=619.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1
INCHIAUX=SXYIRMFQILZOAM-HVNFFKDJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117784
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117784
SCANS=3047
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339.178802	76789.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117786
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cortisone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117786
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117786
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117788
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117788
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117788
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117790
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cortisone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117790
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117790
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006117792
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cortisone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
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INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117792
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117792
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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BEGIN IONS
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BEGIN IONS
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361.202515	4234494.0
362.205811	11905140.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117802
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cortisone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117802
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117802
SCANS=3056
97.870697	23321.119141
103.054398	24115.859375
104.265404	23256.509766
105.069504	471102.59375
105.078102	62226.679688
107.049202	70115.21875
107.084999	196942.796875
107.092796	78684.117188
109.065002	38719.730469
109.1017	33446.128906
115.054001	172454.59375
115.062202	55909.140625
117.069397	269483.0
119.049202	45673.171875
119.085098	432711.8125
121.0644	1948017.0
121.075203	192371.0
121.100502	221148.703125
121.915802	34567.429688
123.079903	299486.5
128.061707	142068.90625
128.163605	40756.960938
129.069702	177457.796875
130.078201	91620.929688
131.085205	492869.3125
133.064499	264251.8125
133.1008	259556.203125
135.080002	1186027.0
135.093002	108933.0
135.116394	358530.5
137.059998	55435.960938
137.095795	283117.5
139.074905	481662.5
139.087906	43042.710938
141.069595	66679.132812
142.077896	54941.390625
143.085205	404459.59375
145.064301	228145.40625
145.1008	1570219.0
145.115204	123628.101562
147.080002	1519695.0
147.094696	119762.898438
147.116394	217028.703125
148.087708	199559.703125
149.095703	408809.8125
151.075104	350272.90625
151.111694	53501.761719
153.090897	300764.8125
155.085297	272948.0
155.668198	48527.550781
157.064407	121572.0
157.101105	336772.0
159.0802	602135.0
159.116302	289953.40625
161.059097	136663.296875
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163.074997	489285.09375
163.111404	17869420.0
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165.071503	44419.359375
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165.126999	251344.5
167.085693	90214.992188
169.086807	117473.296875
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171.0802	693772.875
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171.134293	70533.75
173.095795	1187181.0
173.133194	84975.179688
173.497299	71863.382812
175.074905	47485.539062
175.111404	503201.90625
177.090805	592568.375
177.108994	59649.660156
177.128403	80381.617188
179.071106	86532.796875
179.086594	53846.078125
179.106598	274810.6875
181.085999	254635.703125
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182.063293	131994.90625
183.0802	128953.601562
183.116806	386179.3125
185.095795	520951.8125
185.132294	184261.0
187.075104	207948.40625
187.111496	745508.375
189.090698	662412.125
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191.1064	652048.6875
193.101593	136998.40625
193.119797	56059.039062
195.082108	46119.628906
195.116592	467287.40625
197.095795	296318.1875
197.132004	380163.1875
199.111603	988042.3125
199.147095	65311.371094
201.126999	297256.90625
203.106598	269239.0
203.143997	65311.859375
205.084305	86361.078125
205.103195	96341.703125
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207.100998	228448.90625
207.117798	317298.6875
209.0961	210817.296875
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211.147995	316279.09375
213.091003	126586.101562
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215.106796	224225.5
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217.085205	47542.390625
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219.117096	136605.59375
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220.124496	49289.371094
221.096893	61468.269531
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223.111801	754736.3125
223.148407	733357.3125
225.127396	911347.125
225.164093	461021.59375
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229.122406	474071.3125
229.159607	80993.203125
231.139297	78814.65625
232.125702	70833.617188
233.131699	162322.703125
235.111298	57086.628906
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237.127701	741815.3125
237.163895	804965.875
237.191895	37224.660156
239.108398	152883.09375
239.143204	2016499.0
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241.122406	1446644.0
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243.137894	593407.1875
243.1745	349414.40625
245.131897	140365.203125
245.157501	84820.640625
247.109299	98289.46875
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249.127502	614769.3125
249.163803	700819.375
251.107605	127000.203125
251.143295	441901.40625
251.179199	351766.5
253.123306	136875.40625
253.158798	536814.625
255.138397	778238.8125
255.1745	903627.375
257.1539	1289762.0
257.189697	519586.6875
259.150696	89844.59375
261.162811	423858.6875
263.143311	764392.125
263.177612	86427.882812
264.153412	85752.859375
265.158905	5987633.0
265.193787	214177.796875
265.208405	154926.5
266.166809	145227.0
267.138885	1435454.0
267.1745	5595442.0
267.209106	259927.0
267.224396	151259.0
269.122101	60493.71875
269.153992	257505.703125
269.190094	420656.40625
271.170288	187385.703125
273.147308	149686.59375
273.182892	86269.632812
274.136108	87714.90625
277.158905	811221.625
279.174713	3041237.0
279.210907	111744.398438
281.153992	696327.625
281.191101	198777.59375
283.169586	7200242.0
283.225494	196116.90625
284.178009	335650.3125
285.150513	887096.6875
285.185394	4353202.0
285.242004	120813.5
287.163696	70491.148438
289.159088	1866903.0
291.157806	70228.96875
295.169891	3766362.0
295.21051	133198.703125
297.149689	527981.125
297.185608	3156877.0
299.164703	5491309.0
299.205505	191643.796875
300.172699	301170.09375
301.180298	6556661.0
301.222107	221795.703125
303.159485	575806.375
303.197205	189078.796875
307.1698	6762360.0
313.180389	5518727.0
315.196014	1326636.0
317.175201	357909.90625
325.180511	10170280.0
325.225708	336565.3125
331.191315	583602.8125
343.191101	20015230.0
344.193512	92275.9375
361.203796	91888.421875
362.2052	7871814.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117803
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117803
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117803
SCANS=3057
55.054001	12015580.0
56.049198	57842152.0
56.0527	10502990.0
63.446201	3917920.0
69.069901	6645453.0
70.065201	4240026.0
71.558701	3723846.0
71.880302	4350117.0
72.080498	96040248.0
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73.0644	18869640.0
74.023399	13107230.0
81.069702	5620457.0
85.301399	3585739.0
86.197899	5421986.0
89.258301	4282672.0
98.0961	512782016.0
98.103996	50899380.0
98.107597	17046180.0
124.111801	32890210.0
130.086594	4500496.0
144.101898	9215229.0
144.138199	10905790.0
170.117401	158001600.0
172.133102	761049792.0
172.151398	33104260.0
172.159195	21641900.0
295.202209	78634808.0
369.239197	415327616.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117805
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117805
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117805
SCANS=3058
54.233898	3309704.0
55.0541	14172150.0
56.049198	49314680.0
56.0527	10401750.0
69.069603	8503557.0
69.073303	3784483.0
70.065399	3562667.0
72.080399	90450320.0
72.085602	13949270.0
73.064499	17351980.0
74.023804	7574793.0
81.069801	7529128.0
97.546898	3473208.0
98.0961	480318016.0
98.103996	48829672.0
98.107597	15708130.0
101.330597	2976538.0
124.111801	35510832.0
144.102005	11674230.0
144.138199	10444480.0
170.117401	155904096.0
171.431396	4067319.0
172.132996	759761280.0
172.151398	35941632.0
172.159103	21852840.0
173.137207	8141230.0
173.476303	14957090.0
295.202087	77407376.0
369.239105	351427008.0
370.245605	6282248.0
372.807098	3468504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117807
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117807
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117807
SCANS=3059
55.054001	14902070.0
56.049301	59007540.0
56.0527	11339100.0
69.07	7596837.0
70.065201	4233664.0
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81.07	7417427.0
98.096199	532367904.0
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124.111801	34940240.0
129.041306	4577501.0
130.087296	4937875.0
134.727005	4396558.0
144.101593	13048130.0
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152.108093	4136032.0
170.117493	152338896.0
172.133102	805041728.0
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172.159302	23978340.0
173.501907	5970284.0
190.438904	3509286.0
227.831497	4512347.0
295.202209	87441744.0
369.239288	425339808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117810
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117810
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117810
SCANS=3060
50.0252	3611652.0
55.054001	12973750.0
56.049301	69930328.0
56.0527	13003910.0
69.069504	10085960.0
70.0653	7420430.0
72.080498	106318896.0
72.085503	14343530.0
73.064499	17262600.0
73.594498	3439792.0
74.023399	15891610.0
81.069504	10624410.0
98.0961	589734080.0
98.104103	60385260.0
98.107597	17180250.0
124.111702	44854000.0
130.085297	5018439.0
144.1026	8116509.0
144.138	9759163.0
170.117493	165376400.0
172.133102	810332224.0
172.151505	33925840.0
172.159607	25014790.0
295.202209	70614256.0
369.239288	373060096.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117812
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117812
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117812
SCANS=3061
55.0541	16932870.0
56.049301	53760272.0
56.0527	11429960.0
65.526703	3833092.0
69.07	6226688.0
70.065399	5184078.0
72.080498	92491024.0
72.085602	12665960.0
73.064499	15958170.0
74.023399	14159090.0
75.560097	3923264.0
81.069901	6602483.0
98.096199	513293696.0
98.104103	50752860.0
98.107597	17972090.0
99.352699	3756909.0
124.1119	30688140.0
130.087006	4783265.0
144.102295	8415685.0
144.139099	7407269.0
149.195801	3480632.0
170.117493	163618592.0
172.133194	826329728.0
172.151505	39048960.0
172.159393	23989330.0
173.136795	4439599.0
173.497894	14205590.0
295.202606	78918928.0
369.23941	431966784.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117814
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117814
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117814
SCANS=3062
117.239098	2759436.0
124.111702	20448640.0
128.130005	2265319.0
128.234299	2737020.0
144.139801	3033101.0
170.117401	249191696.0
172.132996	737527808.0
172.151398	46082700.0
172.158997	26926620.0
243.349304	3218946.0
295.202393	446487392.0
295.241913	15820000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117815
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117815
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117815
SCANS=3063
99.628998	1559527.0
124.1119	22894950.0
125.220901	2149946.0
144.102203	4979630.0
170.117493	316045600.0
170.135498	21455280.0
170.1436	8117818.0
171.121094	3193504.0
172.133102	974412928.0
172.151505	59540300.0
172.158997	35453740.0
173.136505	8394048.0
295.202606	605290624.0
295.24231	19912120.0
296.205414	7597238.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117817
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117817
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117817
SCANS=3064
116.071297	2275202.0
124.111801	17265980.0
127.534599	2219699.0
129.100906	2071833.0
165.737396	2454492.0
170.117493	251757792.0
170.135605	16022190.0
172.133194	773430528.0
172.151596	49866480.0
172.159195	26554940.0
173.137207	6351763.0
173.475006	4650096.0
200.094498	3034210.0
264.94281	3094682.0
295.202606	493358688.0
295.242004	16744590.0
295.26059	12644470.0
296.205597	6542263.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117819
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117819
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117819
SCANS=3065
96.476501	2308943.0
98.097702	3123659.0
101.934097	2335282.0
107.564102	2142338.0
124.111801	23391080.0
133.830597	3026311.0
140.114502	3298053.0
162.845901	3188636.0
170.117401	277562496.0
170.135605	19291970.0
171.121399	4455801.0
172.133102	843627520.0
172.151398	55635152.0
172.159103	28567230.0
173.138107	4283544.0
201.871399	3497158.0
295.202515	519635904.0
295.241486	16822700.0
295.260315	13794540.0
339.334808	3731188.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117821
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117821
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117821
SCANS=3066
98.843399	2155477.0
102.0765	2118898.0
104.505302	2054983.0
106.264099	2094871.0
114.880898	2313417.0
124.109802	21860750.0
144.099701	3854294.0
144.136307	3325449.0
170.114807	274814592.0
170.132996	18526940.0
170.141098	8724381.0
172.130493	815587072.0
172.148895	56294952.0
172.156494	25657180.0
179.828598	3292686.0
202.074707	4059.850098
211.210495	3440806.0
295.197906	502983488.0
295.236786	18418090.0
295.255798	13875200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117823
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117823
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117823
SCANS=3067
55.0541	9365392.0
56.049198	35537200.0
56.376801	1379353.0
62.328499	1206803.0
65.115196	1275858.0
67.242996	1254615.0
69.069504	5576624.0
70.064903	3393259.0
72.001297	1735626.0
72.080399	65684248.0
73.0644	8798931.0
74.023399	9699599.0
81.069603	5195847.0
97.100601	1534255.0
97.962502	2386859.0
97.970497	6148656.0
98.0961	299268512.0
98.218498	1460371.0
98.226303	6790268.0
98.232803	1453197.0
100.112198	1514540.0
104.505699	1066411.0
124.1119	19554330.0
130.086807	1811339.0
130.286301	1298762.0
139.802399	1107831.0
144.101593	4103455.0
144.138	2779418.0
170.117493	76495872.0
171.822403	2794708.0
171.841705	5294631.0
172.132996	383754592.0
172.435898	6016224.0
239.434296	1529552.0
295.202301	8365497.0
349.889709	1264302.0
369.23999	11035030.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117825
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117825
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117825
SCANS=3068
55.054001	9801246.0
56.049198	33393120.0
69.069397	5658954.0
70.065102	1867266.0
70.658302	1242426.0
72.080399	65957860.0
73.0644	7974693.0
74.023201	7725156.0
78.129601	1379002.0
81.069504	4737672.0
97.968102	4954925.0
97.974503	2076587.0
98.096001	279390912.0
98.1688	1274139.0
98.220703	3529608.0
98.226799	2576824.0
124.111702	18452980.0
130.086395	2537833.0
144.101593	4574854.0
144.137695	3433651.0
170.117401	59643940.0
171.8358	3625141.0
171.8508	1723867.0
172.132996	289992384.0
172.422302	3441546.0
172.4384	2761640.0
176.643097	1434182.0
223.705307	1539109.0
226.684692	1506797.0
271.197296	1463642.0
295.201813	7177694.0
315.047913	1276815.0
369.240112	8031665.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117826
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117826
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117826
SCANS=3069
55.053902	9388683.0
56.049198	47669608.0
56.4272	2064655.0
69.069504	5531781.0
70.064903	3393918.0
72.080399	68763080.0
73.0644	11904410.0
74.0233	7316450.0
81.069397	6565494.0
97.963402	2173252.0
97.969704	4652594.0
98.096001	325890400.0
98.226402	7112934.0
100.111504	2137519.0
110.169899	2104662.0
114.373901	2263299.0
124.111801	20463500.0
130.086502	3038174.0
144.101501	5959840.0
144.138306	3370673.0
152.107697	2819360.0
158.711304	1864197.0
168.101807	2762294.0
170.117401	71988632.0
171.824295	2167510.0
171.839203	4381246.0
172.132904	384726304.0
172.4366	5949663.0
202.305099	2100854.0
240.422104	2097179.0
280.701294	2170604.0
295.203094	8909517.0
369.23941	4736743.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117828
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117828
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117828
SCANS=3070
55.054001	8520591.0
56.049198	26745440.0
69.069702	2732583.0
70.064903	3518363.0
72.0765	3600120.0
72.080399	53106320.0
73.064499	5794546.0
74.023201	6623337.0
81.069603	4963551.0
93.597603	1791090.0
93.934898	1797662.0
97.969498	4219697.0
98.0961	262006208.0
98.226601	4258346.0
100.111702	3231318.0
124.111801	16163840.0
144.1017	3330027.0
144.138107	2951374.0
170.117401	74682496.0
171.838303	5387468.0
172.132996	415573504.0
172.436295	4492889.0
286.162109	1996818.0
295.202698	12051340.0
369.239899	6525313.0
370.00769	2088389.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117830
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117830
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117830
SCANS=3071
55.054199	7901100.0
55.909599	1523690.0
56.0494	37331952.0
56.551701	1487814.0
69.069702	5594728.0
69.950798	1391503.0
71.790802	1559303.0
72.080597	56196020.0
73.064697	6526488.0
74.023499	6153269.0
81.069702	4311296.0
94.767502	1728880.0
94.920998	1610095.0
97.101303	1715432.0
97.969704	4538552.0
98.096298	258483296.0
98.227097	5162592.0
107.980698	1771833.0
124.112	16215490.0
133.5457	1528359.0
144.102097	3562777.0
144.378296	1500586.0
170.117599	54983180.0
171.839096	4108911.0
172.133102	307679296.0
172.435699	3933123.0
295.201904	6626215.0
369.239807	2164063.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117832
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117832
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117832
SCANS=3072
97.1558	993097.125
124.1119	10523030.0
129.134003	1258555.0
166.175995	1471205.0
170.117401	130691504.0
172.133102	396424384.0
209.157196	1531318.0
213.132996	1447366.0
213.316696	1691679.0
295.202209	255773504.0
302.22821	1766017.0
318.626801	1651417.0
323.175415	1752020.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117834
PEPMASS=369.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117834
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117834
SCANS=3073
99.337402	1789787.0
101.066597	1516078.0
101.6185	1722033.0
124.111801	20006250.0
134.913895	2308694.0
170.117294	211542704.0
172.132996	679082880.0
183.886093	2317717.0
277.410706	2682510.0
295.202087	407309792.0
312.835114	2808127.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117835
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117835
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117835
SCANS=3074
115.262604	810959.375
116.1082	1073584.0
119.849297	1069438.0
124.111801	10185730.0
144.102203	1296575.0
144.137604	1581665.0
150.718399	1098739.0
150.938202	1134270.0
158.845001	1134407.0
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168.434998	1520217.0
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170.117401	117443200.0
171.835007	2521435.0
172.132996	335224384.0
172.439301	2360629.0
196.708298	1442635.0
231.6642	1425062.0
295.202087	214871008.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117837
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117837
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117837
SCANS=3075
104.852501	808428.375
109.4851	769879.6875
114.543297	894546.0
124.111801	6810507.0
170.117401	95768840.0
172.133102	296104896.0
295.202209	178025600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117839
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=perindopril t-butylamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117839
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117839
SCANS=3076
102.943604	620648.3125
105.333298	589630.0
124.1119	6080136.0
134.750198	755050.125
135.317596	993660.8125
152.899994	898085.375
162.489502	834463.1875
170.117493	68153808.0
171.835403	2384799.0
172.133102	219482000.0
172.423294	1613272.0
172.438095	1375993.0
173.497894	1364296.0
222.129593	1032489.0
276.815308	1121403.0
293.095703	1026921.0
295.202301	127064704.0
296.206696	1095168.0
332.381805	1056022.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117841
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117841
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117841
SCANS=3077
50.423801	825863.6875
58.064899	2826053.0
68.830902	797010.8125
76.249802	774353.3125
76.776703	851533.625
80.506203	764010.125
81.181503	760103.875
84.044403	1725486.0
85.550598	876364.375
98.0597	13528110.0
100.076202	1616451.0
117.9105	795457.375
126.054802	5148439.0
137.0242	830873.0
145.065201	2241159.0
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165.018906	1696776.0
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167.084198	863952.625
171.080795	798913.125
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175.075607	2647258.0
187.075394	4248227.0
195.080505	1619837.0
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199.076599	1465552.0
201.054794	11776830.0
211.075195	3161848.0
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219.065704	1945940.0
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225.091797	1522420.0
226.062195	2399460.0
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235.076797	928021.3125
239.070404	4984687.0
241.086197	4889287.0
247.075302	1742676.0
250.063995	1411365.0
251.071198	2079516.0
252.042099	5050156.0
253.087204	2744327.0
257.083313	1937064.0
265.086487	2248048.0
267.065491	13584810.0
269.08139	4906948.0
278.057098	2369267.0
279.067596	1672326.0
285.076508	3087898.0
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296.132202	1324248.0
299.093292	1380337.0
303.065796	1375671.0
306.05191	2863307.0
314.260315	824653.375
319.062195	1331826.0
321.076202	10965430.0
334.049896	1906838.0
337.071289	2204882.0
339.087006	7775825.0
347.056305	1110314.0
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364.118713	1037832.0
367.082001	2670358.0
369.598511	897464.875
392.113586	2156860.0
410.124603	8096556.0
428.13501	123426600.0
429.138702	5967460.0
445.161804	25828500.0
446.153503	2438881.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117842
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117842
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117842
SCANS=3078
55.017601	789713.875
58.064701	4163172.0
70.064598	928179.0
72.044296	1148092.0
84.044098	1873042.0
86.059502	864387.625
91.162003	904240.875
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102.679298	924488.8125
126.054604	6714537.0
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173.473602	2526147.0
175.075394	3442847.0
182.081406	794549.8125
183.4944	1023806.0
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219.065704	2097960.0
221.059204	1129310.0
223.075302	2726238.0
225.053696	916159.5
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227.070602	1429460.0
235.0755	1153454.0
237.092102	1032927.0
239.070496	3986612.0
241.085999	6118362.0
242.058105	863942.875
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251.070602	2165335.0
252.042007	5268198.0
253.086105	3369768.0
255.067703	905132.1875
257.0802	1599516.0
263.07019	948408.8125
265.086212	2292447.0
267.066101	12909340.0
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275.071014	1400171.0
278.058807	2121470.0
279.066315	1906030.0
285.077209	3545175.0
293.081787	6027015.0
296.1315	1210591.0
297.0784	901186.875
299.093689	1676461.0
303.063812	1723212.0
306.053009	2340078.0
311.090393	1134396.0
319.062592	1162604.0
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334.048004	2453928.0
337.072815	2274237.0
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364.125	1078578.0
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392.109711	1753184.0
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429.138702	7145591.0
433.381805	838360.3125
445.163208	27731580.0
446.152008	2591053.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117844
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117844
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117844
SCANS=3079
58.064999	2719685.0
68.620598	852446.875
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87.2995	1051655.0
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297.0784	1018780.0
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303.066406	1340596.0
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429.138	6167047.0
445.098907	1360122.0
445.161713	23019650.0
446.149689	2025015.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117846
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117846
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117846
SCANS=3080
55.972099	795676.1875
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58.0648	3019138.0
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70.065201	1025201.0
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382.134003	1050172.0
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428.134796	129193696.0
429.138	7142116.0
445.161713	25656320.0
446.152008	2919335.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117848
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117848
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117848
SCANS=3081
58.064999	2924485.0
58.068298	1579692.0
64.956497	777708.5
70.065201	946263.8125
72.044296	1436311.0
84.044098	1285623.0
93.699097	823357.375
98.059799	13290470.0
98.067596	1441041.0
100.075996	1261899.0
124.038597	849386.3125
126.054604	5867106.0
145.065308	2044485.0
147.080704	1487759.0
150.572693	792207.5
154.049606	13295980.0
165.019104	1675227.0
173.059998	1568090.0
173.4991	3215522.0
175.075607	2628356.0
182.082794	876321.125
187.074905	3448147.0
195.080399	1955116.0
201.054794	9530257.0
207.083893	1048456.0
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213.092697	1656415.0
219.067093	1483116.0
223.075607	1421492.0
226.063599	1745607.0
227.070999	1499882.0
235.077301	1318047.0
239.070908	3560938.0
241.086395	3869857.0
247.078293	1159354.0
250.062805	873897.875
251.072403	1518893.0
252.042099	4139527.0
253.085205	2579078.0
257.082214	1135354.0
263.071289	1193832.0
265.085999	1628153.0
267.065613	12019160.0
269.081299	5337593.0
271.493103	855642.625
278.05899	1680499.0
285.076691	2899865.0
293.08139	5638514.0
296.129395	1304291.0
297.075714	1450973.0
303.066711	893620.8125
306.053711	2376443.0
319.061188	1604735.0
321.076385	14234460.0
334.049591	1866686.0
337.071411	2547280.0
339.087097	7856907.0
349.07251	2597619.0
365.064087	1005898.0
367.08429	1510466.0
382.134491	1817023.0
392.117493	1841797.0
410.124512	8940828.0
428.135101	107343296.0
429.138885	4531337.0
445.161987	23702110.0
446.149414	1730052.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117850
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117850
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117850
SCANS=3082
55.0177	217009.59375
56.049301	153974.09375
58.062599	103904.5
58.064999	1407018.0
70.065002	152139.90625
72.044197	356130.6875
84.044296	483154.3125
94.959602	112716.296875
95.012604	215642.0
98.059799	4322847.0
100.0756	262647.59375
107.620003	106873.5
111.084801	104671.0
124.039597	146689.0
126.054802	1303243.0
137.0233	228300.203125
142.951096	116710.703125
145.064407	454023.8125
147.044296	108534.0
153.018295	137501.90625
154.049805	3282145.0
157.065201	148385.59375
165.018494	249956.90625
169.467804	113138.703125
173.059494	289303.6875
174.0681	179306.203125
175.074905	635853.875
182.045395	134843.0
187.074905	423949.0
192.066498	287454.3125
195.080399	269775.1875
198.352005	114258.601562
199.075104	203440.796875
199.574493	105639.398438
201.054703	1412041.0
211.076294	209402.40625
213.091797	218082.90625
219.064606	180729.0
223.075806	246450.90625
225.090607	188474.09375
226.062302	223985.5
239.070206	306005.1875
241.085693	305083.6875
252.042099	446703.59375
253.085907	218943.296875
265.085907	133517.59375
267.065887	601033.0
269.081207	317988.6875
279.494598	135630.203125
285.07431	153572.90625
293.080811	205983.796875
321.076599	306676.5
339.088715	178269.0
410.120911	162049.09375
428.134705	966137.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117852
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117852
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117852
SCANS=3083
55.017799	177325.296875
58.064899	1576185.0
70.064796	181496.796875
72.044098	276728.09375
81.329002	132912.90625
84.044098	599695.3125
98.059799	4184507.0
100.075401	334371.6875
114.054802	134156.59375
117.014198	119266.5
121.028397	180244.40625
126.054901	1471779.0
137.023193	257461.90625
138.735901	122162.601562
145.064499	419128.5
154.049805	3654168.0
165.018906	183044.40625
173.059601	166500.296875
173.497803	126165.796875
175.075195	643405.125
187.075195	480081.3125
192.066406	143359.59375
197.095596	138663.09375
199.0755	157908.203125
201.054596	1540361.0
210.076508	232934.703125
211.075302	150445.09375
213.091797	382651.8125
219.064606	207121.0
223.076401	225649.203125
225.090698	182526.203125
227.069107	163529.296875
239.070099	305744.40625
241.0858	516258.1875
250.4272	162447.296875
251.070602	180369.09375
252.041397	330141.5
253.0849	169840.09375
267.065796	793358.125
269.080902	430290.90625
293.081207	263233.59375
300.827698	137030.296875
321.077087	373372.90625
339.088501	216709.40625
428.133911	834885.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117854
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117854
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117854
SCANS=3084
55.0177	198412.09375
58.064899	1443222.0
59.2743	98695.492188
70.064796	222789.796875
72.044197	405900.59375
84.044098	469433.6875
92.069	114404.601562
95.012199	155287.59375
98.0597	4085674.0
100.075401	366858.1875
113.634399	109973.703125
124.038696	147637.40625
126.054604	1312539.0
137.023193	199177.5
145.064407	284549.1875
154.026993	142227.5
154.049698	3417904.0
154.062302	225353.40625
165.018005	321262.6875
171.081497	146875.90625
173.060196	216440.59375
174.0681	172758.09375
175.075195	521847.40625
179.086395	126047.203125
182.042801	137476.296875
182.080994	144225.703125
187.074707	397462.5
192.065201	183140.0
195.080002	259019.59375
199.075394	113577.796875
201.054596	1252765.0
211.075195	265463.90625
213.091293	242910.296875
219.064301	178830.90625
223.074707	175837.90625
225.089493	181083.296875
226.064301	138760.59375
227.069504	175945.90625
239.070801	287081.3125
241.086197	365246.3125
252.044006	303896.5
253.085602	114847.101562
257.836609	140451.0
267.065002	719362.125
269.080688	338829.90625
291.917908	124432.898438
293.081696	299139.59375
321.076385	554677.625
339.083588	273967.3125
350.48999	117213.101562
382.75351	143507.90625
389.053192	126194.296875
392.69931	115120.0
428.134186	753364.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117855
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117855
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117855
SCANS=3085
53.702999	139279.296875
55.017799	190038.0
56.049301	118172.796875
58.0625	118057.101562
58.064899	1279798.0
68.9972	144556.90625
70.064796	215766.90625
72.0439	149598.203125
84.043999	470909.8125
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100.075401	341306.59375
107.197998	115229.101562
115.493103	153460.0
124.039703	175838.90625
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145.064606	423660.90625
147.0802	160934.203125
154.049606	2951380.0
165.017899	287232.1875
172.060196	135093.5
173.059906	223958.90625
175.0746	471983.3125
184.7444	108659.296875
187.075394	400707.3125
192.066895	160321.0
195.081696	186081.0
199.074493	236685.40625
201.054199	1158609.0
210.076004	154552.09375
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213.091202	315892.90625
219.065506	196727.703125
223.074799	292977.3125
227.070404	167612.5
235.074493	194432.09375
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241.0849	382194.3125
252.041901	217644.796875
253.085693	346389.3125
267.065887	716217.375
269.08139	283146.90625
293.081512	314727.5
299.336487	188783.296875
321.076111	517631.5
339.085785	294817.8125
352.827606	132460.59375
392.117096	131495.59375
410.120514	165395.203125
428.133789	952935.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117857
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117857
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117857
SCANS=3086
55.0177	241863.203125
56.0494	139772.09375
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80.8564	111922.296875
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100.075302	326141.8125
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114.054703	130372.296875
124.038803	181177.5
126.054802	1344450.0
137.0233	197192.0
145.064697	424875.40625
147.080002	201978.203125
152.033905	122111.0
154.049698	3549005.0
160.989105	119655.703125
165.017593	316619.3125
172.060394	152594.40625
173.059998	316512.0
173.499298	153376.09375
175.075195	717983.875
182.080902	118482.601562
187.075302	552303.8125
192.063095	161897.40625
195.080704	240206.796875
199.075195	180793.90625
201.054794	1443998.0
210.076202	176863.5
211.074707	234221.0
213.091507	324774.1875
219.064499	203370.09375
223.075394	189723.59375
225.091705	134177.296875
226.063293	180728.0
235.077194	134278.296875
239.070496	353654.3125
241.086105	437272.59375
243.731201	142077.40625
251.069901	124065.296875
252.041901	317968.3125
253.087097	169552.796875
267.065399	964408.3125
269.080597	348774.40625
285.078796	135270.5
291.068207	148772.796875
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321.076202	490595.90625
339.087708	230475.703125
410.124512	154237.59375
428.134613	1076017.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117858
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxycycline Monohydrate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117858
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117858
SCANS=3087
133.629501	7137.890137
137.608902	6254.52002
142.426895	7348.240234
163.380997	8177.819824
170.080597	36223.839844
171.085098	18149.349609
173.514999	13423.080078
199.333603	10182.80957
199.352295	11869.370117
258.083893	9779.980469
268.068695	15803.429688
275.410889	9763.790039
276.571106	8724.099609
335.093506	9827.19043
336.09021	11579.240234
367.137512	48831.871094
382.101501	19584.230469
392.11261	23069.660156
409.148987	10469.740234
410.125305	30647.800781
425.681885	15776.700195
425.736389	10723.209961
427.15329	49246.761719
428.134796	23178980.0
429.137512	57680.679688
446.152008	248540.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117860
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxycycline Monohydrate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117860
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117860
SCANS=3088
125.3535	193232.40625
173.500198	498359.09375
179.559601	219091.703125
184.810196	222304.296875
192.940399	223216.5
195.533798	207473.90625
399.11441	338295.6875
427.153412	423518.6875
428.135712	157713792.0
429.139008	7746969.0
446.145813	2288443.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117862
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxycycline Monohydrate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117862
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117862
SCANS=3089
126.486801	138220.5
145.592499	138179.90625
152.013596	170301.40625
158.411804	150124.0
173.476395	624638.3125
272.140503	187204.796875
427.151886	384707.90625
428.13559	138880000.0
429.138702	8027208.0
446.146301	1757678.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117864
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxycycline Monohydrate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117864
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117864
SCANS=3090
118.3424	128844.601562
147.061905	160423.0
428.135803	117875296.0
429.139099	6915488.0
446.147003	1563540.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117865
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Doxycycline Monohydrate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117865
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117865
SCANS=3091
201.060806	27874.070312
203.364395	10281.650391
203.3992	10776.370117
203.423492	10905.509766
392.113892	41867.519531
410.12381	59889.078125
425.563293	30914.0
427.151489	100560.203125
428.135406	60552160.0
429.138092	1114847.0
430.733185	29245.060547
445.165802	30554.210938
446.163391	2546995.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117867
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117867
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117867
SCANS=3092
53.002499	215101.796875
63.0233	182174.5
65.033997	1098936.0
65.0383	30421390.0
65.042603	5246809.0
65.0448	1101222.0
93.033401	1070987.0
107.0494	234574.296875
110.036102	260408.40625
111.043701	41974620.0
111.0532	3515219.0
111.057503	1509650.0
121.028099	208944992.0
121.039001	62116120.0
121.049103	9203962.0
122.036903	218220.59375
150.055496	341266.8125
178.050995	341842.1875
196.060303	1027944.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117870
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117870
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117870
SCANS=3093
53.057301	505872.59375
65.034203	1371360.0
65.0383	34009480.0
65.042603	5966495.0
93.0336	1139150.0
97.168701	430306.3125
100.239799	442460.3125
111.043701	46669140.0
111.053299	4022548.0
115.162201	433111.3125
121.028099	254796192.0
121.0392	74566736.0
121.0494	11431950.0
136.794601	457676.1875
153.202393	446881.3125
178.050903	591690.375
196.060196	1789583.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117872
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117872
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117872
SCANS=3094
54.279598	466597.6875
58.0606	509900.1875
65.0383	28132210.0
65.042603	4608022.0
65.044899	1130359.0
84.435997	447174.3125
87.772697	523275.1875
93.033699	597596.125
111.043701	38101968.0
111.053299	3252128.0
117.426201	451529.8125
121.028099	190857408.0
121.0392	60714872.0
121.0494	8473901.0
163.302399	545377.875
190.649704	504412.1875
196.061798	1066301.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117874
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117874
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117874
SCANS=3095
60.610199	421529.0
64.628998	400442.8125
65.0383	18524680.0
65.042702	3142600.0
80.174797	403189.40625
91.906197	381111.6875
93.033798	660038.1875
111.0438	27508910.0
111.053299	2398969.0
121.028099	143357504.0
121.039299	43513180.0
121.0495	6463961.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117876
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117876
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117876
SCANS=3096
56.375801	299386.90625
65.038399	9988266.0
65.042702	1779417.0
71.604301	262447.90625
84.005501	232721.0
85.700798	245045.296875
93.033798	437790.59375
111.0438	13044880.0
111.053299	1235335.0
121.028198	67351824.0
121.039299	19931520.0
121.0495	3101703.0
122.9328	258563.0
134.2229	246410.296875
169.061905	256039.703125
183.903305	255239.0
187.633102	268486.1875
196.060593	711190.625
196.079498	265084.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117878
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117878
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117878
SCANS=3097
50.015499	10790.80957
51.023399	7012.410156
53.002602	18582.140625
63.023201	6173.240234
65.039001	44082.121094
76.031197	4284.279785
92.026001	6417.200195
93.033897	37012.238281
107.048897	259059.796875
107.058098	24617.779297
111.044098	13631.5
120.022102	7534.279785
121.028099	22244010.0
121.038902	1695206.0
121.043701	756803.375
122.031303	7238.580078
150.054794	314552.40625
150.069397	16256.519531
168.065399	37846.351562
178.049805	3357211.0
178.068604	160797.40625
178.076904	104785.296875
196.060501	3024069.0
196.082001	126667.5
196.091599	94068.039062
197.063293	26312.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117880
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117880
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117880
SCANS=3098
67.851402	360895.59375
81.844902	324554.09375
105.2267	382794.8125
107.049301	826734.125
121.028297	159714896.0
121.038902	6259152.0
121.043404	4384668.0
150.054703	1310121.0
168.065704	577446.1875
173.498306	629530.1875
178.050003	35381660.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117882
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117882
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117882
SCANS=3099
59.308498	474265.0
61.278	527413.625
75.194298	455769.59375
89.527702	444967.90625
93.969597	484222.8125
121.028198	50763360.0
121.038902	3601116.0
121.043602	1708498.0
127.873596	483568.40625
153.298599	492938.8125
169.527603	556433.3125
169.826202	476073.40625
178.049896	10897450.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117883
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117883
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117883
SCANS=3100
50.767399	182772.90625
56.5681	149875.59375
58.880501	168274.5
87.154701	158245.5
121.028099	8252776.0
121.038803	678566.625
155.843201	177518.09375
155.922501	183392.40625
161.228195	179181.296875
173.474899	337139.8125
178.049698	1906905.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117886
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117886
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117886
SCANS=3101
61.5858	27844.769531
65.038399	3549129.0
81.262497	29785.349609
92.269699	27969.119141
93.033302	218834.40625
110.652199	29024.099609
111.0438	5143465.0
121.028198	16318640.0
121.0392	2555054.0
134.059799	127307.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117888
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117888
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117888
SCANS=3102
59.874401	25822.349609
65.038399	3009220.0
70.642601	26857.349609
93.033501	204020.703125
111.0439	4341989.0
120.921402	25722.640625
121.028297	15071730.0
121.0392	2149855.0
121.3992	29433.849609
134.059906	147283.40625
192.9245	25446.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117889
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117889
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117889
SCANS=3103
65.0383	2522753.0
74.028999	30163.570312
93.033302	172699.296875
111.0438	3504051.0
121.028198	10591540.0
121.0392	1939409.0
127.453796	28719.509766
134.059906	123841.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117891
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117891
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117891
SCANS=3104
65.038399	2752014.0
93.033302	191487.09375
106.065903	24845.550781
111.0438	4435606.0
121.028198	13732970.0
121.0392	2233075.0
132.558701	27602.619141
134.059692	142379.59375
164.781204	24482.380859
166.751801	26659.730469
199.656998	25242.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117893
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117893
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117893
SCANS=3105
57.043999	24829.890625
63.982101	26505.380859
65.038399	2367839.0
71.111397	25160.769531
83.545502	26628.699219
85.574303	25420.640625
93.033203	186166.59375
106.065903	26368.089844
111.0438	3348458.0
121.028198	10265900.0
121.038902	1608936.0
134.059601	102511.0
152.741898	27605.539062
183.531998	27389.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117895
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117895
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117895
SCANS=3106
51.819099	16732.550781
99.536598	18849.650391
107.048798	68497.960938
120.855499	90485.070312
121.028099	7657083.0
121.157303	21598.289062
121.191498	19556.349609
121.206902	107545.0
121.218903	18386.660156
121.960899	18617.929688
129.774307	18929.089844
150.054901	66786.546875
176.162903	16331.540039
178.049805	956996.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117897
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117897
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117897
SCANS=3107
54.7019	23513.199219
107.048897	83549.453125
119.019798	23880.529297
121.028198	7955648.0
121.2174	32758.019531
130.162094	26732.300781
137.573395	28376.619141
150.054993	88463.273438
168.717896	25342.560547
178.049896	1014552.0
181.089798	24435.220703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117898
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117898
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117898
SCANS=3108
95.7043	18989.800781
107.048798	67463.539062
109.769897	20523.640625
120.848801	29605.050781
121.028099	8190044.0
121.2127	23479.869141
150.054504	71339.382812
178.049698	1088550.0
202.918701	19797.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117900
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117900
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117900
SCANS=3109
53.470501	29002.279297
83.3302	26754.380859
107.048798	77890.867188
120.853104	95080.5
121.028099	10694270.0
121.192596	33581.019531
121.209099	84186.75
135.958206	25078.599609
139.204697	27306.849609
139.232803	23885.310547
150.054901	111530.101562
174.641998	28485.310547
178.049698	1432499.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117901
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=m-Hydroxyhippuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117901
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117901
SCANS=3110
50.734001	20896.849609
51.202301	24815.029297
54.939899	20832.380859
104.9953	28997.070312
107.048897	62042.421875
120.8536	55534.589844
121.028099	6591762.0
121.1987	36317.46875
121.206802	37347.769531
126.539497	23629.919922
137.475601	22016.029297
150.054596	60637.859375
178.049698	873511.5
183.194107	24836.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117903
PEPMASS=232.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2271703 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117903
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117903
SCANS=3111
53.038502	656950.0
55.017601	5012074.0
55.021	1066859.0
55.054001	40662880.0
55.0574	8183741.0
55.059101	1710078.0
67.053902	2262278.0
69.069504	21236900.0
69.074303	3316387.0
76.039001	9631820.0
76.044502	1415573.0
79.054298	873583.125
81.069901	889459.875
83.079002	2271016.0
83.085197	67756920.0
83.0914	8653432.0
83.094299	2307556.0
87.080101	2283317.0
91.053902	1170370.0
92.723297	371720.0
93.069603	4165655.0
95.0494	887022.3125
95.085197	3459221.0
97.0644	1568515.0
97.1007	379667.6875
105.044899	576332.125
110.096497	1064553.0
111.080101	21953920.0
111.0896	1816553.0
111.980499	402949.40625
119.309799	426499.5
121.0644	1655478.0
122.095901	685205.1875
123.0802	3953881.0
129.090805	4203926.0
138.092102	887317.875
139.075195	5233500.0
140.106796	3680873.0
149.515106	385287.6875
151.075195	2009460.0
156.102097	1494147.0
157.0858	26167110.0
157.101807	1141781.0
159.091904	444448.5
168.101898	46871488.0
168.119202	2178463.0
168.126602	1506254.0
171.101395	2152716.0
175.096405	49527728.0
175.115005	2009085.0
175.123001	1540244.0
186.112396	39379900.0
186.132797	1588637.0
189.112106	3589024.0
196.096802	3917838.0
200.128998	482414.09375
204.123703	785677.3125
214.107498	34746280.0
218.141006	482034.0
232.117798	488107.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117905
PEPMASS=232.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2271703 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117905
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117905
SCANS=3112
51.523499	785140.875
55.017601	5411385.0
55.054001	49762320.0
55.0574	10191590.0
55.059101	2585863.0
58.027699	723838.1875
67.053902	2342188.0
67.057503	818884.875
69.069603	23446230.0
69.074303	3599469.0
69.076897	961541.3125
70.624001	868602.1875
75.056602	747882.125
76.039001	11275180.0
76.044197	1364034.0
79.054298	1578006.0
83.085197	78938200.0
83.0914	9980309.0
83.094299	2517730.0
87.0802	3264970.0
91.054199	1739809.0
93.069504	4415483.0
95.049301	1662071.0
95.085098	3141031.0
97.064903	1228845.0
103.054001	895847.6875
110.096497	968093.3125
111.080101	26062080.0
111.227303	817554.375
121.064903	1798233.0
122.096603	958977.625
123.080101	5988796.0
124.705803	699859.8125
129.090698	4854816.0
138.0914	1605428.0
139.075104	8422447.0
140.106903	3249985.0
151.075302	2140937.0
156.102203	1291019.0
157.0858	31617480.0
157.101395	1287355.0
168.101807	53650080.0
168.119003	2150033.0
171.101395	2123522.0
175.096405	61196080.0
175.115097	2410039.0
186.112305	45504432.0
186.133194	1810902.0
189.112503	3560495.0
196.097107	3812722.0
214.107498	40638240.0
218.140396	994904.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117907
PEPMASS=232.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2271703 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117907
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117907
SCANS=3113
55.017601	3435022.0
55.054001	38532752.0
55.0574	8306913.0
67.0541	1843913.0
67.057503	872943.375
69.069504	19876220.0
69.074303	3376685.0
76.039001	7882285.0
76.044197	1079596.0
79.054298	1024769.0
82.603302	673771.6875
83.085197	56782008.0
83.091301	7180980.0
83.094299	2477309.0
87.080399	1511276.0
91.054199	1381205.0
93.069397	4083929.0
95.049103	1607599.0
95.085403	3262474.0
111.080101	20540540.0
111.089699	1914585.0
121.064598	948224.3125
123.080002	3647905.0
129.090698	4021029.0
138.091202	902967.5
139.075104	6401028.0
140.106598	3255179.0
146.827194	738589.3125
151.074997	2215872.0
156.101395	2132814.0
157.0858	25053840.0
157.100998	1124347.0
168.101807	48038592.0
168.118896	2563150.0
171.1017	2084049.0
175.096405	48054912.0
175.114304	1870217.0
186.112305	39599840.0
186.132507	1556600.0
187.392502	698211.0
189.089096	621420.625
189.112	3128631.0
196.096695	3684765.0
214.107407	33690208.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117910
PEPMASS=232.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2271703 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117910
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117910
SCANS=3114
55.0177	2816219.0
55.054001	29028140.0
55.0574	5927241.0
67.0541	1849732.0
69.069504	14162950.0
69.074303	2459220.0
76.039001	5711615.0
76.044403	905313.5
76.642303	722732.3125
79.053802	788758.5
83.085197	46092560.0
83.0914	6278761.0
87.080498	1617134.0
91.0541	1047115.0
93.069603	2662267.0
95.049301	917557.375
95.084999	2605149.0
110.097603	845512.8125
111.080101	15129880.0
121.065102	1003762.0
123.0802	2944718.0
129.090805	3402308.0
139.075104	5641275.0
140.106903	2639492.0
151.075699	1570276.0
156.102203	1716714.0
157.0858	18745340.0
157.101196	868891.375
168.101898	33525850.0
168.118896	1363447.0
171.101303	1895829.0
173.476593	1546940.0
175.096405	38904808.0
186.112396	29114550.0
189.112	2468837.0
196.096497	2025421.0
214.107498	24758770.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117912
PEPMASS=232.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2271703 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117912
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117912
SCANS=3115
55.0177	1067772.0
55.020599	637864.375
55.054001	12666430.0
55.0574	2784186.0
57.0051	413902.09375
67.054398	631228.625
69.069603	7229089.0
69.074303	1220336.0
76.039101	3230534.0
76.044296	885158.625
76.877701	408788.90625
83.085197	19835900.0
83.091499	2493405.0
87.080704	1057162.0
93.070297	924560.8125
95.085999	820778.1875
97.064796	483406.90625
111.0802	6873279.0
121.065498	867291.125
123.080101	1357950.0
126.0746	535876.625
129.090805	1278618.0
139.074997	2280050.0
140.107498	910036.875
151.075699	1053032.0
157.085907	9237567.0
157.101196	580728.125
162.655899	451868.59375
167.663696	427263.6875
168.101898	17823200.0
171.101807	732845.8125
175.096497	18739450.0
175.114807	668513.6875
178.886703	418586.5
186.112503	15576250.0
189.112503	1621616.0
196.096497	1223303.0
196.741806	513072.1875
214.107498	13347140.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117913
PEPMASS=232.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2271703 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117913
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117913
SCANS=3116
69.070602	792391.5
77.106003	572391.625
83.893402	581704.3125
157.087402	1703618.0
161.109894	549776.3125
173.478806	1073236.0
185.046707	525573.8125
186.112305	3773178.0
211.348297	622586.1875
214.107498	479698688.0
214.132996	15727820.0
214.144196	12884010.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117915
PEPMASS=232.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2271703 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117915
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117915
SCANS=3117
67.348198	858584.875
70.701599	782947.375
83.605202	817709.1875
85.538101	818443.1875
109.645203	840356.625
144.925903	793907.1875
155.756393	875969.125
173.478302	1547508.0
186.112503	2585442.0
214.107498	268683008.0
214.132904	8672593.0
214.144196	7370698.0
239.562698	749133.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117917
PEPMASS=232.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2271703 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117917
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117917
SCANS=3118
77.596603	371334.59375
88.368202	344426.8125
90.1399	323012.1875
90.674301	319776.6875
90.730797	373984.40625
102.224899	370880.3125
107.695503	315966.59375
120.065804	427784.1875
173.473297	544886.625
184.276093	343218.8125
186.113403	500146.5
208.750305	408354.1875
214.107407	86292952.0
214.132904	2965983.0
214.143799	2225583.0
230.908905	374685.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117919
PEPMASS=232.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2271703 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117919
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117919
SCANS=3119
55.017899	978991.3125
55.054199	10817030.0
67.0541	489296.8125
67.229301	140590.0
69.065903	285565.8125
69.069801	5032271.0
76.039299	2180748.0
79.054298	245977.296875
81.069702	200374.90625
82.985703	193672.203125
83.085403	15791850.0
87.080399	497729.59375
91.0541	362650.40625
93.069901	887812.625
95.049103	299482.6875
95.085403	830282.8125
97.0644	187733.90625
99.967499	132366.5
110.096397	234572.90625
111.080399	4294091.0
121.065201	248567.203125
123.080399	871143.3125
129.081894	124091.398438
129.091095	903214.5
138.090698	199861.5
139.075195	1569764.0
140.106903	1168799.0
151.075607	514465.3125
156.102005	161954.40625
157.086105	5119342.0
168.101898	6193329.0
168.118195	301079.40625
173.499695	167925.203125
174.944107	136635.5
175.096497	5511600.0
186.112503	2746678.0
196.098602	177768.90625
207.894897	123702.703125
214.107697	1598918.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117921
PEPMASS=232.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2271703 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117921
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117921
SCANS=3120
55.0005	277129.6875
55.015202	154306.703125
55.017799	1385885.0
55.0541	13944070.0
55.109299	178081.296875
67.054001	691304.625
69.069702	6026601.0
76.039101	2635508.0
79.0541	346292.8125
82.985802	332450.3125
83.085297	18014030.0
83.187599	240978.203125
87.0802	606385.625
91.053802	270682.0
93.069603	986720.3125
95.048798	381572.1875
95.085297	1101724.0
97.0644	305481.59375
105.044403	147021.0
110.0961	336959.8125
111.0802	4909728.0
121.064499	389622.8125
123.0802	1034937.0
129.090698	1172533.0
138.091293	449440.8125
139.075104	1877981.0
140.106598	1391091.0
150.090195	211154.5
151.075195	591165.3125
156.101807	334814.1875
157.085907	7018129.0
168.101807	8033616.0
175.096298	7840582.0
186.112305	3345593.0
196.096802	275572.59375
199.683594	173625.796875
203.824097	141030.40625
214.1073	2192812.0
225.338394	139404.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117923
PEPMASS=232.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2271703 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117923
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117923
SCANS=3121
50.590302	152592.5
55.0177	1185095.0
55.0541	13153230.0
67.054001	656364.625
69.069603	5554211.0
76.039101	2219363.0
79.054001	306315.09375
81.069603	251766.5
82.985901	296749.09375
83.085297	15243230.0
83.187103	188771.90625
87.080299	499559.6875
91.054001	273864.0
93.069702	911600.375
95.048698	205429.203125
95.085197	1034164.0
97.064697	261492.296875
110.096497	336259.3125
111.080299	4605852.0
121.064598	273066.3125
123.0802	946797.375
129.090805	956073.8125
129.448395	137911.796875
130.094193	141790.59375
138.091293	511857.5
139.075195	1778013.0
140.106705	1195715.0
150.090805	196143.59375
151.075806	445640.0
156.101898	214559.40625
157.085907	6770178.0
168.101807	8523158.0
175.096405	7906691.0
186.112503	3030167.0
186.128296	217744.0
190.160599	169093.40625
196.096298	356011.90625
214.107697	2052414.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117924
PEPMASS=232.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2271703 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117924
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117924
SCANS=3122
55.000801	344465.59375
55.0177	879049.0
55.054001	8845279.0
55.108898	206125.703125
60.0476	141835.0
67.054001	302890.8125
69.069603	3680545.0
71.365601	136111.296875
76.039001	1454267.0
81.366302	163047.703125
82.536003	180208.5
82.986397	221809.0
83.085197	11130370.0
83.186798	262993.3125
87.080597	360165.90625
91.054298	359874.3125
93.069603	623503.8125
95.085297	469566.5
97.064598	194817.296875
110.096001	251039.296875
111.080101	2772547.0
121.064201	236736.09375
123.0802	566609.8125
129.090805	609731.1875
139.074997	1042563.0
140.106598	666250.1875
151.074905	377943.5
156.101807	199850.0
157.0858	4119927.0
168.101807	4074571.0
168.236694	168712.296875
175.079193	238117.40625
175.096298	4358276.0
176.169907	149315.703125
186.112106	1781226.0
193.390198	176222.5
196.097107	236342.09375
214.107407	1124699.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117926
PEPMASS=232.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2271703 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117926
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117926
SCANS=3123
55.000599	229593.703125
55.017799	582191.375
55.0541	7783393.0
55.1091	173826.40625
66.376099	113168.203125
67.054001	338644.40625
69.065804	191359.203125
69.069702	3755961.0
76.0392	1329021.0
79.049202	101577.203125
79.054001	199927.59375
82.257599	128402.0
82.986298	279867.09375
83.085403	9886940.0
83.187103	210119.5
87.080399	430566.1875
91.054001	171186.796875
93.069603	500184.8125
95.048798	140394.59375
95.085297	422997.1875
97.064697	194209.5
111.080399	2424661.0
121.064301	179516.90625
123.080399	506668.0
129.090897	596794.0
138.091293	218524.796875
139.075195	1131394.0
140.106903	773152.3125
151.076004	274159.09375
157.085999	2776260.0
159.517899	127650.5
168.102005	3679203.0
175.096603	3615741.0
186.112793	1582081.0
196.096893	197435.90625
214.107697	829227.1875
218.623505	107837.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117928
PEPMASS=232.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2271703 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117928
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117928
SCANS=3124
84.951797	90553.179688
94.003403	76724.070312
123.778297	84371.101562
157.087402	236274.796875
162.456207	95671.570312
168.101898	186535.796875
186.112503	1169646.0
214.107407	77654096.0
214.961304	104705.898438
214.983093	114063.898438
215.110001	178056.0
232.206894	81426.132812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117930
PEPMASS=232.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2271703 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117930
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117930
SCANS=3125
63.922699	117636.0
75.118599	109187.703125
83.135498	95751.53125
130.263504	130162.0
157.086105	127173.101562
168.102005	307196.8125
186.112305	1486745.0
202.056702	228.289993
213.691406	307771.40625
214.1073	91303800.0
215.108093	107261.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117932
PEPMASS=232.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2271703 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117932
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117932
SCANS=3126
59.488201	133868.296875
120.237198	138264.203125
157.086197	234586.59375
168.101395	267240.90625
173.514694	201774.0
186.112106	1204291.0
213.690903	385316.8125
214.1073	65901872.0
214.514801	260166.40625
214.535599	161490.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117934
PEPMASS=285.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=olmelin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117934
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117934
SCANS=3127
59.008301	743816.3125
59.610802	687553.3125
67.017899	915560.5
68.996803	1184493.0
74.556099	780909.5
79.054298	1004834.0
90.046097	2432030.0
95.049103	1244631.0
96.020599	1475650.0
103.054199	1756388.0
104.0951	684999.6875
105.044998	1028496.0
105.069801	1244332.0
111.007698	1219360.0
115.054199	1139808.0
118.041	8538001.0
121.028099	2156402.0
121.037399	826584.8125
121.0653	902726.1875
123.0438	7160906.0
124.015297	10075330.0
130.041794	1512770.0
131.050095	1367198.0
131.217407	808127.625
133.064896	4641732.0
135.043793	949168.6875
141.070007	2084347.0
144.057999	838629.125
145.065598	1811037.0
149.0233	9316798.0
152.010406	9302306.0
153.018097	10477130.0
158.036194	7479178.0
167.352493	752138.625
168.057007	2194449.0
169.065796	1438262.0
170.021103	16680620.0
172.052597	778209.1875
179.033997	2422253.0
184.036606	1983081.0
185.059494	2812266.0
186.067902	2654649.0
187.076401	1118083.0
196.052399	1108251.0
197.059799	6607068.0
211.076797	764711.3125
213.054901	26408460.0
213.647705	760929.875
214.062195	3556118.0
216.041901	1595409.0
217.359894	763684.1875
224.048599	855760.1875
225.054306	2646255.0
229.086304	13447020.0
241.050003	8130534.0
242.057602	17271660.0
252.042999	2190244.0
253.050095	13576540.0
257.083191	950732.1875
269.045013	16765080.0
270.052795	21705770.0
285.076385	279828608.0
286.080414	3223342.0
286.113495	952874.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117936
PEPMASS=285.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=olmelin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117936
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117936
SCANS=3128
58.683998	797731.125
64.516296	816420.3125
67.017799	1353589.0
67.021202	851362.5
68.9972	2065935.0
90.046204	2779318.0
95.0495	1188762.0
96.020401	1509137.0
103.054398	1084525.0
105.070297	1379495.0
107.049599	1183243.0
118.041	9548272.0
121.028297	2851137.0
121.0373	972776.8125
121.0644	1383612.0
123.0439	9438766.0
124.015297	10647840.0
130.041504	1804624.0
131.049896	900360.625
133.064804	4510639.0
139.039093	1230982.0
141.070007	1689113.0
149.023193	11974040.0
152.0103	9886861.0
153.018097	12124710.0
158.036194	8852244.0
159.079407	919000.6875
160.055496	779545.3125
163.038193	875968.8125
168.057205	2061410.0
169.065994	1537838.0
170.020996	19813700.0
171.044006	1500553.0
172.053497	913561.625
179.033798	2503657.0
183.081299	1791630.0
184.036499	1539878.0
185.059906	2564883.0
186.0672	3328170.0
187.076004	822247.125
196.052597	1639807.0
197.059906	5926671.0
213.054703	28871630.0
214.062805	3685399.0
216.042099	2079809.0
224.048706	1158357.0
225.054794	3025118.0
229.086304	19423840.0
241.049896	9215457.0
242.057602	20438280.0
252.043594	2046178.0
253.050003	16351500.0
269.045013	19172780.0
270.052704	29107980.0
285.076294	338073696.0
286.079498	5454448.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117938
PEPMASS=285.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=olmelin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117938
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117938
SCANS=3129
68.997002	1893610.0
82.105202	736395.8125
84.238297	675622.6875
89.0383	734969.875
90.046097	2294643.0
90.052101	781877.125
96.020798	1219407.0
103.054199	1477448.0
105.070198	1050288.0
107.049103	860668.125
111.008003	1357673.0
118.040901	10371960.0
119.0494	938171.1875
121.028198	2711034.0
121.064598	1048319.0
123.043602	9572871.0
124.015198	10967320.0
129.070297	819805.625
130.041504	1325055.0
131.049103	1608533.0
132.056702	733614.3125
133.064697	4778042.0
135.042694	684284.1875
139.039093	860005.875
141.070007	1600887.0
145.064804	1270451.0
149.023102	9281518.0
152.010193	8999456.0
153.017899	10861610.0
158.035904	10166060.0
163.039902	1029240.0
168.056702	2428490.0
169.065399	1162547.0
170.020798	19141650.0
173.059494	1086906.0
179.033707	2558926.0
184.036697	1591918.0
185.059097	2090402.0
186.067307	2680493.0
196.052597	1599290.0
197.059692	5841240.0
200.047501	1027042.0
201.055603	1100484.0
212.047897	976535.125
213.054596	29823260.0
214.061905	3937052.0
216.042099	1460359.0
225.054199	3490104.0
229.085999	14749440.0
241.0495	10468710.0
242.057205	19293410.0
252.041199	2893764.0
253.049698	14839120.0
257.082214	1074597.0
269.044586	17405880.0
270.052307	23984120.0
285.075989	275449984.0
286.079193	3469408.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117940
PEPMASS=285.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=olmelin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117940
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117940
SCANS=3130
68.997101	2059092.0
79.054398	1195851.0
80.967903	825022.125
90.045998	3212535.0
95.048798	854799.1875
96.020599	1295680.0
103.054398	1880316.0
105.045197	971763.375
105.07	1698834.0
106.3395	810185.1875
107.049599	954924.875
111.007599	1359339.0
118.0411	10602300.0
119.048698	849578.0
121.028999	1794176.0
121.065102	1718575.0
123.0438	8948757.0
124.015198	10565730.0
130.042694	880016.5
131.049194	1363844.0
132.057098	995608.1875
133.064407	4379748.0
141.070404	1029817.0
145.065201	1844301.0
149.023193	10705200.0
152.010406	11492690.0
153.018097	13732630.0
158.035995	8761496.0
158.072906	1215464.0
159.044403	1047945.0
161.059799	1027724.0
168.057297	1912169.0
169.065094	1644842.0
170.020996	19515370.0
173.060593	876929.625
179.033905	2922692.0
183.0448	1124901.0
184.036301	2135736.0
184.053406	1167054.0
185.059204	2774848.0
186.067993	2153280.0
196.052505	1108641.0
197.059494	6456233.0
201.054398	1494965.0
213.054794	29915250.0
214.0625	4489963.0
216.042099	1726688.0
224.047607	997003.0
225.054504	3441729.0
229.086395	18615300.0
241.050003	9287636.0
242.057495	21053240.0
252.042892	3295033.0
253.049896	17492630.0
257.080597	1189180.0
269.045013	20028060.0
270.052612	27762920.0
285.076294	354851008.0
286.079498	6784198.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117942
PEPMASS=285.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=olmelin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117942
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117942
SCANS=3131
60.985001	690905.875
67.017998	744972.0
68.997101	1348691.0
79.054298	1612894.0
90.046097	3037204.0
91.958504	650859.8125
96.020302	1821442.0
103.054199	1883195.0
105.07	1210985.0
107.049599	1470464.0
111.007896	887194.6875
118.041	9984989.0
119.049004	1131765.0
121.028099	2527463.0
123.043602	9156429.0
124.015198	11175440.0
130.041397	1648194.0
131.049606	1709995.0
133.064499	4185974.0
141.069794	1512186.0
144.056305	1070430.0
144.697495	791353.375
145.065308	1487509.0
149.023102	10553060.0
152.0103	10179880.0
153.017899	11778090.0
158.035995	8778905.0
159.043396	848136.625
168.056503	2711241.0
169.065506	1859089.0
170.020798	18088810.0
170.037796	950428.3125
173.060898	917552.625
173.497101	2548385.0
179.034103	2995865.0
183.083694	778420.375
184.036194	2534614.0
184.052704	877235.1875
185.059998	2961996.0
186.067703	2938102.0
188.548401	821997.6875
196.053299	1165487.0
197.059692	5281662.0
201.056	1332636.0
211.077393	1117436.0
213.054596	29447900.0
214.062103	3496601.0
216.042099	1537753.0
224.048492	1556800.0
225.053802	3024766.0
226.062607	1237867.0
229.085999	15779400.0
241.049606	10622830.0
242.057404	19536880.0
252.042099	2801860.0
253.049805	14995610.0
269.044586	17039440.0
270.05249	25812060.0
285.076111	290621504.0
286.079895	4556674.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117944
PEPMASS=285.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=olmelin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117944
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117944
SCANS=3132
75.805801	579718.875
101.835403	630742.6875
107.049599	1282809.0
118.041298	1137560.0
121.028198	1162241.0
123.0438	20302210.0
124.0149	2038822.0
139.038696	1725624.0
149.023193	12518060.0
152.0103	9865494.0
153.018097	7003793.0
163.040298	765065.0
167.034302	823598.625
170.020905	14389420.0
179.033997	7860997.0
184.037506	1497741.0
201.054703	1255456.0
215.071701	968659.8125
226.478195	623042.125
229.086197	27203940.0
229.112503	971604.6875
242.058502	1173528.0
252.041901	5803884.0
253.050003	23048480.0
255.065201	2335964.0
257.081085	7919589.0
258.184814	692779.8125
269.0448	9864343.0
270.052612	60579608.0
271.056793	844176.8125
285.076202	279273408.0
286.07959	4964538.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117946
PEPMASS=285.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=olmelin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117946
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117946
SCANS=3133
73.238602	922850.875
107.0495	1417044.0
118.042198	905150.0
123.043701	26722890.0
124.015198	2354538.0
131.049698	1077787.0
139.039795	1740474.0
147.044403	1331695.0
149.023102	13511080.0
152.0103	10792540.0
153.018097	7364403.0
159.481293	1018877.0
163.039795	1105426.0
167.034103	1192940.0
170.020798	18466950.0
179.033905	9611128.0
184.037506	2115552.0
215.070404	2043705.0
229.086197	32784280.0
252.042297	8867222.0
253.049896	31060520.0
255.067993	1812106.0
257.081207	9749013.0
269.045013	12248690.0
270.052612	71525104.0
285.076202	327463296.0
286.079315	4145244.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117947
PEPMASS=285.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=olmelin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117947
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117947
SCANS=3134
76.830704	916346.0
92.652397	814758.3125
100.899498	812211.625
107.049301	923193.8125
117.6959	832525.375
123.0438	20650450.0
124.015198	2840879.0
139.039001	1803050.0
147.043594	1019490.0
149.023193	11816250.0
152.010406	9732924.0
153.018097	6427462.0
163.040405	1280128.0
170.020905	16427350.0
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285.076202	284076000.0
286.080292	5009617.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117949
PEPMASS=285.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=olmelin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
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INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117949
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117949
SCANS=3135
94.347504	788217.5
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270.052704	44892300.0
285.076294	189960304.0
286.0802	4167644.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117950
PEPMASS=285.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=olmelin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117950
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117950
SCANS=3136
80.226997	691050.0
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270.052612	28680250.0
285.076294	117076704.0
286.079712	2123973.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117952
PEPMASS=285.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=olmelin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117952
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117952
SCANS=3137
50.015301	9990.509766
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285.075104	5180431.0
285.520203	9680.980469
286.07901	29568.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117954
PEPMASS=285.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=olmelin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117954
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117954
SCANS=3138
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285.0755	3905270.0
286.079498	29728.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117955
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117955
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117955
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285.075806	1564439.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117957
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00006117957
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117957
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117962
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117962
SCANS=3145
52.337002	16442.460938
61.789501	15884.629883
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66.892303	14797.700195
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134.035995	50286.03125
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149.132294	34169.671875
151.038605	116715.203125
151.075104	171703.796875
161.059601	393603.3125
161.132507	42031.730469
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177.054504	2216568.0
177.073196	116051.0
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178.058105	56179.0
179.071503	19566.630859
193.066101	40918.871094
210.068298	23788.830078
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217.088501	22409.529297
219.065506	162620.796875
221.059402	67903.203125
225.091293	135339.796875
238.064102	23410.289062
245.081207	320074.5
253.086197	274481.1875
254.094299	29817.769531
259.096802	74487.65625
285.11261	852271.3125
285.150085	31496.480469
286.117493	25311.470703
299.131104	34664.839844
336.101593	21430.080078
369.134491	400491.1875
369.352509	143467.296875
370.134888	21481.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117964
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117964
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117964
SCANS=3146
54.6586	12441.25
56.164902	10529.44043
67.054398	18331.669922
68.997299	16655.019531
69.07	19596.550781
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89.0383	98769.046875
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119.049301	26170.179688
119.085602	21380.480469
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128.689194	11001.30957
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136.051605	98472.28125
137.059494	87419.210938
145.028198	764413.0
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147.116592	52052.851562
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151.075302	132215.296875
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172.133301	38458.410156
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175.148102	18518.529297
177.054596	1538700.0
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178.0578	31093.039062
182.073303	15411.75
189.163498	13018.900391
193.065201	32649.050781
210.069107	29995.769531
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219.065506	104754.398438
221.059906	46800.820312
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238.060394	13724.259766
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246.0849	12487.620117
253.086105	197802.203125
254.093796	16305.69043
259.097107	31134.609375
285.112701	605531.5
286.117096	18431.019531
287.284393	11586.650391
288.565399	10635.389648
299.128693	47060.300781
323.372894	10881.620117
355.161407	11903.849609
368.151215	13158.0
369.134308	333793.40625
369.352905	135771.203125
370.134491	14840.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117966
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117966
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117966
SCANS=3147
57.07	13801.339844
66.240402	10743.070312
68.9972	15619.900391
69.069801	14496.019531
74.559799	10578.110352
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80.289299	11137.839844
81.069702	28699.599609
83.085503	13844.879883
89.0382	109546.398438
91.053802	34562.089844
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130.625504	12135.709961
133.101501	13926.44043
134.036804	20576.25
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136.051697	81003.148438
137.059494	60499.511719
145.028198	657005.375
146.035797	41792.390625
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149.059494	168643.09375
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161.059692	270309.90625
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163.039902	26792.300781
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172.132904	33748.738281
173.498703	19955.679688
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177.054596	1260607.0
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178.059204	24623.150391
183.756104	11449.330078
193.065598	31696.570312
210.067993	18706.380859
213.055801	17805.480469
219.065201	93369.71875
221.059296	49716.160156
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225.091293	63847.800781
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245.081207	131276.0
253.086105	147005.40625
254.093094	15611.019531
259.098297	24211.900391
285.112701	421667.1875
299.129303	14360.209961
327.185699	13487.769531
337.14801	14826.0
345.746399	11767.160156
355.158905	23774.109375
369.134399	213723.5
369.242493	20589.779297
369.30069	23779.919922
369.352509	69708.390625
370.141296	14552.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117968
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117968
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117968
SCANS=3148
55.0541	9427.549805
63.219398	8681.589844
64.995399	8735.94043
65.884102	10069.830078
67.0541	11938.459961
68.997101	10595.5
79.054001	15654.849609
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81.070099	18333.779297
83.049202	9315.910156
89.0382	85873.78125
90.3591	8501.44043
91.054001	29709.970703
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93.069702	13468.620117
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103.054802	11356.709961
105.069901	13055.169922
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117.033203	292097.6875
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119.048599	9214.549805
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136.051697	73658.257812
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172.132706	30320.939453
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177.054504	1156020.0
177.073105	52893.5
177.080902	35029.570312
178.059097	20577.689453
182.073502	11642.290039
193.065796	21017.019531
210.068893	21187.439453
213.054199	25390.099609
213.074997	8736.509766
219.065506	75956.421875
221.059601	40454.820312
225.091095	62364.28125
227.070694	17761.310547
245.0811	144564.703125
253.086105	139473.5
254.093796	17234.75
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281.121887	14286.639648
285.11261	455822.0
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299.128815	28279.720703
355.158508	30954.439453
369.134308	222041.796875
369.179901	9738.009766
369.192596	11112.040039
369.239807	8550.330078
369.296814	30095.810547
369.353088	67533.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117970
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117970
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117970
SCANS=3149
96.926697	4842.990234
98.373497	5348.589844
115.054001	247700.703125
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319.097412	51650.339844
323.12851	65287.261719
325.144714	370353.1875
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333.11261	39215.5
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352.134308	12039.719727
369.134613	1648369.0
369.217987	43322.128906
370.138214	1892519.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117972
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117972
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117972
SCANS=3150
115.055099	162049.203125
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191.070404	123248.5
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281.075592	137690.5
283.097504	483875.5
284.109711	175768.796875
285.112915	19078760.0
285.151093	667050.875
285.168488	493935.5
286.115906	627964.125
297.114288	140470.296875
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300.131989	191996.796875
311.091614	603301.8125
323.127899	230640.296875
325.144714	793562.8125
351.123505	1538189.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117974
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117974
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117974
SCANS=3151
115.054802	225980.703125
139.290497	144400.796875
143.048798	782474.875
143.060303	292205.09375
145.028	758034.1875
145.0392	171180.796875
151.038803	2183868.0
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153.403198	172864.703125
161.059799	2999935.0
161.075897	175443.203125
173.4758	481302.3125
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177.054504	9433094.0
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178.058105	206901.90625
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283.096802	462712.5
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325.145386	842720.1875
341.14151	298999.09375
351.123688	1492322.0
353.450409	226566.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117976
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117976
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117976
SCANS=3152
96.755997	90758.992188
96.902	109383.0
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105.056503	115449.5
115.053497	223343.90625
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134.141907	157580.09375
134.885605	151685.5
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143.048904	568287.8125
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161.059799	2352174.0
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219.065399	1851195.0
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245.125	1136712.0
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283.100586	272038.59375
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286.118011	317215.3125
299.128815	4327077.0
311.094299	388713.1875
325.145508	643746.875
351.124207	1387369.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117977
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117977
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117977
SCANS=3153
96.1521	76055.890625
102.6213	73645.789062
107.685402	77317.453125
113.064598	71791.539062
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143.048996	501830.09375
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184.916794	122342.203125
193.050003	225501.703125
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213.054794	1052719.0
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219.065308	1616189.0
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245.081207	33511240.0
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245.124603	920738.875
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256.143005	150566.09375
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285.112915	13650880.0
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311.093109	324921.0
319.100006	138775.703125
325.144409	651191.625
351.123505	973698.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117979
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117979
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117979
SCANS=3154
55.017799	123845.0
63.023201	128139.796875
65.038498	30645.369141
68.993103	52622.289062
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181.064102	144386.40625
182.072296	267684.90625
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186.054596	3220181.0
187.057602	81661.382812
191.070297	58663.769531
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194.071106	76646.296875
195.044403	51833.648438
199.075104	106527.796875
201.054001	54270.050781
203.069901	382985.5
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285.111786	2961494.0
297.06781	43125.511719
299.127106	134414.203125
369.132996	254350.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117982
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117982
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117982
SCANS=3155
63.155399	361274.8125
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75.893501	406609.3125
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253.086502	2220347.0
285.11261	5817202.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117984
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117984
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117984
SCANS=3156
68.997101	559931.625
75.141403	397939.6875
89.038498	6036985.0
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285.111908	2936267.0
319.604187	459498.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117985
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117985
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117985
SCANS=3157
52.1679	255248.703125
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253.083893	484624.09375
285.112793	1338227.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117987
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117987
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117987
SCANS=3158
53.383701	173912.5
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253.085007	388850.3125
285.113007	833955.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117989
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117989
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117989
SCANS=3159
149.561203	190068.40625
151.038406	378135.09375
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285.113007	4144581.0
299.129211	1249061.0
325.145691	311901.90625
351.121704	260886.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117991
PEPMASS=369.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117991
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117991
SCANS=3160
98.899101	5376.899902
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325.143402	53810.539062
351.123291	74264.476562
357.195801	8350.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117993
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117993
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117993
SCANS=3161
108.861702	5412.140137
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129.001404	5938.689941
143.048706	51374.101562
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217.086395	67075.023438
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299.12851	323069.3125
309.116913	10373.400391
311.091614	22543.410156
323.128387	10539.19043
325.144714	48404.371094
351.123993	84308.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117995
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117995
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117995
SCANS=3162
103.479301	6069.810059
108.114502	6189.600098
109.442802	7034.290039
137.059006	8687.799805
143.048904	29732.580078
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217.085999	53195.578125
219.065308	102857.703125
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283.097504	16938.679688
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286.115204	11560.889648
295.202301	131204.59375
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317.640411	10816.969727
325.143097	39275.550781
341.138611	15103.910156
351.123505	69142.96875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117997
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Curcumin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117997
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117997
SCANS=3163
104.3675	5863.22998
134.626205	7670.459961
143.048996	24194.630859
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151.039001	81517.640625
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161.059692	105832.101562
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172.133194	214132.40625
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325.144409	31553.070312
351.125214	46056.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117999
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117999
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006117999
SCANS=3164
55.0541	307990.8125
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382.205994	308543.90625
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465.286804	982915.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118001
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
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INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118001
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118001
SCANS=3165
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465.287292	742702.375
495.043213	89618.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118003
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118003
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118003
SCANS=3166
51.3437	102423.0
55.0541	276471.90625
55.056702	89122.609375
59.228001	84030.101562
64.294296	84966.1875
66.268997	95657.601562
67.054001	403944.8125
69.069801	250496.296875
79.053802	306038.90625
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81.069603	940044.8125
82.228798	88121.390625
83.085701	196895.796875
85.064499	408850.09375
91.053802	494799.90625
93.069397	882701.375
94.436699	80621.273438
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105.069603	1049043.0
105.078102	113250.5
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108.0112	317397.40625
109.100899	788729.375
115.806999	82680.75
117.070198	128581.0
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121.1008	1493623.0
121.456001	93720.75
123.080101	110504.898438
123.116699	260247.59375
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131.085403	571888.125
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171.117203	189804.203125
173.132202	567971.625
173.5	282817.09375
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183.117294	139715.0
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199.148605	432915.8125
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203.179092	383467.09375
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211.566803	80168.570312
213.164001	445905.40625
215.179596	1656504.0
217.160004	192438.203125
222.0802	166031.203125
225.163803	321745.8125
227.179993	274834.6875
229.158997	343904.1875
229.195206	378784.90625
231.174698	137159.5
234.0793	141236.203125
239.179306	328186.5
241.195297	172529.59375
243.1745	255327.90625
243.210693	247143.40625
245.187393	101661.0
248.094604	122666.101562
253.196198	115604.796875
254.203796	128160.703125
257.191406	215310.796875
262.110504	248479.5
274.109894	111254.296875
276.127289	100269.898438
288.127502	440570.90625
297.259308	176038.203125
300.126709	123258.601562
302.142395	286112.0
314.145996	192404.703125
316.159698	153209.0
321.257996	1246966.0
322.260803	101743.296875
328.158813	130083.0
331.441498	88527.546875
339.268707	2269896.0
342.177612	110282.796875
354.175293	311604.5
356.190613	196121.703125
367.246796	97796.476562
368.191406	133282.296875
382.205597	304187.6875
454.822205	98117.742188
464.283905	16606020.0
465.287201	1018747.0
482.294312	168552.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118005
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118005
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118005
SCANS=3167
55.0541	244534.203125
67.053902	326221.8125
69.069801	183577.5
78.237396	85468.03125
78.357399	75509.453125
79.0541	338348.6875
81.069504	1050280.0
83.085297	260396.203125
85.064598	248810.5
85.069901	93360.96875
88.290901	84134.273438
91.053902	491195.59375
93.069603	924929.125
95.085197	1140118.0
95.092598	109663.296875
97.100403	123330.398438
104.266502	86632.132812
105.069603	965698.875
105.078201	112228.5
107.085197	1309448.0
108.010902	361614.5
109.100998	768616.125
117.069901	117289.796875
119.085297	1197534.0
121.100899	1258920.0
123.080002	105497.703125
123.116501	219003.5
125.095398	72446.648438
126.021698	6500178.0
126.032997	466075.40625
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131.095703	156360.5
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137.096405	193838.59375
143.085403	214523.0
145.100906	925174.875
147.116699	1514303.0
149.0961	193063.0
149.132401	1282368.0
151.112	123188.601562
155.085693	162893.40625
157.100998	263301.1875
159.116592	1024993.0
161.132401	1590616.0
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163.147903	470688.09375
165.938507	75569.359375
169.101501	151904.59375
171.116898	299180.3125
171.131104	83427.5625
173.132294	464864.5
173.500702	192173.796875
175.111496	348886.3125
175.147903	1079003.0
177.127396	765532.125
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183.116806	248588.203125
185.132599	540671.125
187.148193	490346.8125
189.127594	363849.5
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197.132904	222297.703125
199.148193	459083.3125
201.163803	2323161.0
203.143097	210777.40625
203.179596	293359.59375
205.159897	112094.703125
208.063904	1610574.0
211.148193	524589.125
213.164093	403393.0
215.144608	119974.101562
215.179596	1925289.0
217.158493	283651.3125
217.196793	115115.296875
222.080002	204561.40625
225.164505	266089.8125
227.179306	221186.0
229.158997	324021.59375
229.195007	278953.8125
231.173996	239263.0
239.179306	355645.3125
241.194397	191253.90625
243.176407	96092.640625
243.210693	340324.6875
250.112793	98517.632812
251.179398	102169.296875
253.197205	131904.203125
254.204605	101951.0
257.189911	296698.5
262.110291	278587.1875
265.195801	110630.203125
274.111694	179739.203125
276.12851	125890.101562
288.127289	501075.5
297.259186	130186.601562
300.128601	151251.203125
302.1427	313105.59375
314.142914	286911.0
316.160187	134795.5
321.258209	991097.3125
328.160614	120196.398438
339.269012	1985786.0
342.174713	152887.09375
354.174103	346306.8125
356.191711	149352.796875
358.205688	85525.46875
368.191406	146948.59375
382.206207	264531.6875
464.284302	15258400.0
465.236115	77027.539062
465.287689	863420.0
472.071686	97709.726562
482.30011	83313.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118006
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118006
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118006
SCANS=3168
55.0541	227338.5
65.039001	98167.101562
66.378998	70686.320312
67.054001	345039.09375
69.069801	166576.90625
77.857697	69222.09375
78.0821	83918.976562
79.054001	368134.09375
81.069504	939663.375
81.0756	176647.203125
83.085197	281506.3125
85.064499	288530.40625
85.069901	99633.132812
91.053802	384444.1875
93.069603	895321.125
95.085197	924689.8125
97.101196	99321.757812
105.069603	872465.8125
105.751198	70449.921875
107.085197	1178985.0
108.011101	339327.90625
109.1008	690119.625
117.069901	121746.796875
119.085197	1089764.0
121.100899	1105330.0
123.117104	176744.296875
125.0961	191776.203125
126.021698	6739574.0
126.032997	505409.5
126.0383	242908.5
128.369995	86226.679688
129.069595	95769.078125
130.208206	75214.828125
131.085205	442640.09375
133.100906	1314895.0
133.113007	75285.046875
133.684799	73591.820312
135.116592	1066804.0
135.183197	89954.539062
137.095901	263093.3125
137.106796	69705.921875
143.085602	252012.796875
145.100998	925936.875
147.116699	1487772.0
149.096497	151419.296875
149.132507	1116303.0
151.113007	100472.601562
155.085693	192021.0
157.1008	291218.0
159.116699	1187654.0
161.132401	1301645.0
163.111496	458531.0
163.147598	344506.8125
169.101898	167432.296875
171.117004	280684.6875
173.096405	96498.132812
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175.111893	302360.09375
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183.117004	148765.90625
185.132294	503605.0
187.147995	518952.0
189.127502	336983.5
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203.143799	149680.40625
203.179001	322241.90625
208.063995	1750318.0
211.148102	497508.0
213.164093	338333.5
215.145203	130445.898438
215.179703	1717664.0
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222.0802	196138.703125
225.163895	278654.40625
227.179993	210745.40625
229.158798	454820.90625
229.194901	363890.1875
231.1754	162019.09375
236.096405	121316.203125
239.180099	289692.09375
241.195099	142107.703125
243.174896	168261.296875
243.210297	281307.8125
245.190094	142894.90625
251.181503	103254.101562
253.196106	183591.0
254.205307	99847.21875
257.190399	254190.90625
262.111511	323094.09375
265.196014	76285.78125
274.112091	134315.296875
276.130005	147679.40625
288.127411	468311.0
297.260712	163495.203125
300.129791	110372.601562
302.142609	387026.90625
314.142609	232020.5
316.159607	178994.0
321.258514	1193693.0
328.1586	151733.59375
336.163208	81349.109375
339.269012	2064586.0
340.273407	161411.09375
342.175201	142830.796875
354.174103	293633.0
356.191498	157175.5
368.19101	144448.203125
382.20401	259883.59375
464.28421	16255410.0
465.287292	1017588.0
482.291992	157130.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118008
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118008
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118008
SCANS=3169
173.474304	292579.5
464.131989	227719.203125
464.2854	36216568.0
465.289093	2680773.0
482.296509	38235860.0
483.299591	1880166.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118010
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118010
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118010
SCANS=3170
186.425201	95212.09375
259.968903	92703.460938
464.132385	259190.796875
464.286102	34995232.0
465.289795	2621484.0
482.297089	38428300.0
483.300415	1880013.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118011
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118011
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118011
SCANS=3171
144.576096	80539.4375
202.0746	3207.75
302.220612	120001.0
464.277893	37106168.0
465.281097	2740382.0
482.288605	38662500.0
483.291595	2048953.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118013
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118013
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118013
SCANS=3172
154.490707	49793.328125
173.473999	198123.09375
230.519806	59744.390625
246.349197	68565.84375
258.218811	61748.601562
464.286407	29925150.0
465.289703	2219900.0
482.297394	30032430.0
483.300598	1763634.0
509.580109	71884.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118014
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118014
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118014
SCANS=3173
165.895599	68644.023438
166.935394	90962.882812
173.5009	255063.5
180.203796	64631.21875
189.298996	82620.382812
197.644196	68522.046875
219.350998	75613.789062
298.161407	75483.71875
298.204803	88301.492188
319.639496	91299.796875
450.203186	93629.742188
464.284485	27771020.0
465.287811	2108600.0
482.295502	30237070.0
483.298706	1595233.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118016
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118016
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118016
SCANS=3174
55.0541	84432.59375
57.069801	10917.080078
65.038498	9914.419922
67.054001	93736.0625
69.069702	41671.761719
79.054001	82516.65625
81.069702	244834.40625
83.085297	68337.96875
85.064598	77821.296875
91.0541	103571.601562
93.064003	14758.179688
93.069702	212240.40625
95.049004	21131.0
95.085297	247621.796875
97.0644	12493.370117
97.100899	20698.919922
105.069702	208961.5
107.085403	288254.8125
108.011299	63135.699219
109.064598	15698.900391
109.101097	192853.40625
111.079803	9765.919922
117.069901	27412.619141
119.085403	243777.5
121.100998	273661.3125
123.0802	21118.800781
123.116699	46830.789062
125.096199	30011.460938
126.021797	1399969.0
131.085495	104208.796875
133.101105	258060.40625
135.116699	209132.5
137.095703	34429.011719
139.111404	7817.069824
143.085602	35148.898438
145.101196	179192.40625
147.116699	260138.0
149.095993	32359.830078
149.132507	191345.296875
149.146103	6481.399902
151.111404	20290.869141
155.084793	14887.849609
157.101196	42640.980469
159.116898	197375.40625
161.0961	16459.099609
161.132599	241493.796875
163.111893	76398.828125
163.148102	61827.230469
169.101501	28090.609375
171.116898	40916.109375
173.132599	77569.679688
173.519501	9925.870117
174.903107	11826.0
175.111893	49733.539062
175.148193	190363.40625
177.127304	125857.601562
177.164795	13889.709961
183.117706	19012.179688
185.132706	74766.3125
187.148193	66017.507812
189.127197	44994.171875
189.163803	90552.429688
191.143097	34483.878906
197.132706	27778.949219
199.148407	48072.839844
201.164001	303434.5
203.1436	25910.050781
203.179794	35141.230469
208.064102	184951.796875
211.148697	63098.039062
213.164093	43892.429688
215.179794	183918.40625
217.1586	15384.950195
217.195206	13275.80957
222.079895	17914.929688
225.164307	33591.050781
227.179703	17867.019531
229.159103	37974.96875
229.195206	37646.949219
231.174301	16354.639648
236.094498	12434.620117
239.179504	29436.330078
241.194595	11194.540039
243.037003	8340.719727
243.175705	19446.910156
243.210098	20034.119141
248.096405	10330.089844
257.190002	12784.150391
262.111298	17602.439453
288.128113	20849.439453
302.144104	11308.19043
321.259003	51744.011719
321.868591	10049.980469
339.269196	65486.058594
341.34259	9809.919922
414.493591	9781.009766
414.553711	11401.80957
464.28479	41853.648438
498.145508	9852.639648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118018
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118018
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118018
SCANS=3175
55.054001	79571.476562
57.069698	14696.929688
67.050697	7844.490234
67.053902	98309.820312
69.069603	41744.589844
79.053902	105881.898438
81.069504	257253.5
83.049103	10474.679688
83.085197	62479.261719
85.064499	91275.640625
91.049202	8356.610352
91.053902	92326.132812
93.063904	15412.889648
93.069603	214916.40625
95.085197	255187.90625
97.064201	12583.219727
97.101097	14161.349609
105.069603	189226.203125
107.085197	290652.6875
108.0112	70759.859375
109.064796	15069.610352
109.100899	166274.90625
111.080902	10969.450195
117.069504	33387.890625
119.085297	242859.5
121.100899	229709.296875
123.0802	17804.779297
123.1166	52517.230469
125.095703	20297.669922
126.021698	1442395.0
129.069702	13954.69043
131.085297	109206.703125
133.100906	272725.5
135.0802	13684.759766
135.116592	241955.796875
137.095505	42039.449219
143.085403	44401.878906
145.100906	169099.40625
147.116592	281817.6875
149.095901	33329.640625
149.118805	8931.240234
149.132294	186322.796875
151.111603	30097.740234
155.085999	18750.349609
157.101105	44959.710938
159.116806	192168.09375
161.095795	16128.589844
161.132401	238411.796875
163.111694	82374.992188
163.147995	74595.546875
169.101395	24019.949219
171.116592	39146.640625
173.132599	77453.523438
175.111603	45463.679688
175.148102	198980.203125
177.127396	113808.398438
177.162796	14893.169922
183.116394	29802.380859
185.132294	68800.710938
187.147995	60727.710938
189.127304	41262.03125
189.164001	94730.070312
191.143204	38633.5
197.132401	24381.279297
199.147995	54203.601562
201.163895	287119.3125
203.143402	27050.320312
203.179398	36723.199219
208.063995	176196.796875
211.1483	53760.300781
213.163696	38455.46875
215.179596	156983.5
217.158096	19478.580078
222.078903	21972.089844
225.164307	23184.669922
227.179398	25897.660156
229.158798	33172.78125
229.195602	24019.910156
239.179703	29152.039062
243.174103	23765.669922
243.211197	19588.490234
254.202301	8808.269531
257.190796	16510.710938
262.109985	15725.769531
265.195892	10361.05957
276.126099	12029.929688
288.127289	19254.949219
297.258911	8955.990234
302.143311	11957.209961
321.258911	45417.699219
339.269012	58642.589844
414.577698	9995.780273
464.284698	57330.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118019
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118019
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118019
SCANS=3176
55.054001	70892.898438
57.069698	13270.280273
66.138	7096.140137
67.054001	90211.609375
69.069603	38674.5
72.472801	8362.19043
73.179298	7715.089844
79.053902	96689.320312
81.069504	234612.90625
83.049103	9996.650391
83.085098	67703.820312
85.0644	60074.410156
91.048897	9807.80957
91.053902	102042.703125
93.069504	173638.203125
95.048897	12150.400391
95.085098	224849.0
97.065102	9975.709961
97.100899	11227.530273
105.069603	191127.09375
107.085197	253720.203125
108.011101	57522.160156
109.064697	13090.759766
109.093399	12498.950195
109.1008	163774.09375
110.113403	8238.339844
111.080498	18964.289062
117.069504	29170.529297
119.085197	226950.796875
121.100899	245025.40625
123.080002	20587.669922
123.116302	46102.578125
125.096397	15413.19043
126.021599	1342066.0
129.070404	12566.080078
131.085297	92602.453125
133.100906	243558.59375
135.080093	14519.540039
135.116501	225544.203125
137.095901	34990.859375
143.085098	29924.279297
145.100998	143861.5
147.116501	268830.0
147.129898	15433.110352
149.095993	20458.339844
149.132202	186352.59375
151.111893	20767.740234
155.085098	9616.240234
157.100906	47325.859375
159.116699	163594.0
161.097107	14657.030273
161.132294	226641.90625
163.111603	80603.953125
163.147995	75589.140625
169.101593	23613.880859
171.116592	39476.160156
173.096695	8795.669922
173.132401	76999.726562
175.111496	57913.878906
175.147903	166165.59375
177.127197	93820.023438
177.164307	14327.820312
183.116394	17075.570312
185.132202	74174.6875
187.147995	85351.132812
189.127197	42325.609375
189.163696	108067.0
191.142395	22537.960938
197.132401	24390.429688
199.148499	42301.75
201.163696	297810.1875
203.143204	23316.830078
203.179596	36463.460938
205.157196	11525.110352
208.063705	179253.796875
209.132599	12429.019531
211.148407	60365.03125
213.163895	30380.789062
215.179504	184191.09375
217.159195	16633.470703
217.194397	11445.139648
222.0793	13680.339844
225.163406	35219.230469
227.180298	20047.919922
229.158905	31580.919922
229.195999	30472.220703
234.080505	10173.669922
239.180099	14817.389648
241.195297	12071.240234
243.211395	28872.710938
257.191498	17535.0
262.111511	13628.259766
265.195404	9807.400391
288.125702	20910.259766
297.257111	12185.219727
300.123291	9508.370117
314.143585	9442.5
321.259003	46516.648438
339.269287	74688.960938
414.487793	12275.570312
414.543793	11832.599609
464.28479	54480.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118021
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118021
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118021
SCANS=3177
55.053902	78926.890625
56.753601	8343.870117
57.069698	10006.55957
67.053802	100781.0
69.069504	34200.859375
77.038002	9357.799805
79.053703	84281.703125
80.952301	8283.94043
81.069298	264451.59375
83.0485	10385.389648
83.084999	66524.789062
85.064301	67177.28125
91.053802	95316.710938
93.069298	209859.40625
95.0485	9789.330078
95.084999	253812.0
97.101097	13256.089844
105.069397	199126.40625
106.366302	8020.669922
107.084999	253717.40625
108.010902	68485.703125
109.0644	15026.330078
109.0933	11991.120117
109.1007	175399.40625
111.0802	12712.55957
117.069298	27965.949219
119.084999	253207.59375
121.1007	229800.703125
123.079803	23281.960938
123.116402	45712.789062
125.095596	23791.839844
126.0215	1374728.0
129.069794	13278.209961
131.085098	94932.03125
133.100693	272803.90625
135.080002	15217.230469
135.116302	230222.09375
137.095703	31095.929688
137.774902	8110.390137
143.085007	41661.269531
145.088806	10931.080078
145.100693	160983.203125
147.079697	10166.160156
147.116302	271673.1875
149.095795	27479.699219
149.132004	184536.203125
151.111603	27821.210938
155.085403	24949.539062
157.100601	55101.648438
159.116394	192769.59375
161.132095	248245.796875
163.111206	76612.148438
163.147797	65227.980469
169.100494	31891.070312
171.116196	57986.179688
173.132095	81517.960938
175.111496	42650.121094
175.147598	164723.40625
177.126999	107254.101562
177.163101	12401.530273
183.116394	37260.539062
185.132095	76852.6875
187.147705	71121.507812
189.126602	42575.050781
189.1633	89104.109375
191.142593	40012.71875
197.131897	33111.339844
199.147797	45592.390625
201.163498	285279.09375
203.143402	25562.220703
203.179092	30829.220703
208.063507	167500.90625
211.147797	51985.039062
213.163193	35620.050781
215.142899	18910.429688
215.179092	177018.203125
217.158997	12224.080078
217.194107	10700.950195
222.078506	23532.349609
225.164093	21843.269531
227.178894	23070.560547
229.159103	19771.830078
229.194901	23250.339844
231.173294	17161.099609
239.179703	24794.640625
241.194595	12659.790039
243.174606	13233.099609
243.209702	29605.699219
257.18869	14302.900391
262.111206	13998.410156
276.126709	15559.320312
288.126007	20404.759766
297.26001	12510.549805
314.141113	12186.599609
316.159393	11320.450195
321.25769	51742.628906
326.269501	8673.469727
339.268585	57911.800781
464.283997	55303.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118023
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118023
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118023
SCANS=3178
55.054001	74045.34375
57.069599	11724.040039
61.613701	7785.149902
65.028397	7679.669922
67.053802	104407.5
69.069504	42267.441406
77.791702	8598.0
79.053802	85225.25
81.069504	219962.0
83.085098	49060.96875
85.0644	74218.273438
91.053802	81233.992188
93.063599	14040.259766
93.069397	196982.796875
95.049004	14484.849609
95.084999	239230.703125
97.100998	19775.410156
105.069504	191682.0
107.085197	255053.90625
108.0112	70970.40625
109.064903	13960.719727
109.1008	158483.296875
111.0802	13696.160156
111.116302	8690.549805
117.069397	25727.320312
119.085197	237022.203125
121.1008	229634.703125
123.079903	22548.230469
123.116501	35723.121094
125.096001	19772.080078
126.021599	1318766.0
131.085098	72241.53125
133.100906	252731.09375
135.080704	12607.139648
135.116394	204331.59375
137.095795	35586.339844
143.085205	34858.558594
145.100906	147546.5
147.080795	8822.259766
147.116501	234521.296875
149.095505	31171.470703
149.132202	190252.5
151.111206	23113.009766
155.085297	16830.810547
157.100906	49205.28125
159.116592	177281.09375
161.132294	201031.796875
163.111496	79126.203125
163.147903	58639.679688
169.101105	24588.980469
171.116196	37435.519531
173.132294	75983.570312
175.111206	50252.058594
175.147903	170624.59375
177.127197	101367.101562
183.116394	20156.060547
185.132507	58095.191406
187.148193	66015.960938
189.126999	38065.511719
189.163406	95041.03125
191.141403	20677.599609
197.132706	24649.900391
199.148102	46123.210938
201.163803	273185.3125
203.142395	17091.839844
203.179306	28805.839844
206.0495	10871.219727
208.063797	152660.203125
211.147995	51647.570312
213.163696	39448.101562
215.179398	159149.40625
217.159195	18869.179688
222.078796	17219.279297
225.163696	16955.339844
227.180099	16819.089844
229.158401	28421.410156
229.195297	29243.060547
231.174103	19850.310547
239.179504	22515.609375
243.2108	19092.080078
254.203705	10874.040039
257.189697	12415.450195
262.110901	12968.110352
288.127014	22293.929688
316.157501	9675.30957
321.257904	51538.390625
339.26889	63454.589844
414.59201	12972.75
414.647095	10287.129883
464.2836	42395.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118024
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118024
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118024
SCANS=3179
160.497498	6855.089844
160.917099	7469.240234
173.520004	7632.359863
207.1633	8661.75
219.990707	7819.450195
410.407806	20065.859375
410.468994	17325.300781
462.966614	14536.230469
464.284607	4543790.0
465.287689	90803.953125
480.897705	14967.549805
482.295013	5424729.0
483.298401	107080.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118026
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118026
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118026
SCANS=3180
137.383804	6991.359863
145.442596	6581.029785
248.071396	7907.279785
296.802399	10127.269531
299.912506	8364.469727
369.3992	9200.290039
410.453796	13690.719727
462.963104	26500.429688
464.284698	5072888.0
465.287506	124510.5
465.577301	13208.889648
465.649597	10308.139648
480.896393	36253.589844
482.295013	5866866.0
483.298187	136932.0
483.662994	19089.699219
483.740112	17361.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118028
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tauroursodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118028
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118028
SCANS=3181
137.669998	5847.52002
150.876099	8621.230469
173.517807	9332.839844
256.139008	9557.459961
259.625885	7093.419922
332.045807	8382.400391
399.350006	9518.019531
410.383392	19399.259766
462.953308	11643.450195
464.284912	4521578.0
465.287811	100119.601562
482.295288	5344096.0
483.298798	108697.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118030
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118030
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118030
SCANS=3182
53.013199	11126.719727
55.0285	340458.59375
55.031898	61441.949219
56.036301	86521.4375
56.0397	13595.360352
57.044498	63702.5
60.0513	596199.375
60.055	17193630.0
60.0588	3015533.0
60.060799	660670.8125
68.018997	143801.59375
68.023598	4239257.0
68.028198	635535.875
68.030502	147923.40625
69.044296	17686.529297
70.039398	57329.191406
70.886497	7996.200195
71.054703	1317903.0
71.059601	37994208.0
71.064598	5427911.0
71.066902	1374137.0
71.2379	14512.429688
85.050003	9782752.0
85.056503	1117670.0
85.059502	366459.3125
86.058899	10531.589844
88.085999	7094811.0
88.092903	771634.375
88.096001	242879.5
96.054703	290668.3125
96.062401	28270.949219
99.065804	9899.589844
100.075302	12206.05957
113.0812	3593738.0
113.090897	273927.40625
113.095299	125357.898438
130.107605	25635780.0
130.119705	1628696.0
130.124603	894070.125
148.038498	8766.700195
170.0961	15429.870117
171.149399	10034.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118031
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118031
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118031
SCANS=3183
55.0289	4057164.0
56.036701	6297087.0
56.040001	1128925.0
60.051601	4525092.0
60.055401	128336304.0
60.0592	21079830.0
60.0611	4940495.0
64.323097	454294.0
64.4646	483382.40625
68.024002	19101230.0
68.028603	2598817.0
69.672897	484578.59375
70.444298	776269.3125
71.055199	6144423.0
71.059998	181421792.0
71.065002	24375130.0
71.067299	7271614.0
85.050499	41960200.0
85.056999	4391360.0
85.059998	1623172.0
88.086601	31247510.0
88.093399	3279597.0
92.010002	604169.8125
96.055298	1548984.0
113.081802	21231110.0
113.091797	1665295.0
124.8088	485202.5
130.108505	166667600.0
130.120499	9422115.0
130.125504	5807989.0
167.712402	550839.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118033
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118033
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118033
SCANS=3184
51.529301	1213117.0
55.028999	2277421.0
56.036598	4531514.0
57.748299	1136197.0
60.055401	70678680.0
60.0592	11251880.0
65.979897	962192.5
68.024002	14621360.0
71.059998	109664800.0
71.065002	14719360.0
71.0672	3287610.0
80.126999	927428.875
85.050499	22782480.0
85.056999	2675228.0
88.0867	17481480.0
88.093201	1612496.0
113.081802	11543330.0
130.108505	105328304.0
130.120407	6171487.0
130.125702	4001915.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118035
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118035
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118035
SCANS=3185
55.029202	1347617.0
56.0368	2036507.0
56.0396	727923.375
59.9021	635406.8125
60.055401	38378940.0
60.0592	6574148.0
65.351501	589540.125
68.024002	5101888.0
71.060097	55373460.0
71.065002	7539930.0
71.067299	2024040.0
72.108299	677778.8125
73.567596	629315.625
85.050598	13026080.0
85.0569	1165754.0
88.0867	10942850.0
113.081902	6254285.0
114.544899	690762.8125
130.108597	49074860.0
130.120499	2849375.0
153.444305	787343.1875
172.525803	683659.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118037
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118037
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118037
SCANS=3186
56.1646	3038.26001
60.055401	128324.796875
60.059299	20982.519531
66.274002	3747.879883
83.043098	4029.889893
84.044197	12459.290039
84.081001	7354.27002
85.050598	30455.099609
88.0867	13077.900391
113.081902	31790.179688
149.571503	3870.52002
173.496399	13832.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118039
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118039
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118039
SCANS=3187
50.9454	3370.23999
60.055401	118692.0
60.059299	18095.849609
73.098999	3716.800049
84.044098	15181.570312
84.080399	10966.740234
85.050598	30365.029297
88.086601	15738.009766
105.348801	3365.26001
113.081802	28477.789062
118.025902	3810.899902
118.775002	3919.72998
147.259506	3208.449951
148.975006	3525.22998
165.975998	4431.399902
167.316406	4090.570068
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118041
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118041
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118041
SCANS=3188
60.055401	105256.296875
60.059299	17717.050781
71.060303	4072.389893
84.044197	16066.459961
84.080803	7426.589844
85.050499	30937.369141
88.0868	14985.110352
88.092102	3749.679932
112.075699	3812.97998
113.081902	21104.179688
115.014297	3705.199951
119.205902	3618.23999
128.0383	5706.410156
130.580704	3871.73999
142.508606	3730.300049
148.975998	4825.720215
150.7276	4049.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118043
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118043
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118043
SCANS=3189
60.055302	116560.296875
60.0592	21315.029297
71.059898	5458.669922
74.096397	4731.779785
84.043999	18190.669922
84.080597	10698.599609
85.0504	26581.679688
88.0867	11277.209961
88.092201	3675.090088
111.5914	3444.350098
113.081802	25377.529297
128.038193	4956.27002
147.965103	4923.310059
159.704803	3715.530029
162.435104	3724.790039
164.111404	4947.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118045
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118045
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118045
SCANS=3190
55.137299	3859.929932
60.055302	99283.953125
60.0592	15761.669922
75.473297	3357.290039
84.0439	13934.839844
84.081001	6555.660156
85.050499	25800.679688
88.086601	10974.209961
88.0924	3332.139893
102.119904	3599.590088
102.562302	3578.439941
113.081802	20147.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118047
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118047
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118047
SCANS=3191
55.028801	11050.740234
56.036701	14921.490234
56.0494	7922.899902
59.0602	14911.099609
60.055302	469371.40625
65.664597	4116.290039
67.2285	3613.01001
67.746201	3781.879883
68.023903	71437.84375
71.059998	668542.125
84.044502	4394.25
84.080299	24433.009766
85.045303	7393.850098
85.050499	137822.09375
88.086601	112061.296875
88.111801	3406.310059
96.055801	4663.569824
100.0476	3252.780029
113.081703	54457.359375
118.642502	3817.350098
119.097099	3190.030029
130.108398	252632.796875
130.158493	8253.240234
132.553207	3633.810059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118049
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118049
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118049
SCANS=3192
55.0289	14400.179688
56.036701	20153.070312
56.049301	8750.290039
59.0602	15164.150391
60.055401	481935.3125
68.024002	71986.789062
71.060097	677978.375
84.080399	28520.419922
85.050598	142577.796875
88.086601	101889.898438
90.804901	3552.47998
91.959099	3211.600098
92.388603	3238.25
96.055496	5792.049805
103.174599	3931.679932
105.342102	3262.679932
113.081902	47476.859375
121.587402	4300.410156
130.108505	260105.40625
130.159195	7693.609863
145.030197	3526.51001
173.517502	7839.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118051
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118051
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118051
SCANS=3193
50.319901	3233.189941
55.0289	8753.230469
56.0341	2789.22998
56.036701	22962.820312
59.0602	14879.450195
60.055401	438979.5
65.699402	3597.23999
68.0205	3945.620117
68.024101	72460.3125
71.060097	612112.3125
71.0672	16033.169922
74.987503	3235.72998
76.344803	3642.969971
84.080704	22855.119141
85.050598	133610.0
85.394203	4186.120117
88.0811	6657.879883
88.0867	99173.828125
101.991798	4052.330078
113.074303	4183.339844
113.081902	49382.058594
130.108597	235813.5
130.158997	11350.480469
151.999298	3291.47998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118053
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118053
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118053
SCANS=3194
60.055401	1400589.0
65.572701	14003.110352
67.895302	14326.179688
71.060097	47651.789062
72.361198	12959.290039
77.377098	13667.740234
85.050598	335947.3125
88.0867	140799.40625
95.826202	13706.370117
106.609703	13501.070312
113.081802	238097.40625
147.994797	16382.660156
169.101898	12560.419922
173.515793	30773.919922
202.095901	330.820007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118055
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118055
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118055
SCANS=3195
50.834301	11985.480469
59.636299	11717.910156
60.055401	1343669.0
71.060303	32245.560547
76.607597	13054.150391
82.0895	16215.379883
82.954597	13260.519531
84.080498	18754.919922
85.050499	270330.5
88.086601	126415.5
113.081703	200750.796875
193.162598	12635.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118057
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118057
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118057
SCANS=3196
52.428799	12733.129883
60.055302	1178766.0
71.059998	31585.429688
74.010902	10065.009766
84.080597	21151.660156
85.050499	218036.5
88.086601	114270.5
113.081703	181690.0
173.519104	12558.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118058
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118058
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118058
SCANS=3197
52.206902	10350.780273
60.055401	968180.1875
60.563202	10588.219727
70.822601	9796.620117
71.060097	29202.640625
77.008301	10665.129883
81.064598	9139.80957
83.4179	11117.580078
84.080399	12932.209961
85.050598	206694.796875
88.086601	134119.90625
91.171097	9825.080078
98.323997	9879.209961
113.081802	136806.203125
202.095993	288.950012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118060
PEPMASS=130.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Metformin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)C(=N)NC(=N)N
INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118060
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118060
SCANS=3198
52.5252	7945.75
60.055401	890060.1875
60.773102	7096.689941
71.060097	24943.330078
82.006798	12266.69043
83.116501	9123.509766
84.080597	14879.629883
85.050499	190173.09375
88.086601	84676.84375
113.081802	126303.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118062
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=salicylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118062
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118062
SCANS=3199
50.0154	248247.09375
51.0229	1032188.0
53.002102	966055.0
55.017899	398697.8125
63.0229	245795.40625
65.0383	105582896.0
65.042603	15348560.0
65.044701	4376722.0
67.0541	332905.0
77.038399	536082.125
83.049103	253618.09375
92.049301	590271.625
93.033203	14921700.0
93.040604	1346440.0
95.048798	24799900.0
95.056503	2221388.0
95.0597	1001884.0
102.034103	540629.5
105.044403	5186055.0
111.0438	21264290.0
111.053398	1491102.0
111.057503	918928.875
120.020599	230825.09375
120.044098	2107406.0
121.028198	325886304.0
121.039001	55095900.0
121.0485	11112200.0
125.060097	431418.1875
130.039795	1643565.0
138.054794	161745296.0
138.067902	8112149.0
138.073303	5886119.0
139.038803	3183310.0
173.494995	347815.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118064
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=salicylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118064
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118064
SCANS=3200
51.023201	1402343.0
53.0023	1725775.0
61.058399	918301.375
63.0228	894050.125
65.034103	6696623.0
65.0383	181279008.0
65.042702	29968340.0
65.0448	6857594.0
75.022903	917100.8125
92.049599	982676.3125
93.033203	25228810.0
93.040298	2693955.0
95.048798	38882472.0
95.056503	4103358.0
100.916801	680767.6875
102.033699	1247186.0
105.044296	9339572.0
111.0438	34257900.0
111.0532	3134350.0
120.044601	2468604.0
121.028198	546909504.0
121.0392	105359104.0
121.048798	20773600.0
125.059799	1024613.0
130.039993	3083702.0
138.054794	269095200.0
138.067902	16616160.0
138.073502	8370356.0
139.038696	5823401.0
180.008896	791688.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118066
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=salicylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118066
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118066
SCANS=3201
51.0229	2772409.0
53.002602	1545393.0
65.034103	6039406.0
65.0383	168790592.0
65.042702	25380720.0
65.0448	6194867.0
71.746002	1138784.0
77.038399	1593478.0
84.287201	1238244.0
93.033203	26813310.0
93.040298	2382669.0
95.048897	41132768.0
95.056198	4185659.0
105.044296	5983580.0
111.0438	34730860.0
111.053101	3138827.0
120.043999	3543624.0
121.028198	556318528.0
121.0392	98583248.0
121.048698	18899970.0
129.046707	1417952.0
130.040695	2147925.0
138.054794	256755808.0
138.067993	13953840.0
138.073395	7644951.0
139.038803	6030639.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118068
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=salicylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118068
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118068
SCANS=3202
65.033997	3676730.0
65.0383	105184600.0
65.042702	15525140.0
65.044701	3848413.0
69.116302	1143073.0
71.438301	1165648.0
75.642799	1135587.0
77.116699	1160704.0
93.033203	17717810.0
93.040398	1480593.0
94.646599	1240245.0
95.048798	25966880.0
95.056198	2650928.0
105.044403	5991786.0
111.0438	23537640.0
111.0532	1803909.0
114.9739	1188530.0
121.028099	368575616.0
121.0392	62453120.0
121.048698	12357020.0
138.054794	181945200.0
138.067902	10154020.0
138.073502	5620427.0
139.038803	4108090.0
149.919495	1519707.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118070
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=salicylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118070
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118070
SCANS=3203
51.1819	640953.375
52.364101	695804.5
65.0383	59602840.0
65.042603	9083985.0
65.044899	2869736.0
93.033203	7190875.0
93.914703	700900.1875
95.048798	12811270.0
95.056198	1392000.0
98.232201	672781.875
105.044296	2394114.0
111.043701	11738570.0
120.044502	756716.5
120.823196	697856.0
121.028099	179556000.0
121.0392	34195512.0
121.048798	6450038.0
138.054794	89148248.0
138.067795	4877164.0
138.073593	2911539.0
139.038406	2171033.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118071
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=salicylamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118071
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118071
SCANS=3204
58.242901	698315.3125
61.411301	612358.8125
63.554901	604851.125
95.048798	17826530.0
95.056297	1731901.0
121.028099	493571008.0
121.039001	39298400.0
121.043701	17194630.0
138.055405	1446334.0
139.038803	1727867.0
150.643799	632066.3125
159.221207	622555.875
161.629898	646193.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118073
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=salicylamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118073
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118073
SCANS=3205
65.933296	1620568.0
94.876503	1565172.0
95.048698	10558090.0
105.795097	1925073.0
121.028099	334623296.0
121.039001	22258170.0
121.043503	11644950.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118075
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=salicylamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118075
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118075
SCANS=3206
53.7117	1107668.0
57.8279	1235198.0
61.780399	1192362.0
95.048698	4575620.0
121.028198	154257104.0
121.039101	10499810.0
155.3535	1411497.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118077
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=salicylamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118077
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118077
SCANS=3207
69.6008	548948.625
95.048798	1996751.0
121.028198	68098248.0
121.039001	4522522.0
121.043602	2069184.0
136.959793	535953.1875
163.668396	500075.09375
191.463806	489599.90625
191.779999	459914.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118079
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=salicylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118079
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118079
SCANS=3208
51.022701	62873.988281
51.894501	21772.869141
53.001999	42732.261719
58.014099	28106.400391
61.7869	22363.490234
65.0383	5233919.0
65.383904	25869.779297
77.0383	78517.03125
84.780098	22834.509766
93.033203	720676.625
93.039398	44940.5
95.048798	1079089.0
102.033203	33627.429688
105.044502	155913.296875
106.064903	33132.808594
111.0438	846697.5
119.1763	25778.0
120.043602	49543.660156
121.028099	13071360.0
121.038696	1326589.0
130.039993	37306.191406
138.054596	3955857.0
139.038605	98368.523438
167.285095	25740.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118081
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=salicylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118081
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118081
SCANS=3209
65.038399	722346.1875
77.0383	9610.519531
93.033302	111985.398438
95.043297	9852.299805
95.048897	121923.898438
105.044899	14653.910156
111.0439	96714.898438
120.045097	10334.820312
121.028198	1632999.0
121.0392	178101.0
138.054794	464635.1875
139.0392	16399.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118082
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=salicylamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118082
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118082
SCANS=3210
56.697201	7934.080078
57.365299	7548.350098
57.429001	8262.709961
95.048798	170055.703125
107.729599	8740.669922
120.847	8147.5
121.028198	3894516.0
139.038803	11447.540039
198.582794	9336.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118084
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118084
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118084
SCANS=3211
54.033901	1702390.0
55.0289	51911672.0
55.032299	9268225.0
55.1698	961203.875
66.4468	926919.625
67.028801	33053160.0
67.033401	4735584.0
69.044502	57985540.0
69.049202	7744353.0
70.028297	2773931.0
70.032402	1139700.0
79.029198	1081885.0
83.024101	1625961.0
96.055298	40579560.0
96.062897	3653783.0
97.039398	7985611.0
108.953003	922041.375
109.027901	1013813.0
115.116699	910570.3125
124.050201	517480096.0
124.0616	31514260.0
124.066101	17794510.0
142.060898	123860496.0
142.080307	4355110.0
149.046906	1037751.0
156.077896	2034735.0
163.0616	952316.3125
181.071899	829336576.0
181.091003	33656140.0
181.099701	26647610.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118086
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118086
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118086
SCANS=3212
51.849998	2021937.0
55.0289	57021408.0
55.032299	11112180.0
67.028801	43027100.0
67.033203	6797852.0
69.044502	65550620.0
69.049202	9607026.0
70.0289	2854550.0
77.4767	2177593.0
79.028503	2105343.0
96.055298	43729712.0
97.039398	9740304.0
100.818802	1952207.0
111.964302	2154784.0
122.959801	2020207.0
124.050301	619742592.0
124.0616	39577072.0
124.0662	20328770.0
142.060898	144227600.0
156.077301	3459436.0
169.8255	2295424.0
181.071899	968559104.0
181.091202	40945472.0
181.099594	28768100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118088
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118088
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118088
SCANS=3213
55.028801	47638240.0
55.0322	7389470.0
67.028801	35017420.0
67.033096	4881249.0
69.044403	62785872.0
69.049202	8989390.0
83.023804	2351393.0
96.055199	42420120.0
96.066399	3032329.0
97.039398	9931611.0
124.050201	559000576.0
124.061501	34902088.0
124.066101	20045720.0
142.060898	119720800.0
181.071793	838796992.0
181.091003	34327300.0
181.099792	26552870.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118090
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118090
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118090
SCANS=3214
55.0289	25723920.0
55.0322	4010609.0
67.028801	21315200.0
67.033203	2988303.0
69.044502	35208288.0
69.049103	4799212.0
71.709503	1832043.0
96.055298	24923790.0
96.063004	4708411.0
97.039902	4873045.0
109.174797	2232023.0
124.050301	294310912.0
124.061699	19951500.0
124.0662	9020647.0
131.670593	2412545.0
142.061005	67323048.0
158.137497	2124731.0
163.829498	2178288.0
165.329498	2099248.0
181.071899	467166304.0
181.091202	19671260.0
181.099594	13874390.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118092
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118092
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118092
SCANS=3215
53.865898	1554826.0
55.028801	15850640.0
55.032101	2951425.0
67.028702	9481529.0
69.044403	18853450.0
69.049004	2498518.0
82.325699	1359622.0
96.055298	13782460.0
103.008102	1385345.0
116.7202	1479595.0
119.900398	1245825.0
122.415497	1468013.0
123.439796	1441677.0
124.050201	166446800.0
124.0616	11472620.0
124.066101	5414134.0
131.6521	1675734.0
142.060898	36368432.0
158.4953	1605906.0
175.245407	1518737.0
181.071793	271499008.0
181.091095	12232050.0
181.099503	8256193.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118093
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118093
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118093
SCANS=3216
61.200901	88815.117188
69.044998	148694.703125
96.055099	233800.5
109.027802	110774.0
124.050301	76686912.0
124.0616	4742514.0
124.0662	2512502.0
128.935593	91854.820312
142.060898	65384312.0
142.0746	3421163.0
142.0802	2129485.0
144.066101	139778.40625
149.046097	184390.40625
150.031204	134467.296875
152.355194	87851.9375
156.076508	535651.625
163.0616	465945.8125
168.040497	104751.296875
173.475998	330269.3125
181.072006	116191504.0
181.091095	4523447.0
181.099594	3739212.0
205.145996	75514.953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118095
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118095
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118095
SCANS=3217
100.889397	1523467.0
122.757896	1926953.0
124.050201	211385600.0
124.0616	12315210.0
124.066002	7909273.0
142.060898	176437696.0
142.0746	9231133.0
142.080597	4929202.0
142.503998	1764429.0
163.0634	1705562.0
181.071899	53614792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118096
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118096
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118096
SCANS=3218
61.341801	2213487.0
124.050301	97507968.0
142.060898	85141456.0
181.072006	26766530.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118098
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118098
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118098
SCANS=3219
50.3284	1314174.0
63.279301	1188399.0
69.057297	1397584.0
75.760696	1348839.0
93.814301	1487461.0
124.050201	35940780.0
142.060806	27041660.0
144.003693	1151409.0
164.586304	1451396.0
166.545105	1466596.0
173.496201	2705640.0
181.071899	6803373.0
181.087906	1347236.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118099
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118099
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118099
SCANS=3220
54.021198	20217.080078
54.033699	88796.320312
55.0289	3024934.0
55.033699	75478.460938
56.012901	41915.699219
58.028599	11423.330078
66.3666	10614.709961
67.028801	1965233.0
69.044502	3475489.0
70.028503	169114.296875
73.5289	9496.160156
79.0289	58677.128906
79.147202	10300.120117
81.044502	55687.890625
83.023804	43688.679688
84.031502	14225.620117
96.055397	1627263.0
97.039398	342608.1875
107.024399	16767.300781
108.055397	16188.650391
109.0271	45153.46875
116.954002	9832.530273
123.6651	26552.679688
123.6763	21606.400391
124.0504	19081330.0
124.426498	22526.349609
124.437798	28848.890625
137.082001	17409.550781
141.054092	10611.580078
142.061096	3545604.0
144.065704	11765.299805
149.045898	41077.898438
150.030106	23765.560547
156.089905	9937.110352
163.0616	75805.09375
168.039001	12077.070312
180.3936	21637.060547
180.412506	15752.919922
181.072098	14348400.0
181.735703	20448.699219
181.754593	13659.709961
202.078705	888.320007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118101
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118101
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118101
SCANS=3221
54.033699	165360.59375
55.028801	5478505.0
67.028801	4100224.0
69.044403	6837858.0
70.028503	242041.59375
81.044502	142743.703125
92.158897	99644.320312
96.048798	207102.703125
96.055199	3793150.0
97.039299	560561.1875
124.050201	42392120.0
135.935699	93941.953125
135.947906	90424.15625
137.082397	133400.59375
142.060806	7538063.0
149.046707	105897.0
163.0616	146075.796875
165.077301	147737.90625
181.071793	26739860.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118103
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118103
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118103
SCANS=3222
55.028801	9892765.0
56.328499	204739.5
67.028702	6825385.0
69.044296	11287820.0
70.028297	481039.5
71.756599	187176.40625
74.912201	238550.296875
76.2659	207721.0
96.055099	5678496.0
97.039101	1203259.0
101.555199	205113.796875
109.027	405158.1875
124.050201	65791940.0
142.060699	12840100.0
142.072006	373329.1875
167.290497	210469.703125
168.363907	212692.40625
173.517593	454339.09375
181.071701	52443340.0
187.958603	245780.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118105
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118105
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118105
SCANS=3223
51.723202	207748.90625
54.033699	222195.90625
55.028702	5957635.0
55.0336	227113.796875
55.801201	195162.703125
59.589001	196087.796875
64.709198	196935.09375
67.028603	3751700.0
69.044197	7637449.0
70.028503	351422.0
77.231697	282009.0
77.237198	186485.0
93.404404	199537.59375
95.455902	196556.09375
96.055	3511189.0
97.039101	838111.125
101.517601	215387.59375
108.778198	202016.59375
118.249001	196990.203125
124.050003	42549592.0
142.060501	7680049.0
142.073502	298691.40625
181.071396	35528968.0
193.637894	186673.796875
203.509003	190496.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118107
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118107
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118107
SCANS=3224
54.033699	400618.09375
55.028801	8271310.0
67.028702	5496537.0
69.044296	10178390.0
70.028397	528142.0
71.000397	251225.203125
96.048897	247715.40625
96.055099	4430266.0
97.039101	1022196.0
122.219498	245564.40625
124.050102	63045620.0
130.397598	242239.59375
142.060699	12601770.0
163.061401	385731.59375
173.497894	473136.09375
181.071594	54687440.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118109
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118109
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118109
SCANS=3225
52.877499	223844.09375
54.469898	237007.09375
55.166401	241933.40625
64.207802	220580.296875
65.7771	235286.40625
69.754303	247354.59375
118.983299	238834.5
124.050301	23064390.0
129.499802	242809.5
142.060806	16699130.0
161.203094	260309.5
170.201797	229244.203125
176.258804	323959.0
181.071793	3563213.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118111
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118111
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118111
SCANS=3226
80.186203	282675.6875
124.0504	25163880.0
142.060806	19387180.0
173.515701	623818.125
181.072006	3086618.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118113
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Paraxanthine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118113
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118113
SCANS=3227
92.127899	239082.09375
114.955803	236708.703125
124.050301	31818450.0
128.217499	269849.1875
142.060806	24571730.0
181.071793	5402209.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118115
PEPMASS=233.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melatonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118115
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118115
SCANS=3228
51.401901	1098543.0
65.289703	1330355.0
74.135902	1357147.0
80.467796	1263070.0
81.623596	1317842.0
86.059601	5069269.0
91.053902	7834484.0
102.661697	1221552.0
104.061996	1892421.0
105.0569	3772094.0
115.053902	17055370.0
116.0495	2363611.0
116.0616	1781569.0
117.057198	4373671.0
117.069504	10811760.0
118.065102	2959128.0
118.073097	1482458.0
130.064804	66772380.0
131.072601	138304304.0
131.084595	7694304.0
131.089905	4560451.0
132.045593	1294851.0
132.0569	3157928.0
133.052795	2187784.0
142.064804	15711070.0
142.411896	1359291.0
143.072601	116417200.0
143.086594	5165256.0
144.080505	19472080.0
145.065506	2507531.0
146.096497	3261613.0
147.067596	3671437.0
147.080399	6440460.0
148.075195	1778446.0
158.059799	13644480.0
159.067596	284403808.0
159.083893	9996698.0
159.091003	8656779.0
160.075607	4495240.0
162.0914	6967376.0
173.083496	6661371.0
174.091095	936925184.0
174.109802	33617688.0
174.117996	27773280.0
183.069	2228016.0
191.117996	4369957.0
191.773697	1269231.0
198.0914	4320206.0
216.101807	39980620.0
233.128494	24457340.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118118
PEPMASS=233.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melatonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118118
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118118
SCANS=3229
53.042599	1968349.0
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142.064896	19056670.0
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174.110001	53021020.0
174.118103	37712472.0
183.137405	2147937.0
188.106995	2263978.0
191.117905	7345253.0
195.662003	2195541.0
198.092407	4512338.0
204.103195	3393457.0
216.102097	68526920.0
226.222198	2224825.0
233.128693	38026312.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118120
PEPMASS=233.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melatonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118120
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118120
SCANS=3230
79.1147	2872483.0
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115.054001	23249370.0
117.057701	3851500.0
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130.065002	72988640.0
131.0728	164910000.0
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143.0728	133210600.0
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144.080704	19222740.0
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146.096405	3831588.0
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155.060593	4211469.0
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174.091293	1099726976.0
174.110107	38921792.0
174.118103	31318790.0
177.274307	2317466.0
191.118698	3416605.0
198.092804	4681951.0
216.102097	54861528.0
233.128494	28345600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118122
PEPMASS=233.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melatonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118122
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118122
SCANS=3231
61.9077	2405911.0
74.788101	2328107.0
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91.0541	4323105.0
105.057404	4941771.0
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115.053902	14919000.0
117.057404	2934784.0
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118.063599	3514883.0
130.064804	51196312.0
131.072601	118354096.0
131.084595	6878716.0
132.044601	2741407.0
132.056503	3177852.0
139.515793	2556168.0
142.064804	11960870.0
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143.086502	4855913.0
144.0802	13992920.0
146.095993	2808656.0
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160.075394	3488566.0
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173.474701	9399521.0
174.091095	830473088.0
174.109802	29794850.0
174.118103	24296090.0
191.118301	3709671.0
194.134399	2577912.0
198.677902	2389698.0
216.1017	37087840.0
233.128296	19256530.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118123
PEPMASS=233.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melatonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118123
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118123
SCANS=3232
55.604	1655147.0
59.8451	2192835.0
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66.598198	1570737.0
80.549896	1567784.0
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91.0541	3278769.0
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117.069603	5214091.0
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174.110001	19957480.0
174.118103	16260980.0
198.092606	2467755.0
216.102005	24660690.0
233.128693	14164930.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118125
PEPMASS=233.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melatonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118125
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118125
SCANS=3233
65.268097	8786.879883
69.590797	9175.129883
72.610703	8531.05957
77.038803	10040.330078
85.504997	8455.980469
86.060204	15545.709961
104.050102	17115.919922
108.548302	15987.129883
115.054901	15927.610352
117.0578	9272.080078
130.066193	77105.117188
131.074402	18776.429688
143.074097	28826.900391
146.062103	26301.769531
148.0755	51069.460938
159.068893	133842.59375
160.076706	65103.929688
162.091705	24519.960938
172.077393	17085.470703
173.083801	29008.460938
173.475204	16584.570312
174.090897	37544488.0
174.109207	1586778.0
174.117294	1127603.0
188.106705	193186.90625
191.117493	1671874.0
191.147797	50980.421875
198.091095	256424.203125
201.077194	13740.009766
204.101593	275882.90625
215.117798	282118.90625
216.101593	11092090.0
216.126602	391247.3125
216.138306	319149.09375
233.128098	69284416.0
234.131104	27498.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118126
PEPMASS=233.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melatonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118126
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118126
SCANS=3234
61.3251	1902038.0
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106.646896	2006562.0
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145.177597	2004922.0
148.075897	3917073.0
174.091202	1632123008.0
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198.090698	2711375.0
204.102005	8100879.0
215.117996	9941820.0
216.101898	424824992.0
216.138596	11076100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118128
PEPMASS=233.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melatonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118128
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118128
SCANS=3235
70.802498	3315274.0
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105.301598	3228442.0
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204.102493	7490542.0
215.118301	9250315.0
216.102097	341043712.0
216.138702	9060381.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118130
PEPMASS=233.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melatonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118130
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118130
SCANS=3236
59.362301	2374086.0
167.684006	4111649.0
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188.107101	6850656.0
191.117905	29640040.0
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199.744598	2716119.0
201.546997	2607761.0
204.103195	5498391.0
215.1185	7283151.0
216.102097	171871504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118132
PEPMASS=233.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melatonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118132
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118132
SCANS=3237
62.8867	1536977.0
100.599602	1236316.0
119.431198	1220618.0
141.599503	1386279.0
147.962402	1296088.0
174.091202	169236096.0
174.117798	4438301.0
191.117493	6885315.0
216.101898	44151720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118134
PEPMASS=233.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melatonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118134
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118134
SCANS=3238
56.0495	105694.398438
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118.065002	904380.6875
119.0737	104050.101562
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121.064697	197840.40625
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128.050507	147347.09375
128.061996	310588.09375
129.057693	182243.40625
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133.0522	603041.6875
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146.059998	314970.1875
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183.067596	324011.6875
186.056	116932.601562
188.106293	158364.5
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198.091293	425897.59375
201.078796	101643.796875
202.077393	749.51001
204.102203	201489.59375
216.102005	4243145.0
233.128403	930408.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118136
PEPMASS=233.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melatonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118136
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118136
SCANS=3239
72.104301	661511.3125
78.045898	1086669.0
81.056198	719622.6875
86.059898	5590603.0
91.0541	7157483.0
101.859596	826876.8125
104.061501	1151139.0
105.057198	3418897.0
106.310501	761783.375
108.056297	902944.8125
115.053902	15583750.0
116.0495	895967.625
116.061996	1114109.0
117.057198	2945220.0
117.069603	8087036.0
118.064796	2209981.0
121.064499	923343.3125
129.069504	1024372.0
129.753006	737780.0
130.064896	46101160.0
131.0728	103376896.0
132.044495	1496836.0
132.056793	3507503.0
133.0522	1068157.0
141.059494	774885.375
142.064804	11570850.0
143.072693	75678608.0
144.080505	12991760.0
145.064407	1481812.0
146.096207	2454343.0
147.067703	2171919.0
147.080399	5509488.0
155.059998	1084826.0
158.060104	6913114.0
159.067703	168692896.0
160.074997	3163941.0
161.728897	923465.0
162.090897	2473138.0
169.017807	794906.125
173.083405	3176306.0
174.091095	456512384.0
174.720795	853199.625
198.091797	1541117.0
216.101593	11453770.0
233.128296	2058409.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118138
PEPMASS=233.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melatonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118138
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118138
SCANS=3240
52.735802	2093020.0
53.077499	2127861.0
68.675301	1858087.0
72.327599	2150653.0
72.989403	1932661.0
85.465103	1798507.0
86.059799	6471309.0
91.0541	6654630.0
105.057297	3281959.0
105.722397	1891276.0
115.0541	23860720.0
116.0495	1962904.0
117.056999	3806806.0
117.069504	10746270.0
118.0653	3786500.0
130.065002	59856032.0
131.072906	136878896.0
132.046005	2124112.0
132.057098	4104939.0
137.177597	2374638.0
142.064896	15750020.0
142.166794	1903333.0
143.0728	105738200.0
144.080597	15554960.0
146.096405	2431806.0
147.068207	2521579.0
147.080505	5885512.0
148.075897	2335950.0
158.059906	11468360.0
159.067795	221623504.0
160.075195	3382099.0
162.091507	3530372.0
163.206894	2064380.0
173.083694	5518073.0
174.091202	600683072.0
198.093201	2450720.0
216.102005	12834300.0
235.111206	2359874.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118139
PEPMASS=233.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melatonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118139
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118139
SCANS=3241
50.5723	1669766.0
52.882801	1657953.0
56.2724	1686703.0
58.308201	1918908.0
59.882999	2209486.0
67.100304	1818677.0
79.572899	1780193.0
86.060402	2810986.0
91.054497	3491557.0
105.057404	2792453.0
115.054298	8449500.0
116.737503	1907453.0
117.07	4345180.0
130.065201	26740960.0
131.073105	60929360.0
142.064896	6516979.0
143.072998	46184220.0
144.080704	9435915.0
146.097	2262512.0
147.068207	2651942.0
147.080597	4098952.0
156.962204	2227174.0
158.059998	4353531.0
159.0681	97167456.0
160.077194	2250481.0
173.519501	3210965.0
174.091507	288924416.0
216.1026	4974128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118141
PEPMASS=233.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melatonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118141
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118141
SCANS=3242
68.961998	1054375.0
81.881897	1206577.0
83.363998	1041322.0
86.059998	1744821.0
115.054001	3104390.0
117.069603	1979655.0
130.065002	8203682.0
131.0728	21110650.0
142.064697	2264056.0
143.072693	18555010.0
144.080399	2408616.0
153.223907	1263743.0
158.059906	2180168.0
159.067703	34793272.0
162.265198	1110903.0
174.091095	114578896.0
193.066803	1374557.0
216.102295	2993442.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118143
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Apigenin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118143
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118143
SCANS=3243
63.563499	65521.75
65.038696	77112.203125
67.017601	696257.375
67.022102	99522.953125
68.996803	590109.625
69.033501	85668.210938
75.531097	83933.90625
91.053902	1116397.0
97.028702	75229.476562
110.242599	65702.382812
111.007599	76516.429688
115.054604	73730.789062
119.048798	2729829.0
119.059303	206959.296875
121.028099	1004415.0
121.038597	109266.203125
125.400703	67360.976562
129.018204	151338.796875
131.049103	72057.382812
141.069702	255892.90625
145.028198	1023123.0
153.018005	5474275.0
155.049393	143013.40625
163.038895	330374.90625
169.065002	150065.203125
171.028702	908951.0
182.490005	73073.273438
185.044693	132725.296875
187.039505	144961.796875
197.059692	200738.703125
225.055405	200556.90625
229.050598	194449.90625
243.065002	370703.09375
247.061401	111336.898438
271.060211	44619680.0
272.063385	322819.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118144
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Apigenin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118144
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118144
SCANS=3244
65.038597	109141.296875
67.017601	851385.0
67.021896	116316.398438
68.996803	647904.875
69.001404	170209.703125
79.377403	73617.867188
82.158997	65808.15625
83.013	71983.976562
86.012901	64179.019531
91.053902	1324092.0
97.028702	99174.671875
111.007698	131137.296875
115.054604	81627.632812
119.048798	3038287.0
119.058998	147851.5
121.028099	962697.125
121.038597	98924.578125
125.023697	88646.367188
129.017593	200759.90625
129.436295	70929.140625
141.069397	257095.203125
141.080704	76651.8125
145.028107	1018260.0
145.064499	87484.617188
153.018005	5482665.0
163.038696	422220.5
169.064407	273570.6875
171.028702	829501.625
187.0401	183823.5
197.061203	151976.40625
197.079102	71554.4375
225.055206	250675.296875
229.049698	204316.40625
243.065308	390009.6875
253.049393	97530.289062
270.049286	76602.15625
271.060211	49633140.0
272.063202	423012.0
276.337891	70090.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118145
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Apigenin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118145
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118145
SCANS=3245
59.155701	67574.09375
65.038696	77261.25
67.017502	796284.8125
67.021896	102726.296875
68.996803	557683.875
69.001404	158391.59375
91.053902	1281675.0
91.060699	104888.601562
93.380402	70760.320312
119.048798	2448699.0
119.058899	131199.296875
121.028099	857686.125
121.038696	142011.296875
125.023598	116476.796875
129.018204	165684.0
130.108994	71617.09375
131.049805	89298.132812
141.070099	215302.40625
145.028107	903805.125
153.017899	5059924.0
163.038696	521723.0
169.065704	111054.601562
171.028702	834741.0
173.058105	78616.046875
185.045197	88239.34375
187.038605	193516.5
197.060196	122669.0
225.054703	206553.296875
229.050003	177098.296875
243.065002	264419.90625
247.059204	120213.0
253.049393	95677.578125
271.060211	44060832.0
272.063904	368485.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118146
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Apigenin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118146
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118146
SCANS=3246
51.777	63552.03125
59.989799	65036.910156
65.038498	92918.09375
67.017601	725952.875
67.021896	95999.203125
68.996803	540992.375
69.033699	73679.203125
76.055199	69838.84375
85.724998	57040.75
91.053802	1156987.0
91.060699	124266.296875
107.6064	70053.796875
111.007301	124707.898438
115.054604	141284.90625
119.048798	2480806.0
119.059097	175066.59375
121.028099	934245.3125
121.038696	149269.5
129.018097	140059.796875
136.707504	65392.28125
141.069595	228469.203125
145.028198	852725.125
153.018005	5041518.0
155.049393	88353.929688
163.038696	380504.59375
169.065002	185472.796875
171.028793	949864.875
173.059799	90650.070312
173.497498	170366.59375
185.044205	142386.40625
187.040207	158219.5
192.485306	77385.59375
197.059799	207537.796875
204.657898	73706.28125
225.055206	194337.09375
229.050003	169601.59375
243.065598	340566.8125
247.060196	107142.101562
271.060211	44534288.0
272.063507	263848.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118147
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Apigenin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118147
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118147
SCANS=3247
50.4319	58494.671875
67.017502	588566.6875
68.996803	435154.3125
69.033401	74752.671875
74.491096	69131.28125
75.231102	62836.75
81.0336	75080.65625
83.431999	62339.929688
91.053802	1027285.0
91.060699	103138.703125
97.028397	91644.398438
115.055	74722.429688
119.048698	2139273.0
119.058998	141965.703125
121.028	731093.625
121.038399	153436.203125
129.018799	126500.796875
141.069702	159854.796875
145.027893	726566.5
153.017899	4439705.0
155.048599	83472.3125
163.038803	338857.40625
169.064407	118841.0
171.028503	798613.125
173.497498	169388.40625
185.044998	133117.09375
187.038605	196697.59375
197.060501	149323.09375
225.054504	186970.703125
229.051407	135462.90625
243.064896	337369.8125
247.061005	71955.703125
271.059998	39430940.0
272.062988	265667.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118148
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Apigenin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118148
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118148
SCANS=3248
83.810501	93986.429688
93.837997	91912.328125
119.048798	288142.5
121.029099	139644.0
126.380402	85146.84375
140.328598	104764.796875
145.028107	376036.09375
147.789505	108179.5
153.018005	2258672.0
163.039398	148421.296875
171.029297	209714.5
173.498596	166007.796875
225.054794	250389.296875
229.048904	254979.5
247.060898	367617.8125
271.060303	88842224.0
272.063293	574556.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118149
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Apigenin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118149
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118149
SCANS=3249
119.048897	189676.5
145.028702	282529.59375
153.018005	1898498.0
171.0298	137542.09375
176.381699	111508.898438
225.055206	226586.40625
229.049606	175584.40625
243.065796	155350.203125
247.060898	198712.0
270.054199	133670.0
271.060394	69716248.0
272.064514	568039.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118150
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Apigenin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118150
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118150
SCANS=3250
89.145401	91282.453125
91.6026	102197.5
119.049103	224147.0
145.028503	291695.8125
153.018005	1515883.0
171.029007	218362.796875
173.475006	307998.8125
176.236099	96721.867188
225.056198	112728.0
229.049103	189093.90625
243.066498	149651.0
247.061798	261920.703125
271.060303	62446900.0
272.063995	453247.1875
272.095703	114594.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118151
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Apigenin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118151
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118151
SCANS=3251
74.691803	91503.84375
114.305496	80504.007812
119.049301	102106.398438
145.0289	187255.796875
152.760605	103240.601562
153.018005	1116247.0
171.028793	117277.796875
211.011795	106924.5
211.035797	98554.476562
215.818695	107346.703125
225.055893	153084.703125
229.049805	165766.703125
247.061005	199175.0
271.060211	46103200.0
272.063904	362970.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118152
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Apigenin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118152
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118152
SCANS=3252
104.522499	59384.210938
112.903198	69619.289062
119.049301	74624.851562
130.567398	66922.890625
153.018005	1143796.0
154.207596	67898.101562
171.0289	149344.59375
210.273193	76031.226562
225.055206	77066.382812
229.0504	90160.84375
247.061401	148950.796875
271.060211	40581112.0
272.063507	347127.0
275.756714	66193.773438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118153
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Apigenin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118153
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118153
SCANS=3253
51.022999	13420.150391
53.002201	8608.459961
53.038502	21709.240234
55.017899	56974.140625
55.077	8087.899902
63.0229	13177.490234
65.038498	258496.09375
67.0177	2174470.0
68.996902	1844214.0
69.033302	214961.296875
70.251503	8239.179688
77.038803	12465.549805
79.0177	71643.632812
81.033302	141895.203125
83.012604	89050.921875
85.028297	48466.910156
89.038498	34697.449219
91.017799	60764.058594
91.0541	3072915.0
92.996902	23149.849609
93.033401	33139.390625
95.049004	82021.1875
97.028198	229944.296875
103.053802	8586.990234
105.044296	18516.560547
105.069603	15296.879883
107.012604	46996.808594
107.048897	31064.599609
109.028297	60935.539062
111.0075	251954.703125
111.0439	51304.140625
115.054001	206099.0
117.033096	16105.790039
117.069504	24881.339844
119.049004	5261906.0
120.052803	10103.790039
121.028297	1835549.0
121.038498	86463.132812
125.023201	179713.5
127.038902	79904.828125
127.054802	10828.94043
128.061996	28632.5
129.018097	247015.296875
129.069595	24385.660156
131.048996	151820.703125
133.065506	12101.669922
135.007599	63701.679688
135.044098	26429.169922
137.022903	9345.160156
139.054001	18021.25
141.069702	353466.0
143.033798	30959.009766
143.048492	19741.640625
144.056595	11434.849609
145.028198	1594618.0
145.064407	69857.492188
147.044098	21863.75
149.023407	18011.359375
151.054703	13200.860352
152.062302	26752.230469
152.491104	11084.719727
152.502304	12520.370117
153.018097	8733028.0
153.535294	12297.549805
153.547302	8533.730469
155.048904	155312.5
155.061401	14693.780273
157.064499	71450.726562
159.044006	41552.988281
159.079605	11002.820312
161.059799	27458.310547
163.038895	603129.625
167.048904	12408.070312
168.056595	55603.480469
169.028107	19287.390625
169.064499	224451.296875
169.080902	13050.990234
171.028503	598879.0
173.059494	67222.390625
175.073807	14523.799805
179.048004	14003.25
181.063705	10348.110352
183.044296	16866.800781
185.059601	31791.730469
187.038696	172088.90625
187.076096	11568.169922
197.059601	163091.5
198.428696	8387.450195
201.054794	27364.179688
203.070206	75798.632812
211.038696	33532.78125
215.070007	26471.550781
225.054306	164597.296875
229.049301	147361.296875
242.055298	17319.490234
243.064896	197435.0
243.091095	16236.530273
247.059906	46505.101562
253.0495	45160.960938
269.815796	18067.980469
269.849701	19444.75
270.052185	19071.439453
271.059814	13748470.0
272.06311	51696.96875
272.278992	18925.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118154
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Apigenin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118154
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118154
SCANS=3254
55.017799	23513.589844
62.841301	11606.320312
65.0383	159878.09375
67.017601	1204285.0
68.996803	998321.1875
69.033203	102602.898438
79.0177	44796.140625
81.033203	75502.398438
83.012398	44136.328125
85.028	32509.359375
85.145897	10526.799805
89.038498	17125.869141
90.045303	12119.339844
91.017601	30736.160156
91.053902	1753748.0
95.048698	51088.300781
97.028	120292.398438
107.012199	24310.949219
109.027702	24114.669922
111.007202	142055.296875
111.043701	32143.310547
115.053902	109513.0
117.069901	18217.5
118.041603	13710.429688
119.048698	3095096.0
121.028	1041473.0
121.038696	76937.023438
125.023003	110447.398438
127.038597	56744.898438
128.061798	13384.599609
129.017899	160850.5
131.048798	103903.296875
135.007507	34472.988281
135.043198	18849.130859
138.145203	11178.540039
141.069504	237467.796875
143.032394	14266.040039
144.055893	12864.120117
145.028	983789.625
145.064407	40288.25
147.043594	13698.820312
149.023193	17187.529297
151.054794	13266.599609
152.061096	16686.769531
153.017807	5425628.0
155.048706	114004.398438
157.064301	60096.949219
158.744507	14759.099609
159.044098	17778.730469
159.850403	12128.240234
161.058594	11146.089844
163.038498	387114.3125
167.048203	12007.94043
168.056793	30801.419922
169.027802	19821.769531
169.064301	155144.203125
171.028305	392756.8125
171.0448	19508.419922
173.059204	48061.089844
173.494797	23316.220703
179.048706	13555.870117
181.063797	11245.030273
185.059799	16706.810547
187.0383	116118.5
196.863907	14094.980469
197.059296	107944.0
201.053497	11823.759766
202.059097	311.51001
211.038101	15489.139648
225.054199	112591.101562
229.048904	100915.296875
243.064606	122946.601562
247.059006	29517.539062
253.050201	17008.279297
269.848907	12503.459961
270.052307	11187.19043
271.059509	9264564.0
272.062805	33088.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118155
PEPMASS=271.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Apigenin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118155
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118155
SCANS=3255
65.038498	51509.039062
65.543098	18010.169922
67.017799	377319.8125
68.833801	17655.650391
68.997002	347513.90625
69.033401	39928.179688
70.020401	19541.480469
81.0336	24825.929688
91.0541	604897.875
97.028297	45030.820312
111.0075	48422.019531
115.054298	44207.179688
119.049004	1076725.0
121.028297	331077.40625
121.038696	33234.921875
125.023102	55500.691406
125.544098	17576.710938
129.018097	56192.460938
131.048996	47699.011719
141.070007	83158.039062
145.028397	354305.59375
153.018204	1810558.0
155.048203	29486.779297
157.065002	19414.279297
163.039001	129268.703125
169.064606	56854.21875
171.028702	110728.296875
173.499298	23407.240234
187.038193	30906.099609
197.059296	36625.109375
225.054596	30024.740234
229.049805	23942.230469
243.066696	37132.261719
271.060211	2858832.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118156
PEPMASS=287.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Luteolin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118156
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118156
SCANS=3256
54.242802	203114.90625
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67.017601	2356918.0
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68.996902	2576064.0
69.033401	246484.796875
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106.275101	265597.59375
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111.008102	385739.6875
111.044403	361616.09375
115.054001	368551.5
117.033203	1744325.0
125.023399	242649.90625
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135.0439	9473097.0
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137.023102	2855511.0
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139.054092	727157.1875
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145.040695	208079.09375
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151.039093	296925.90625
153.018005	22355710.0
153.033203	1185627.0
153.0401	622081.875
157.064896	705005.8125
161.0233	3199782.0
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168.641403	229466.796875
171.028793	3023460.0
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179.0336	848655.8125
185.059692	800522.6875
195.045395	291581.5
203.034805	541837.8125
212.046997	232847.59375
213.054794	1190929.0
231.066498	283291.8125
241.049606	2684344.0
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259.062195	429845.0
269.0448	1209169.0
287.055511	179724000.0
287.112915	4444665.0
288.05899	2042434.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118157
PEPMASS=287.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Luteolin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118157
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118157
SCANS=3257
55.548599	320368.8125
66.332199	274577.59375
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68.996902	2633630.0
79.0541	631365.8125
83.012199	307451.59375
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107.049004	648879.1875
115.054703	411486.59375
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129.018402	612817.3125
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135.043793	9214480.0
135.056107	539132.625
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137.022995	3068629.0
137.035294	669279.8125
139.054199	718989.5
153.018005	23217190.0
153.033203	1153055.0
157.066193	542003.375
161.023193	3138420.0
167.049103	384028.90625
171.028595	2998401.0
171.045197	458825.3125
179.033707	1167935.0
185.0439	609219.875
185.059799	789820.625
203.0336	427107.6875
213.054504	1261979.0
241.049393	3133520.0
269.0448	1583328.0
287.055298	200198304.0
287.11261	5024023.0
288.058685	1360389.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118158
PEPMASS=287.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Luteolin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118158
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118158
SCANS=3258
52.212101	348373.8125
62.287399	312250.1875
67.017601	2390513.0
68.996803	3226307.0
69.001503	710435.125
72.659897	340979.0
79.054199	703641.625
80.321404	298626.5
89.0383	2704733.0
97.028702	389336.3125
98.863998	361988.6875
105.044899	350333.5
107.048698	1053122.0
111.043404	353971.5
115.054398	510079.8125
117.033203	2009068.0
124.667999	285190.59375
129.0186	407413.59375
135.043793	8782752.0
135.056396	385122.09375
135.072403	282169.5
137.023102	2731226.0
137.035202	594349.625
139.054794	720418.5
153.018005	22681890.0
153.033203	1152697.0
157.065002	594610.0
161.0233	3081302.0
163.599197	338179.6875
167.049194	365960.90625
171.028702	3123951.0
179.033798	1073542.0
185.060104	1060267.0
203.035095	408203.59375
212.048294	371606.90625
213.054398	1312235.0
223.040695	314502.1875
230.9897	328013.3125
231.063293	430231.5
241.050003	2686211.0
263.056305	437224.09375
269.045197	1523658.0
286.047913	388971.09375
287.055389	188899504.0
288.058807	1555509.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118159
PEPMASS=287.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Luteolin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118159
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118159
SCANS=3259
63.010502	269910.8125
67.017601	2551935.0
67.022102	707574.8125
68.996803	2743005.0
69.188004	311476.40625
79.054604	346860.6875
89.0383	1910171.0
91.777901	318177.90625
92.135597	284900.59375
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107.049004	691948.0
111.007599	381885.40625
115.054901	324926.59375
117.033302	1635333.0
125.022903	371426.59375
128.062302	361146.8125
129.018707	714493.3125
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133.165604	296276.40625
135.0439	8342242.0
137.0233	2217700.0
139.054794	646550.3125
153.018097	20966550.0
153.033203	1282767.0
157.065002	535979.8125
161.023102	3016805.0
171.028702	3023168.0
171.045197	601737.3125
173.500595	574280.625
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185.059799	893387.0
203.035202	405140.1875
212.048294	479830.6875
213.054901	1229584.0
241.049698	2695739.0
269.044403	1178652.0
287.055603	191124000.0
288.058807	1624976.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118160
PEPMASS=287.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Luteolin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118160
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118160
SCANS=3260
61.301998	217790.296875
67.017601	2009728.0
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68.996902	2365096.0
79.054199	489387.5
89.0383	1794877.0
95.049004	335946.1875
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100.582497	266563.40625
101.927597	232682.5
103.124901	261082.296875
104.984802	271404.3125
107.049004	812795.625
111.0439	284756.0
115.054604	336856.90625
117.033203	1769541.0
125.023003	278714.59375
127.501503	232756.796875
128.062103	292401.8125
129.018494	447434.8125
134.791794	210696.203125
135.0439	7673603.0
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137.035294	391339.8125
139.054306	732173.5
140.780807	234456.703125
153.018097	18008390.0
153.033401	989713.1875
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173.498199	520478.59375
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183.614395	268460.8125
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203.034607	385930.8125
212.047195	351115.09375
213.054703	807665.3125
220.032196	225145.0
231.066605	283874.90625
241.050003	2149464.0
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263.057098	277680.3125
269.045197	1525577.0
287.055603	154258800.0
288.059204	1094671.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118161
PEPMASS=287.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Luteolin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118161
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118161
SCANS=3261
67.017799	4521033.0
68.997101	4031415.0
69.033401	382098.5
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79.054298	908203.875
81.033501	384892.40625
84.069298	196114.90625
89.038597	3330856.0
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105.044998	330294.6875
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111.007401	481405.3125
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123.340302	205144.59375
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128.061905	298793.90625
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173.059692	228838.203125
179.033997	680139.125
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213.054504	675196.3125
231.066803	278124.40625
241.049698	910663.375
269.044189	440589.40625
282.223511	214305.59375
287.055206	34718192.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118162
PEPMASS=287.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Luteolin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118162
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118162
SCANS=3262
66.1045	303753.3125
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213.055496	589908.3125
224.701797	286331.09375
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241.049103	837884.625
287.054901	33631580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118163
PEPMASS=287.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Luteolin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118163
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118163
SCANS=3263
61.8452	338104.8125
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107.0495	620560.875
111.419998	417266.6875
115.0541	390318.5
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153.018204	15055320.0
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179.033493	651024.0
189.843094	389377.0
213.054199	494457.0
241.0495	727553.375
287.05481	26983470.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118164
PEPMASS=287.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Luteolin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118164
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118164
SCANS=3264
61.978699	305874.59375
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161.0233	1809266.0
171.028702	1259176.0
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185.022995	360732.1875
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212.048599	451781.0
241.048798	514395.90625
287.055389	20495370.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118165
PEPMASS=287.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Luteolin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118165
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118165
SCANS=3265
61.697701	186524.09375
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79.053902	279921.8125
80.452904	199347.90625
85.106903	220301.40625
89.038498	958582.5
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111.007401	266496.09375
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153.018204	7750549.0
161.023605	869410.125
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171.0289	690791.375
173.497299	216150.296875
179.034302	283039.3125
185.060593	329733.40625
232.800507	218482.703125
241.049103	501515.3125
266.680695	208436.40625
287.055115	15288120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118166
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118166
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118166
SCANS=3266
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170.063507	12444110.0
170.0811	545232.625
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176.067596	7159454.0
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196.043594	877652.375
207.094406	388336.5
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241.100906	1467311.0
270.091309	50593500.0
315.1492	98984928.0
316.152588	1002283.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118167
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118167
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118167
SCANS=3267
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223.090897	3730224.0
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249.674698	2324117.0
270.090912	99909376.0
277.162811	2226208.0
315.148804	196564608.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118168
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118168
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118168
SCANS=3268
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241.099304	3683616.0
270.090912	111380600.0
315.148804	209603104.0
323.803894	3157086.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118169
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118169
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118169
SCANS=3269
55.041801	4472176.0
61.0107	7548166.0
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264.174713	3871912.0
270.091187	95208808.0
281.717712	3257837.0
315.148895	172095904.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118170
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118170
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118170
SCANS=3270
56.0495	3110375.0
58.716702	2523228.0
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78.667	2596211.0
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107.049004	8087270.0
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114.078796	3174657.0
115.031502	2530314.0
117.048203	3812500.0
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269.048798	2339010.0
270.062408	2735421.0
270.091095	51008728.0
315.149109	93701912.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118171
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118171
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118171
SCANS=3271
88.021202	10969300.0
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224.0979	220281200.0
224.430206	2483427.0
240.092194	2882178.0
241.1008	38373260.0
254.132797	2847981.0
270.091095	718157568.0
284.106506	2802858.0
311.369598	1740840.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118173
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118173
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118173
SCANS=3272
88.021103	8176973.0
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144.076508	57506640.0
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241.101395	21420870.0
254.130997	4810080.0
262.46991	4409157.0
270.091095	467845792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118174
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118174
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118174
SCANS=3273
98.083801	2900695.0
106.354897	3512797.0
117.114403	2975602.0
124.075401	91898864.0
130.055099	3110347.0
138.091095	8782617.0
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144.076202	18783920.0
170.063202	7260471.0
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176.048706	107992600.0
188.048996	3588812.0
213.398697	3526440.0
215.121094	21161290.0
224.097794	47823528.0
241.100998	8503167.0
270.091003	141531296.0
303.728088	3254472.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118176
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118176
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118176
SCANS=3274
98.083298	1066547.0
102.0373	846643.8125
102.175697	815332.3125
117.048103	1624246.0
124.065903	1589402.0
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144.076508	7971198.0
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176.048706	39994100.0
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202.0569	220.979996
208.757797	883005.875
211.679703	772369.375
215.121094	7400234.0
224.097794	14575070.0
241.1008	2792064.0
270.091003	51770160.0
271.093292	818483.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118178
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118178
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118178
SCANS=3275
55.041599	5472140.0
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124.075401	73011056.0
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153.036697	9831218.0
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224.097794	24105560.0
253.415405	2642465.0
270.091614	9818324.0
315.14859	7318848.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118180
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118180
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118180
SCANS=3276
52.882301	2300218.0
55.041599	4019740.0
56.049301	8867653.0
56.757401	2485431.0
57.057301	2494081.0
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61.0103	6091433.0
61.110298	2456623.0
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102.036903	215669792.0
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124.065498	4120742.0
124.075401	69743592.0
125.005302	180026800.0
129.048096	5819664.0
130.055695	153798800.0
132.044098	6596530.0
133.052399	4972994.0
135.026199	3494299.0
135.0914	15687950.0
138.091003	15203400.0
144.076508	46303020.0
145.043198	3096526.0
147.022995	2955876.0
147.066895	2612518.0
148.075394	25671680.0
149.070694	5469364.0
153.036804	13952940.0
154.054993	3026482.0
163.086807	6493144.0
164.094498	5800400.0
165.102203	21916310.0
167.063705	4074604.0
170.063293	14267100.0
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176.048706	220564000.0
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178.031097	5734751.0
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191.117905	24299480.0
192.047501	4482000.0
193.055603	3806112.0
212.006393	2397262.0
224.098099	26400460.0
241.178894	2215724.0
270.092407	7296292.0
285.575409	3084410.0
315.10791	2820626.0
315.148987	10046600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118182
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118182
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118182
SCANS=3277
50.5154	3292988.0
50.782398	3104547.0
55.0415	6772191.0
56.049099	8266399.0
61.010399	7797252.0
65.798203	3140520.0
68.049301	5726163.0
71.060097	6036620.0
76.946602	3671189.0
81.028297	4596928.0
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84.067902	12770260.0
85.076103	3722987.0
88.021202	18507800.0
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95.072701	4058936.0
97.010101	4005623.0
97.069603	3992566.0
97.0756	70646896.0
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101.029297	5687007.0
102.036903	283633216.0
107.048798	21492510.0
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115.032204	5963990.0
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125.005302	229663696.0
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144.076508	45704380.0
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148.075394	22129640.0
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215.1203	4070640.0
224.097794	25753670.0
270.091003	8727691.0
315.149506	10356350.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118184
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118184
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118184
SCANS=3278
55.041401	6635734.0
56.049198	9677494.0
58.064899	3269419.0
61.0103	8254437.0
71.060097	4689743.0
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84.067703	11174340.0
88.021202	14778630.0
95.048599	14322850.0
97.0755	50301340.0
98.083397	133161104.0
101.029099	3453463.0
102.036797	213570400.0
107.048698	14657500.0
110.059402	6279867.0
110.096001	19253350.0
113.070297	3758185.0
114.0783	3815536.0
117.047699	8825135.0
118.031898	6342386.0
121.0755	12184140.0
124.075401	74594464.0
125.005203	183780992.0
129.047394	9036565.0
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135.091202	15555970.0
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144.076508	39256000.0
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148.075302	22097570.0
153.036697	9785872.0
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170.063095	18355500.0
176.048599	215529200.0
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193.056595	3821567.0
224.097397	22046070.0
270.091797	7123558.0
315.147491	6223628.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118186
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118186
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118186
SCANS=3279
51.999699	2988852.0
55.041302	5449242.0
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133.051498	3199927.0
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138.091202	17885370.0
144.066193	3778592.0
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147.0914	3373534.0
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153.036697	8778384.0
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165.102005	17226260.0
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224.097595	22992980.0
269.958588	3489812.0
270.090515	11626340.0
315.150208	5169477.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118188
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118188
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118188
SCANS=3280
88.0215	10755380.0
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153.036697	3938383.0
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215.121201	70900872.0
224.097702	162365296.0
241.100296	31793980.0
270.090515	613011072.0
274.8992	3565582.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118190
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118190
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118190
SCANS=3281
88.021599	10850290.0
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102.037201	11704680.0
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241.100403	39810272.0
254.130707	3255317.0
270.090607	628845696.0
284.105804	2568530.0
311.706299	2373858.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118192
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118192
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118192
SCANS=3282
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241.100403	35853920.0
270.090912	652218176.0
305.784302	3224950.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118193
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118193
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118193
SCANS=3283
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270.090607	516164800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118195
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ranitidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118195
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118195
SCANS=3284
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276.372009	3593914.0
290.058411	2976928.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118196
PEPMASS=347.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=11-Deoxycortisol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118196
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118196
SCANS=3285
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347.22229	251487296.0
348.227112	2594202.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118198
PEPMASS=347.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=11-Deoxycortisol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118198
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118198
SCANS=3286
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347.991211	1558271.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118199
PEPMASS=347.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118199
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118199
SCANS=3287
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347.222412	241403392.0
348.224091	3855471.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118201
PEPMASS=347.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118201
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118201
SCANS=3288
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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317.2117	16180950.0
329.212189	103988096.0
345.161713	2030121.0
353.564087	2175471.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118214
PEPMASS=347.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=11-Deoxycortisol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118214
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118214
SCANS=3294
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317.211914	14779050.0
329.212006	80069024.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118216
PEPMASS=385.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cholecalciferol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=QYSXJUFSXHHAJI-YRZJJWOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118216
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118216
SCANS=3295
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386.3508	3748806.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118218
PEPMASS=385.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cholecalciferol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=QYSXJUFSXHHAJI-YRZJJWOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118218
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118218
SCANS=3296
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385.346985	199191504.0
386.350006	8507200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118219
PEPMASS=385.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cholecalciferol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
INCHIAUX=QYSXJUFSXHHAJI-YRZJJWOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118219
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118219
SCANS=3297
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386.3508	5440072.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118221
PEPMASS=385.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cholecalciferol - 40.0 eV [M+H]+
PI=PI
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INCHIAUX=QYSXJUFSXHHAJI-YRZJJWOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006118221
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118221
SCANS=3298
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386.351807	7358194.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118222
PEPMASS=385.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cholecalciferol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
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INCHIAUX=QYSXJUFSXHHAJI-YRZJJWOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118222
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118222
SCANS=3299
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298.305786	761203.125
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385.34729	129553696.0
386.351105	3823458.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118224
PEPMASS=385.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cholecalciferol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
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INCHIAUX=QYSXJUFSXHHAJI-YRZJJWOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118224
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118224
SCANS=3300
103.499496	173208.203125
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368.341003	2275853.0
385.29541	776348.8125
385.346893	520015.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118226
PEPMASS=385.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cholecalciferol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
INCHI=InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
INCHIAUX=QYSXJUFSXHHAJI-YRZJJWOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118226
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118226
SCANS=3301
109.065102	1008821.0
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283.242004	2888343.0
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329.284393	1078014.0
367.336792	71607824.0
368.339294	1599030.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118227
PEPMASS=385.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cholecalciferol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
INCHI=InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
INCHIAUX=QYSXJUFSXHHAJI-YRZJJWOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118227
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118227
SCANS=3302
109.065002	851978.5
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339.30899	1101671.0
341.321808	712285.8125
367.337097	59151712.0
368.341095	1980321.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118229
PEPMASS=385.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cholecalciferol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
INCHI=InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
INCHIAUX=QYSXJUFSXHHAJI-YRZJJWOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118229
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118229
SCANS=3303
104.213501	470530.3125
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368.338196	740525.6875
394.769714	715475.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118231
PEPMASS=385.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cholecalciferol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
INCHI=InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
INCHIAUX=QYSXJUFSXHHAJI-YRZJJWOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118231
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118231
SCANS=3304
105.6782	269308.8125
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368.342407	541558.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118233
PEPMASS=457.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oleanolic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118233
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118233
SCANS=3305
55.054001	60804.570312
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55.200401	9171.299805
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261.2146	10414.290039
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399.325012	13435.120117
421.3479	36348.859375
439.357391	172952.0
457.368286	2669472.0
458.371002	155234.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118235
PEPMASS=457.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oleanolic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118235
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118235
SCANS=3306
53.381302	7359.109863
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261.184387	23697.320312
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285.221985	15773.459961
287.200714	30454.150391
303.238007	9087.360352
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313.254913	10940.129883
315.234894	12070.209961
317.248413	14471.490234
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421.347687	30947.289062
434.015411	8384.509766
439.357697	117455.296875
457.368286	1144727.0
458.370514	72275.117188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118237
PEPMASS=457.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oleanolic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118237
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118237
SCANS=3307
146.220703	34199.941406
173.497498	181615.796875
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235.169296	898144.375
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245.189499	35537.621094
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311.240112	64401.730469
329.247803	109041.203125
357.281403	48751.460938
368.959595	44773.0
411.668793	39406.148438
421.347595	199699.296875
439.358093	1105566.0
457.353699	134148.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118239
PEPMASS=457.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oleanolic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118239
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118239
SCANS=3308
52.691299	11306.929688
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191.1418	31528.160156
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203.143402	59218.101562
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211.147705	20678.429688
213.127197	58741.699219
213.162201	17491.279297
215.1427	52605.699219
215.177399	15595.040039
217.1595	14254.219727
225.163803	16929.0
227.1418	29035.300781
229.158295	34527.601562
231.137802	109738.296875
233.153305	74021.867188
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241.158401	18478.449219
243.1745	24555.900391
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257.191193	20523.609375
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271.204407	12843.099609
285.220215	22822.039062
299.237488	31618.589844
309.221588	23227.630859
327.232086	47966.238281
413.97879	22750.910156
421.34021	14441.419922
439.358795	62992.0
457.368011	90584.273438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118241
PEPMASS=457.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oleanolic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118241
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118241
SCANS=3309
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189.163696	47499.398438
191.142899	35399.238281
199.110992	48225.539062
203.142899	53722.949219
211.148499	40337.289062
215.142105	36796.628906
231.137207	55648.558594
233.154694	57996.429688
235.1698	64061.898438
254.703506	44076.671875
281.194611	38545.179688
295.208008	36884.53125
299.237701	41226.550781
414.08139	42398.628906
439.357513	59956.558594
457.365112	52782.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118243
PEPMASS=457.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oleanolic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118243
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118243
SCANS=3310
50.351101	20258.75
55.0541	103807.398438
56.605301	24628.490234
56.850899	19035.869141
57.033401	23518.189453
57.069698	76472.203125
57.526299	23757.070312
67.0541	81569.476562
69.069603	140340.90625
71.085403	57216.730469
79.053902	41590.820312
80.528603	19234.560547
81.069603	168083.296875
83.048897	40509.28125
83.085297	69390.273438
87.461098	22766.099609
91.053902	63211.929688
93.069702	130370.796875
95.085197	333538.59375
97.064201	31274.980469
97.1008	39901.359375
99.080399	22224.349609
105.069702	147555.296875
107.085297	226352.59375
109.100998	207418.59375
111.116997	34541.570312
119.076797	23597.089844
119.085297	239795.0
121.064903	50583.640625
121.100998	217129.0
123.080101	83625.953125
123.1166	61351.101562
125.096298	26703.25
131.085495	88805.21875
133.064407	28633.269531
133.100998	197924.0
135.080399	78439.34375
135.116302	97571.21875
137.096298	29666.419922
145.100998	142120.90625
147.080505	61611.171875
147.116699	131940.09375
149.096405	54418.199219
149.132507	62958.878906
157.101395	63435.878906
159.079498	43966.171875
159.116898	89406.492188
161.096298	51646.011719
161.132401	68267.523438
163.147705	63899.75
171.117004	53371.359375
173.096298	64479.050781
173.132401	72046.429688
175.111893	73831.609375
175.147705	44944.949219
177.163895	24081.650391
183.117401	32606.380859
185.094696	25079.970703
185.132507	54377.230469
187.112198	51896.441406
187.147995	98072.476562
189.128006	40791.109375
189.163696	78117.742188
191.179901	61751.039062
201.127197	36885.480469
201.163803	20786.160156
203.179596	32031.439453
213.126495	26176.300781
215.143402	99278.132812
217.159103	53405.421875
233.154007	80635.328125
235.169205	57261.671875
241.159607	30366.269531
343.474915	25187.419922
366.468994	25994.859375
414.078003	24768.289062
439.356415	40141.078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118245
PEPMASS=457.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Oleanolic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118245
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118245
SCANS=3311
52.0289	8791.769531
55.054001	50173.410156
57.069599	26860.689453
63.604401	10385.620117
67.054001	36924.128906
69.069603	66362.84375
71.048798	13614.509766
79.053902	31077.630859
81.069504	95767.640625
83.048698	43761.820312
83.085197	36116.871094
85.064201	15991.429688
91.054001	19719.990234
93.069504	72535.289062
95.048897	9970.709961
95.079002	9976.610352
95.085098	142715.203125
97.064598	11146.669922
97.1007	17199.359375
105.069603	59488.941406
107.078796	11224.209961
107.085197	108502.898438
109.0644	23551.599609
109.1008	95251.71875
111.0802	12920.769531
117.069397	11859.200195
119.085197	125940.601562
121.064301	34235.011719
121.1008	106950.398438
123.080101	93847.132812
123.1166	37585.390625
125.095901	16631.199219
129.068695	7670.160156
131.085205	47764.738281
133.063507	11998.280273
133.100906	140192.5
135.080002	33237.71875
135.116501	72414.453125
137.095901	20077.910156
137.131699	11299.540039
143.084793	17567.529297
143.106506	18556.390625
145.1008	100828.5
147.080002	43318.300781
147.116592	66867.15625
149.095703	24142.939453
149.132095	26296.740234
157.1008	29608.810547
159.080093	19289.009766
159.116501	60896.890625
161.095596	23288.339844
161.132507	22390.529297
163.111694	14563.509766
163.147598	25300.410156
168.655396	7840.029785
169.1008	11499.25
171.117203	23889.150391
173.095795	16947.789062
173.132202	29106.580078
175.111404	24946.289062
175.148102	16489.240234
183.115906	13083.879883
185.131897	17837.240234
187.111694	22959.25
187.147797	100813.203125
189.127396	16984.539062
189.163696	71283.007812
191.180099	11348.419922
199.147995	17801.449219
201.126495	18072.320312
205.159103	14794.429688
213.127808	11572.5
215.143005	101993.296875
217.158493	119106.601562
231.136795	10653.219727
233.153595	92582.046875
235.169006	51430.421875
279.689911	8107.290039
370.711609	8704.019531
413.50351	11663.320312
439.356812	43017.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118247
PEPMASS=174.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118247
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118247
SCANS=3312
53.002201	375803.6875
55.054001	1188421.0
68.604103	203642.59375
71.080399	1631935.0
71.085197	49432232.0
71.090202	6485933.0
71.092499	1946030.0
74.334396	233574.296875
76.0336	2632932.0
76.039001	80116736.0
76.044502	9699557.0
76.047096	2926383.0
76.781197	231041.90625
81.069801	518584.8125
99.080101	52713912.0
99.088203	4404435.0
99.091797	2019914.0
128.034607	257162.796875
128.106796	796607.875
156.102203	514336.3125
174.112595	1863595.0
198.069	280870.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118249
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118249
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118249
SCANS=3313
55.054298	1394091.0
70.026802	593883.125
71.080399	2245738.0
71.085197	66539980.0
71.090202	8380813.0
71.092499	2327802.0
76.0336	3419670.0
76.039001	107990096.0
76.044502	12467730.0
76.046997	3515583.0
81.069901	888932.875
99.080101	68865504.0
99.088203	5629984.0
99.091698	2266679.0
117.581902	690781.625
128.107407	1379501.0
133.386597	692611.625
156.102402	1245929.0
174.112595	2481622.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118251
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118251
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118251
SCANS=3314
51.514599	970952.125
55.054199	2056971.0
71.085197	60769360.0
71.090202	7937771.0
72.767601	918248.3125
76.039001	99650416.0
76.044502	12036180.0
76.047203	3999710.0
99.080101	63825032.0
99.088303	5411038.0
128.107498	1054014.0
156.101303	834676.125
173.497803	1643041.0
174.112198	2509722.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118253
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118253
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118253
SCANS=3315
51.529202	1282518.0
52.044498	963777.6875
55.054199	1252456.0
66.936699	931126.125
71.085197	50606272.0
71.090103	6191597.0
76.039001	83041536.0
76.044502	10221960.0
76.046997	2889064.0
98.901299	827138.6875
99.080101	51697700.0
99.088097	4447511.0
128.107407	926475.1875
156.102097	1055040.0
168.483398	1192948.0
174.112503	1241507.0
195.177704	1026575.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118255
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118255
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118255
SCANS=3316
55.054199	1342437.0
55.970402	740670.1875
62.158298	717894.125
71.085197	36380180.0
71.090202	4997603.0
76.039001	60570980.0
76.044502	7693554.0
77.595398	805651.125
99.080101	37414680.0
99.087997	3066245.0
110.606903	825185.1875
120.708801	781902.3125
174.112701	909896.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118257
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118257
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118257
SCANS=3317
50.076302	284230.8125
71.085197	3100176.0
76.0336	6413259.0
76.038902	189580896.0
76.044502	23476730.0
76.046997	6394452.0
93.360703	406483.1875
99.080002	5788598.0
126.955498	295441.8125
128.106598	1323097.0
142.188095	333826.09375
156.1017	27236350.0
160.742996	382588.0
184.661896	309063.6875
202.538406	357296.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118259
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118259
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118259
SCANS=3318
61.3358	782223.3125
67.944504	967873.8125
71.085297	2441658.0
76.0336	4639881.0
76.038902	143386400.0
76.044403	17472850.0
76.046997	5251983.0
96.888199	883958.375
99.0802	3426895.0
128.107101	1298867.0
156.101593	18899300.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118261
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118261
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118261
SCANS=3319
51.902	501665.1875
55.126099	549833.0
71.085403	771944.0
76.038902	53675160.0
76.044403	6321138.0
76.046898	1860621.0
79.292397	557414.125
86.242798	558470.8125
91.617599	560917.8125
99.0802	1648846.0
123.958504	587667.0
133.581894	524924.875
156.1017	7044134.0
173.477905	956278.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118263
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118263
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118263
SCANS=3320
76.039001	9107881.0
76.044502	1044111.0
156.101807	1193623.0
162.658096	246703.59375
173.476807	551927.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118264
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118264
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118264
SCANS=3321
51.922798	20700.320312
54.835999	21476.199219
55.054001	68046.171875
55.449799	19359.539062
59.4855	21593.339844
61.231701	20819.589844
62.774899	23427.990234
69.5746	22510.869141
71.002197	31711.169922
71.006401	32931.769531
71.085197	2567151.0
71.165802	30056.320312
75.951897	34450.378906
76.039001	2975517.0
76.128304	36824.960938
81.069603	36561.960938
81.631599	23413.089844
98.692703	21843.949219
99.0802	880825.375
155.026596	21011.970703
159.307205	22549.900391
176.627396	21226.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118266
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118266
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118266
SCANS=3322
55.0541	85721.609375
71.085197	2248873.0
71.092102	63289.628906
71.166603	24661.330078
74.756203	24829.150391
75.770203	25818.470703
75.9524	36202.378906
76.039001	2502417.0
76.046501	63413.359375
76.128601	25262.539062
81.069603	45901.710938
84.8172	26590.509766
99.080101	795199.375
145.502899	24129.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118268
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118268
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118268
SCANS=3323
52.605099	23168.550781
54.330101	19715.259766
55.054001	67439.84375
61.3097	18701.970703
62.671001	18994.0
71.007202	29833.539062
71.085297	2129924.0
71.1651	30921.109375
75.953003	30402.019531
76.039001	2505849.0
76.127403	25641.050781
81.069901	37597.890625
88.090401	19604.210938
99.0802	813343.875
99.087196	46836.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118270
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118270
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118270
SCANS=3324
55.054001	44762.539062
58.2495	21924.769531
70.201897	22442.230469
71.007797	65264.308594
71.085297	2337776.0
71.165001	45890.621094
75.9534	65322.578125
76.039101	2681718.0
76.122704	37976.351562
76.127602	59210.621094
81.069901	25047.980469
87.622498	20757.089844
88.150597	23629.810547
99.0802	884184.8125
116.939102	20297.25
126.448402	24632.029297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118272
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118272
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118272
SCANS=3325
51.278099	23221.449219
55.054001	50185.25
65.604401	20504.119141
66.062401	20994.019531
71.007797	74711.8125
71.085197	2348778.0
71.165398	49019.28125
75.953201	69540.140625
76.039001	2874022.0
76.127602	55199.710938
81.069702	40992.441406
99.0802	915017.5
116.541496	21280.169922
197.279999	22453.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118274
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118274
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118274
SCANS=3326
55.112202	14417.30957
66.738098	16109.370117
68.759201	13991.040039
71.085197	87415.8125
73.554398	13193.469727
75.944702	20278.390625
75.951401	113250.398438
75.955803	35773.78125
76.039001	6726155.0
76.120598	23441.050781
76.124199	30190.890625
76.129303	66197.757812
99.080101	157043.09375
105.507004	14031.200195
106.729897	14169.540039
114.432404	14477.230469
128.107101	62839.378906
147.349197	16234.969727
156.101898	527417.3125
180.791	17944.160156
206.289001	15301.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118276
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118276
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118276
SCANS=3327
55.414501	16225.929688
71.085197	89775.492188
75.951698	88501.78125
76.038902	6943541.0
76.129204	61334.308594
99.080002	140359.296875
120.288498	21287.550781
122.918098	15410.849609
128.106903	50635.660156
156.1017	528936.875
169.251602	15137.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118278
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118278
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118278
SCANS=3328
60.201698	22154.570312
61.325001	18353.810547
71.085297	66488.882812
75.306503	18450.609375
76.039001	6641273.0
99.080002	130849.703125
116.128799	20696.900391
121.454597	24148.970703
128.106705	58343.421875
129.969498	19244.300781
142.662796	21707.689453
153.752396	19510.009766
156.101593	497255.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118279
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118279
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118279
SCANS=3329
64.079399	20382.759766
71.085297	77450.726562
72.669899	17456.410156
75.944298	18373.310547
75.949997	28416.259766
76.039101	5937122.0
76.046898	149143.90625
76.130798	41597.738281
99.080299	103754.5
101.5494	16952.730469
128.106903	51786.398438
136.876602	21309.859375
156.101898	472009.1875
172.826904	21605.439453
183.551407	20384.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118281
PEPMASS=174.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1773416 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118281
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118281
SCANS=3330
52.841499	19863.519531
58.995399	15241.169922
59.278198	19083.710938
71.085197	39634.410156
76.039001	3820107.0
99.0802	80625.539062
128.106796	31068.580078
156.1017	300948.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118283
PEPMASS=195.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ferulic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)/C=C/C(=O)O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118283
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118283
SCANS=3331
50.0154	164408.703125
55.020599	113018.0
62.015598	243059.203125
63.0228	1317063.0
65.038399	908788.5
65.042503	146029.296875
78.046204	4517578.0
78.051903	561342.5
79.054001	741017.3125
89.0383	36560008.0
89.045197	3524286.0
89.048302	1369636.0
91.054001	2459471.0
91.060997	210392.5
93.033401	123678.796875
95.049004	1857180.0
95.056396	157107.0
103.054001	820417.1875
105.033203	1073022.0
105.044502	1195754.0
106.0411	2991151.0
106.049896	265441.40625
107.048798	538665.125
107.056702	218686.59375
108.107002	118521.703125
108.843498	114440.203125
111.0438	557250.1875
117.033302	27503740.0
117.043701	1755774.0
117.047897	981078.3125
118.041496	260439.5
119.048798	296077.0
119.057701	114869.703125
121.064598	702502.0
124.051697	646722.8125
125.060097	226222.296875
129.0448	269761.09375
133.066895	104439.0
134.036102	8875762.0
134.048706	479376.5
135.044006	4727727.0
135.056503	225828.40625
145.028305	29127990.0
145.042297	1402125.0
145.048203	976948.625
147.044495	170135.59375
149.059692	13119680.0
149.074295	594885.5
149.080307	414086.59375
153.054901	248409.59375
162.031204	1176730.0
163.039001	2759802.0
164.1698	117286.601562
173.498901	226877.40625
177.054794	75570392.0
177.073502	2773874.0
177.081299	2306794.0
194.145599	101747.0
195.065399	1349237.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118285
PEPMASS=195.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ferulic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)/C=C/C(=O)O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118285
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118285
SCANS=3332
63.0229	1210587.0
63.026699	350228.8125
65.0383	724612.375
65.111	212362.0
78.046097	3708106.0
79.054001	716828.625
89.0383	31147160.0
89.045097	2885683.0
89.048302	1170410.0
91.054001	2571721.0
93.070297	182641.0
95.048798	1851118.0
103.053902	1182325.0
105.033302	1107115.0
105.044502	968159.625
106.0411	2425182.0
107.048798	582471.3125
111.0439	504644.5
117.033203	30696260.0
117.043602	1826298.0
117.047897	1262495.0
119.048698	303364.90625
121.0644	825243.3125
121.151497	183857.796875
124.051598	675729.625
124.060997	214462.59375
125.059502	293307.1875
134.035995	9217605.0
135.043793	5622420.0
145.028198	36958400.0
145.042206	1684503.0
145.048004	1214016.0
149.059601	15638550.0
149.074097	706614.375
149.0802	548075.3125
153.054901	351141.6875
162.030899	1183718.0
163.038895	3779754.0
177.054596	100486400.0
177.073395	3467987.0
177.081406	2947725.0
195.065201	1560835.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118287
PEPMASS=195.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ferulic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)/C=C/C(=O)O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118287
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118287
SCANS=3333
50.581902	239846.40625
63.022999	753380.3125
65.038498	651036.875
78.046097	3290405.0
79.0541	688458.3125
89.0383	29768770.0
89.045097	2833773.0
89.048401	1095171.0
91.054001	2371581.0
93.070099	278184.40625
95.048897	1824330.0
96.678596	235256.296875
103.0541	830742.375
105.033401	868915.875
105.044296	938824.125
106.041	2200135.0
107.049202	412138.6875
109.2901	240719.796875
111.044197	396421.90625
117.033203	25807050.0
117.043503	1802410.0
117.047997	910442.6875
119.049202	266677.40625
121.0653	550964.125
124.051903	549016.0
134.035995	7007333.0
135.0439	4750314.0
135.056396	310242.3125
145.028198	30182850.0
145.042206	1652900.0
145.048294	849480.3125
149.059601	12868220.0
149.073807	562448.5
153.055496	401053.90625
162.031403	1237299.0
162.328003	252184.0
163.038895	3095041.0
177.054596	71922384.0
177.073303	2688631.0
177.081207	2181031.0
195.065002	1228424.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118290
PEPMASS=195.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ferulic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)/C=C/C(=O)O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118290
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118290
SCANS=3334
51.648201	207156.203125
52.565201	208728.796875
59.2192	206757.796875
63.023102	361973.8125
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162.030396	657376.6875
163.038696	1533561.0
177.054504	33795860.0
177.081604	911249.8125
195.065399	758803.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118292
PEPMASS=195.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(E)-Ferulic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)/C=C/C(=O)O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118292
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118292
SCANS=3335
52.068401	118108.703125
56.7645	95933.539062
59.361198	99899.210938
63.0228	207527.09375
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103.054199	138791.203125
105.0336	175263.203125
105.045403	122311.398438
106.041	595980.125
113.545898	106040.0
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121.064697	183536.296875
124.052101	206334.796875
134.035995	1865727.0
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145.028107	6382032.0
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162.031693	245158.796875
163.038803	596904.6875
173.475204	199613.703125
175.567993	110768.101562
177.054596	14696840.0
177.073395	567767.375
177.080902	435109.90625
195.064697	263342.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118295
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Traumatic Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118295
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118295
SCANS=3336
51.022999	19287.740234
53.0383	112163.703125
53.041401	20319.390625
55.014301	92862.617188
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125.095802	67556.882812
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131.085098	98932.15625
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133.065796	11802.160156
133.1008	121172.0
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166.130402	25970.630859
175.111496	99959.5625
183.137695	592920.625
193.121994	139071.703125
211.132706	53849.339844
229.143204	461414.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118297
PEPMASS=229.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Traumatic Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118297
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118297
SCANS=3337
50.015301	10324.290039
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208.517303	8518.269531
211.133102	49351.878906
229.143295	428139.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118299
PEPMASS=229.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Traumatic Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118299
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118299
SCANS=3338
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183.137695	519895.0
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211.133194	51601.5
229.143097	394022.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118301
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118301
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118301
SCANS=3339
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229.143494	400950.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118303
PEPMASS=229.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118303
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118303
SCANS=3340
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118305
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118305
SCANS=3341
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006118306
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=PI
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INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118306
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118306
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006118308
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SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006118308
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118308
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256.070007	2047659.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118310
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118310
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118310
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105.001198	958223.1875
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115.054398	1376132.0
118.041199	1021943.0
119.048798	5661316.0
121.028503	2532732.0
121.038498	977828.125
128.061905	9012250.0
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131.048599	2952409.0
133.027802	3297210.0
134.035797	2793290.0
137.023102	42855900.0
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141.069901	2295372.0
143.049194	913559.875
143.085205	3269629.0
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149.023499	2581535.0
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153.084595	895364.625
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157.064606	6456023.0
165.070007	1199867.0
169.064407	2910797.0
171.080505	7339648.0
181.064697	27536280.0
182.072403	2405640.0
184.051605	4157682.0
197.059296	3000110.0
198.067596	3061407.0
199.075394	52220352.0
199.098206	1608469.0
209.059906	3253053.0
211.076096	1307441.0
226.063293	1253555.0
227.070404	23520790.0
237.035797	868231.375
237.054901	9394227.0
255.065308	325618112.0
256.070099	1155382.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118311
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Daidzein - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118311
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118311
SCANS=3345
50.817101	796238.625
53.082699	839637.3125
54.325298	881749.5
55.017799	2024881.0
62.554401	797687.1875
65.0383	2708293.0
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65.360703	792663.625
68.9972	1797328.0
70.658401	773390.3125
74.080399	798970.875
81.032997	3070561.0
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119.048897	4138172.0
121.028603	1991232.0
126.371399	849501.3125
128.061905	6325245.0
129.069595	4110055.0
131.049301	1982847.0
131.085907	1077603.0
133.028305	2648446.0
134.036697	1172535.0
137.023102	29729170.0
137.035706	1225726.0
141.070206	1801841.0
143.086105	2018572.0
145.028107	5257485.0
147.043793	883501.375
149.023895	2008394.0
152.061798	7929418.0
153.069901	9931599.0
155.060394	1448324.0
157.064606	4961752.0
169.065506	2030899.0
171.080399	5122346.0
173.496994	2812765.0
181.064697	21602650.0
182.073303	1677045.0
184.052307	2020477.0
185.059799	955790.0
197.059692	2987707.0
198.068802	1379270.0
198.449707	791908.8125
199.075302	41157648.0
209.059097	2577308.0
211.076508	1056064.0
227.070404	16358680.0
237.054596	7949175.0
255.065308	255494000.0
255.112503	6811924.0
256.070496	1735711.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118313
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Daidzein - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118313
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118313
SCANS=3346
119.049004	594109.875
121.028397	1274811.0
121.1427	647622.5
121.569397	517233.8125
133.028107	2190926.0
137.023102	40407432.0
137.036194	2012059.0
141.069595	538996.875
145.028397	7708715.0
149.022995	2276616.0
157.065002	2677381.0
165.069901	2709553.0
171.080795	1539694.0
173.477005	1794310.0
180.522903	501764.8125
181.065002	2606710.0
182.663803	514459.09375
185.059692	3047259.0
199.075394	55563768.0
199.098404	1811326.0
209.060104	2378212.0
211.075699	2730820.0
213.054001	882014.625
222.836304	703271.3125
227.070496	31414070.0
237.054993	10356740.0
255.065399	273837408.0
256.06839	1777203.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118314
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Daidzein - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118314
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118314
SCANS=3347
65.934898	845528.3125
111.656097	962300.125
118.672501	899659.375
119.049599	1357003.0
133.028595	2204381.0
137.022995	45880980.0
137.036102	2312541.0
143.085907	940574.125
144.285995	989735.375
145.028198	8983412.0
149.023102	2002374.0
157.064697	3030754.0
163.276993	849565.5
165.070007	2390183.0
171.081207	1707502.0
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184.630203	997399.5
185.059402	3414885.0
199.075302	61913260.0
199.098404	1985533.0
209.060303	2059676.0
211.075897	2341458.0
213.055801	1022091.0
227.070404	34789392.0
237.054703	12620580.0
255.065308	297981696.0
256.068909	2310154.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118316
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Daidzein - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118316
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118316
SCANS=3348
67.073196	937019.1875
108.874802	997387.8125
111.502701	1180910.0
121.028297	1686135.0
133.028793	1367068.0
137.023102	33924060.0
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145.028198	6073784.0
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185.060593	2013503.0
196.688004	1026195.0
199.075302	42648592.0
211.076294	1862969.0
227.070404	23575790.0
237.054703	8640706.0
255.065399	189070496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118318
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Daidzein - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118318
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118318
SCANS=3349
119.240097	794377.875
137.022995	16854700.0
145.028305	3894177.0
147.686905	632754.1875
157.064499	1919026.0
173.472794	1070025.0
181.063995	1034250.0
185.060806	1016383.0
199.075195	23299840.0
200.438004	748540.875
211.075394	1544203.0
227.070297	12900920.0
237.054794	4374606.0
255.065308	102688400.0
256.06839	1546137.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118320
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Daidzein - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118320
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118320
SCANS=3350
95.776901	291324.40625
137.023102	4499716.0
145.028198	1074688.0
149.333694	314112.6875
199.075394	5771685.0
211.075806	298078.6875
227.070206	3316749.0
237.054504	1593662.0
255.065399	28789830.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118321
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Daidzein - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118321
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118321
SCANS=3351
51.020699	12695.719727
51.0233	44218.0
53.002602	22286.380859
53.035999	12746.240234
53.0387	194875.203125
54.2784	8190.930176
54.9646	40854.878906
54.9673	14290.5
55.018002	1658559.0
55.069801	22431.380859
55.072899	25649.669922
63.023201	42065.910156
64.9701	54850.449219
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65.038696	2536947.0
65.1054	27028.949219
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68.9972	1150194.0
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75.023399	12270.179688
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78.046501	191316.296875
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88.9291	9135.929688
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90.9468	51434.78125
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254.5336	200748.40625
254.561493	42872.871094
254.609299	28985.960938
254.649994	13489.080078
255.065796	18197250.0
255.504303	16469.960938
255.543304	16541.949219
255.566193	27592.380859
255.584106	112138.601562
255.615402	103788.0
255.636993	30729.859375
256.069214	44417.871094
256.178986	11798.870117
256.204803	14164.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118323
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IN00295 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118323
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118323
SCANS=3352
51.402302	633208.5
62.743999	603482.125
68.997299	845202.125
79.054199	1226871.0
90.046204	2612792.0
95.217003	766699.5
103.053902	2250622.0
103.889503	976309.3125
105.033798	811548.125
105.069801	1532907.0
107.048698	8929449.0
108.020302	3877345.0
109.386002	690619.8125
118.041	24833360.0
128.062607	1089555.0
129.070496	1063590.0
133.028305	2047023.0
133.064407	5121233.0
137.022995	9404498.0
141.069901	1893581.0
142.078094	1041461.0
152.061996	4343414.0
153.069901	3282845.0
154.025894	9989629.0
155.048996	716905.125
156.056793	6793444.0
157.064407	2109145.0
158.072403	1844181.0
163.038895	2039247.0
165.070099	764034.875
169.064804	7075605.0
170.072601	9435228.0
180.057907	2000204.0
181.064697	13135320.0
182.072205	4228444.0
183.080505	1096440.0
184.052002	2820847.0
185.097198	1234044.0
195.080704	2311240.0
196.052597	1555204.0
197.059601	44010340.0
198.067398	11630580.0
200.046799	2893338.0
208.053101	1165726.0
209.060303	2101670.0
210.067505	760231.0
213.091003	36111260.0
225.054504	17640690.0
226.0625	30165940.0
227.065094	931551.875
237.054703	36093248.0
239.070908	953425.625
241.086197	909634.125
253.049805	39089360.0
254.057404	36085820.0
269.081085	392075008.0
269.133606	9539073.0
270.084503	6315138.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118325
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IN00295 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118325
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118325
SCANS=3353
55.017899	916089.125
68.9972	1017722.0
75.023499	949130.375
79.054298	1523130.0
90.045998	2640161.0
95.048897	1090093.0
103.054199	1814342.0
105.033203	968711.8125
105.069397	1495328.0
107.048698	8616642.0
108.020203	3468223.0
118.041	24906200.0
128.062195	1743938.0
129.070007	1326034.0
133.028595	1126470.0
133.064407	6013333.0
137.022995	12906950.0
141.070602	1451324.0
152.061798	4203581.0
153.070007	3889492.0
154.025803	10810900.0
156.056702	6749936.0
157.065002	2204391.0
158.072205	2613602.0
163.0401	2173788.0
165.071198	2102294.0
169.064896	7859014.0
170.072495	9161301.0
180.0578	1739020.0
181.064697	13426310.0
182.072296	4713641.0
184.051605	2862975.0
185.097	1012910.0
190.664398	844938.625
195.080994	2020613.0
196.052597	1981100.0
197.059601	41258992.0
198.067307	11688300.0
200.046707	2989724.0
208.052994	1191379.0
209.060699	2655879.0
211.041199	1039458.0
213.090897	38669160.0
225.054596	17550940.0
226.062393	31346910.0
237.054596	38946112.0
241.087494	1584610.0
253.049606	40378840.0
254.057404	39139912.0
264.737305	967800.125
269.080994	432344192.0
269.133301	10630510.0
270.084412	7420122.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118326
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IN00295 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118326
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118326
SCANS=3354
79.054199	1200812.0
90.046501	2155062.0
90.275803	998990.125
95.0495	1341760.0
103.054298	1697155.0
105.07	1884276.0
107.048698	8373747.0
108.020103	2851784.0
118.040901	22642350.0
118.0513	1451913.0
123.043999	1449569.0
128.062103	1454537.0
133.028107	1320264.0
133.064407	4077491.0
137.022995	9906612.0
152.062195	3190206.0
153.069901	3647436.0
154.025894	11154040.0
156.056396	3754195.0
157.066193	1850040.0
158.0728	1830571.0
163.0392	1728731.0
165.070007	1111411.0
169.064697	6943080.0
170.072495	8511487.0
180.057297	2092090.0
181.064499	10407640.0
182.072098	5239592.0
184.051407	1751894.0
195.081604	1978830.0
196.051193	2757330.0
197.059494	38219820.0
198.0672	9884933.0
200.047302	1974888.0
209.060593	2100458.0
213.090897	32459050.0
225.054596	19722340.0
226.062302	26245260.0
237.054504	34214952.0
238.324905	1027552.0
241.0867	1375478.0
253.0495	35243112.0
254.057205	32990650.0
269.080902	382751808.0
270.084412	9454542.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118327
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IN00295 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118327
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118327
SCANS=3355
52.637199	714263.0
52.7094	753627.625
60.804699	721582.8125
65.676201	837427.875
68.996902	1403932.0
72.883301	821446.3125
73.904198	884094.125
79.054298	1092218.0
80.470001	751297.6875
81.0336	1016363.0
86.307098	893116.375
90.046204	2916134.0
95.049599	1544734.0
96.136398	944631.875
99.535599	803994.375
103.054398	1440341.0
107.048897	7420854.0
108.020103	3099159.0
118.041	23853640.0
118.051201	1765847.0
122.068703	818124.625
128.061798	2064454.0
133.064606	4422532.0
136.015701	1161979.0
137.023102	8867332.0
141.069901	954815.0
152.061905	4072579.0
152.074402	972643.125
153.069794	3921708.0
154.025803	9836564.0
156.0569	6141453.0
157.064606	3131909.0
158.072906	3032555.0
158.086395	840393.8125
163.039307	1897792.0
165.070404	1445403.0
168.057602	1205622.0
169.064697	7123355.0
170.072693	9072757.0
180.0578	1677485.0
181.064804	12394120.0
182.072601	4222845.0
184.052307	2610512.0
195.083099	1685585.0
196.050995	2522811.0
197.059692	44363808.0
198.067596	11331580.0
200.0466	2954561.0
208.053604	1367218.0
209.061401	1917005.0
213.091095	34476552.0
225.054703	18673210.0
226.062607	29648070.0
237.054794	35994120.0
241.087402	1538773.0
253.049805	35376368.0
254.057495	32617380.0
269.081207	404101088.0
269.133698	9984246.0
270.084198	2862215.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118328
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IN00295 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118328
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118328
SCANS=3356
56.821301	923112.3125
79.054001	1166763.0
90.046501	1809358.0
95.0494	930871.6875
103.054001	1004974.0
107.048798	4522253.0
108.020599	2566084.0
118.041	14788530.0
128.062302	1370774.0
133.064407	2608881.0
137.023102	8111917.0
152.061905	3413856.0
153.070007	2435998.0
154.025894	6933900.0
156.057007	4100843.0
157.065399	1390565.0
158.072906	1692014.0
163.039795	1485630.0
169.064697	4632612.0
170.072495	6048536.0
180.0578	1876026.0
181.064697	8598315.0
182.0728	3165283.0
184.052704	1048788.0
195.0811	1331901.0
196.053101	2009464.0
197.059601	29104450.0
198.067398	6905306.0
200.047699	1056710.0
209.060806	994074.375
213.091003	21777500.0
225.054596	13121620.0
226.062607	20921090.0
237.054596	22731760.0
241.087906	1231803.0
253.049896	26917670.0
254.057495	20952730.0
269.081085	270596512.0
270.088013	2104738.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118329
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IN00295 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118329
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118329
SCANS=3357
71.316704	694724.3125
107.048798	11780100.0
118.040901	5473551.0
137.023193	3415597.0
147.044998	1018860.0
154.025803	5901233.0
163.038803	2945979.0
183.705994	867267.375
184.969696	686879.5
199.076004	1731584.0
213.091003	32826030.0
226.064102	1521229.0
237.054794	37373128.0
239.070801	1339813.0
241.085999	5811705.0
251.072098	959407.1875
253.049698	10717680.0
254.057495	84264016.0
254.103699	2436616.0
269.081085	370548416.0
270.084686	2501468.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118330
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IN00295 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118330
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118330
SCANS=3358
107.048698	13680930.0
118.041	6862544.0
137.022903	5422027.0
146.211807	979443.625
154.025696	6146928.0
154.040497	1737359.0
163.038605	4143862.0
164.085907	902752.8125
195.080795	943227.6875
199.076706	1823383.0
211.395493	981452.625
213.091003	40337280.0
226.063705	1081809.0
237.054703	44941872.0
239.071594	1403684.0
241.085907	6583687.0
253.049698	11444480.0
254.057495	100867200.0
255.061295	1409825.0
269.080994	411821312.0
270.084595	9247307.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118331
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IN00295 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118331
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118331
SCANS=3359
81.280998	902129.625
107.048698	10105400.0
116.828598	844915.875
118.0411	5380714.0
135.236893	970088.1875
137.022903	1988419.0
154.025803	5701349.0
163.039307	2493737.0
199.076401	1124945.0
213.090897	27536910.0
226.062607	1353068.0
237.054504	30009370.0
239.070694	1736406.0
241.0858	5744552.0
253.0495	9524533.0
254.057297	72467800.0
269.080902	287597888.0
269.132996	7050010.0
270.0849	3846695.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118332
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IN00295 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118332
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118332
SCANS=3360
85.747902	677658.625
100.800201	665619.6875
107.048798	7447827.0
118.0411	3513503.0
121.560097	710889.3125
137.023102	2677295.0
138.111496	646851.0
154.025894	2876365.0
163.039398	1724450.0
163.749893	760426.875
174.500504	727234.375
199.075302	1044112.0
205.2565	789961.625
213.090897	20160510.0
213.115906	889768.375
226.063202	1431349.0
237.054596	24048000.0
239.072006	1144943.0
241.086197	3394958.0
241.111893	703035.3125
253.050095	5276442.0
254.057495	51240840.0
269.080994	208537504.0
270.084503	4265241.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118333
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IN00295 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118333
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118333
SCANS=3361
107.048698	4806269.0
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269.08139	127798400.0
270.084686	1892243.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118334
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118334
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118334
SCANS=3362
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006118335
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
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INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118335
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118335
SCANS=3363
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006118336
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
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SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118336
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118336
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239.072296	56483.328125
241.086594	111448.601562
251.071701	34870.171875
252.527405	42499.449219
253.050003	2568513.0
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268.476288	62802.730469
268.512085	405061.5
269.081299	26142860.0
269.671814	397325.0
270.085388	129593.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118337
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IN00295 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118337
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118337
SCANS=3365
55.017899	100440.203125
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268.506897	155084.296875
269.080597	13836430.0
269.675293	144042.90625
270.082214	72921.507812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118338
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IN00295 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118338
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118338
SCANS=3366
91.015999	8269.230469
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149.302002	7986.220215
154.026199	48961.300781
163.039001	39386.871094
173.516205	16440.400391
187.285294	7995.359863
199.075302	15076.959961
213.091095	354967.0
226.062393	14111.049805
237.054703	375052.3125
239.070099	19833.949219
241.086197	72473.796875
253.050003	85207.476562
254.032898	11861.589844
254.057495	904055.8125
269.080994	4554332.0
270.084412	40339.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118339
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=IN00295 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118339
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118339
SCANS=3367
74.0588	3626.429932
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237.054703	65996.976562
237.076202	5183.790039
241.085693	10168.05957
253.050003	21278.900391
254.057297	161991.59375
269.080994	770572.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118340
PEPMASS=273.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Naringenin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118340
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118340
SCANS=3368
55.017799	832579.1875
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248.459	714954.625
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006118341
PEPMASS=273.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Naringenin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118341
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118341
SCANS=3369
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231.065598	1243230.0
255.066193	1858302.0
273.075806	286474912.0
274.078888	6606039.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118342
PEPMASS=273.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Naringenin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118342
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118342
SCANS=3370
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255.066895	1957649.0
273.076202	256386704.0
274.080994	2147829.0
281.117889	888313.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118343
PEPMASS=273.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Naringenin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
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INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118343
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118343
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274.079498	5755447.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118344
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Naringenin - 40.0 eV [M+H]+
PI=PI
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INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118344
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118344
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179.035904	879949.6875
189.054504	1234398.0
273.076202	149547104.0
274.079407	2462106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118345
PEPMASS=273.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Naringenin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118345
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118345
SCANS=3373
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189.054596	9366128.0
207.048798	772317.125
207.065399	7305381.0
231.065399	12730260.0
255.065201	3952221.0
273.076111	9599105.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118346
PEPMASS=273.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Naringenin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118346
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118346
SCANS=3374
83.223198	966575.3125
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213.054993	1075792.0
231.065308	11127030.0
255.064697	4787646.0
261.439301	1091359.0
273.076111	7630023.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118347
PEPMASS=273.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Naringenin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118347
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118347
SCANS=3375
78.632896	1012146.0
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121.028297	1665934.0
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163.075302	2098454.0
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179.033798	9603771.0
185.0448	1621571.0
189.054596	9353178.0
207.065201	4994574.0
231.065598	9182739.0
234.469894	1189195.0
255.065308	2852886.0
273.076508	7230666.0
280.100006	1153510.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118349
PEPMASS=273.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Naringenin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118349
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118349
SCANS=3376
87.680901	789792.3125
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119.048798	4708918.0
121.0289	847565.1875
121.065002	1710286.0
123.0438	1056138.0
147.043793	131309504.0
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153.039703	4760694.0
163.0755	1047815.0
171.028702	11986490.0
179.033905	6721547.0
185.045197	1415002.0
189.054596	4985552.0
207.065308	3287435.0
231.065506	5477053.0
255.065994	1288600.0
273.076111	4995848.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118350
PEPMASS=273.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-Naringenin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118350
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118350
SCANS=3377
76.182198	536199.1875
79.829697	510466.09375
92.202103	478233.8125
119.048798	2707049.0
121.028397	733727.0
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125.403099	522520.8125
147.0439	54879780.0
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148.048203	765318.0
151.039398	584814.8125
153.018097	63135380.0
153.039597	2198436.0
156.678604	511818.1875
171.028793	6441125.0
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207.066605	1106647.0
231.065201	3299212.0
244.489304	598113.0
255.067596	897400.625
273.076599	1663093.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118352
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118352
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118352
SCANS=3378
55.017899	231877.0
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68.681503	158314.703125
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103.054199	209519.40625
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171.029007	233809.40625
171.044205	710987.375
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175.039001	270334.09375
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183.028702	1331037.0
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193.013	537794.375
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195.028595	857385.875
199.039001	747900.5
203.034103	950147.3125
204.040695	233039.09375
207.028503	515040.3125
208.035507	185695.203125
216.042801	333715.59375
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219.028793	512259.8125
221.045105	439490.3125
227.034103	492315.5
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232.0383	328511.1875
233.046402	225800.296875
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245.044296	5991931.0
246.0504	200413.0
249.039902	222973.203125
255.028397	669699.625
263.055511	592449.875
272.034698	257086.5
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290.042389	1309598.0
301.033905	955272.625
319.045197	67788088.0
320.048492	2453822.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118354
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118354
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118354
SCANS=3379
55.017899	187144.796875
65.038597	404181.6875
67.017799	337021.0
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105.033501	220955.90625
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291.050415	384464.90625
301.034698	1420191.0
319.045105	84248288.0
320.048615	2452381.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118356
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118356
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118356
SCANS=3380
55.377998	194783.90625
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320.048889	1723815.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118358
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118358
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118358
SCANS=3381
51.694901	171574.09375
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290.042908	1078798.0
301.035797	900134.625
319.045593	47558320.0
320.049713	1187100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118360
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118360
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118360
SCANS=3382
56.229599	112839.101562
67.0177	209862.796875
68.996803	1053286.0
69.033501	148492.90625
79.546204	159161.90625
81.033401	193283.203125
91.054298	123652.398438
93.033798	180552.40625
97.028397	167467.09375
105.070396	179243.40625
108.949097	123231.296875
109.028198	626230.625
111.007401	1249400.0
111.0439	238733.5
121.028801	176802.0
121.064697	227711.59375
123.043701	173310.0
123.398003	141348.0
125.023399	275685.6875
126.031303	141612.5
127.038597	377679.5
133.0289	183544.703125
137.023102	1766321.0
139.038605	204458.203125
147.043701	208869.5
149.023102	182992.796875
153.018005	9154344.0
153.0401	321494.90625
161.0233	179074.5
161.060196	241207.5
165.018097	2449551.0
166.025604	523725.5
171.044098	371099.1875
175.039703	275228.6875
177.054398	366275.5
179.033997	1245052.0
183.028595	944997.625
189.054398	809226.125
193.012604	211984.796875
195.028595	566769.0
199.038696	361567.40625
203.033798	652215.3125
207.028702	411971.1875
209.042603	133559.40625
217.049606	3436585.0
219.0289	201091.09375
221.044205	234575.40625
227.032593	269671.5
229.049301	178140.703125
231.029602	337267.40625
231.877899	142185.5
235.061096	251819.296875
244.038406	285692.6875
245.044495	4045468.0
246.0457	156641.40625
255.029495	512460.40625
263.055603	536816.625
273.039612	3593325.0
290.042908	998079.125
291.049408	171428.90625
301.034607	873788.8125
319.04541	41851500.0
320.048706	1283076.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118361
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118361
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118361
SCANS=3383
103.835403	63230.980469
109.028099	995815.125
111.007401	938200.6875
125.023003	101912.796875
127.038803	972780.625
136.047607	66623.28125
137.011795	89847.929688
137.023193	1419901.0
153.018097	8587339.0
153.054504	684765.375
163.039505	73866.226562
164.588303	63230.46875
165.018204	9919047.0
166.025604	543385.875
177.054398	669895.125
179.033905	1978457.0
183.028503	528370.0
189.054703	169576.90625
193.013107	777013.5
194.021103	154799.296875
195.0289	1633023.0
199.038406	98190.898438
201.055496	133702.796875
201.803299	58756.910156
203.033997	213468.59375
207.0289	653839.875
209.044098	215224.296875
211.022095	82905.53125
217.049805	1327884.0
221.044907	458756.3125
223.024597	79582.742188
227.034393	495126.3125
229.050095	455102.90625
231.029007	499148.8125
235.023895	855830.8125
235.060898	274159.8125
240.200302	73239.03125
245.0448	7959707.0
246.0495	92000.828125
249.039902	203762.09375
255.029297	1806977.0
257.044403	166095.40625
259.024811	152869.0
263.055511	5277595.0
264.058685	78642.117188
272.035706	66475.898438
273.039886	22291690.0
274.044006	273985.59375
277.035706	248599.5
283.024506	1217523.0
290.042786	4257982.0
291.050415	1221807.0
301.035309	7912134.0
302.039795	96213.90625
319.045898	25186730.0
320.049408	2457988.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118363
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118363
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118363
SCANS=3384
109.028099	1242802.0
111.007202	1017097.0
127.038696	1080606.0
137.023102	1528349.0
153.018005	9018819.0
153.054398	932952.875
165.018097	10962880.0
166.025208	872325.8125
177.054993	507649.8125
179.0336	2029060.0
183.028397	625184.3125
193.013107	767266.5
195.028702	1734210.0
203.034302	291416.8125
207.029999	608895.375
209.045197	291362.5
213.649597	226064.796875
217.049606	1387513.0
221.0439	442136.8125
227.034698	335289.09375
229.049393	400868.0
231.028305	422673.59375
235.023895	896371.1875
235.061295	262355.6875
245.044693	7809249.0
246.048798	289159.3125
255.029099	2170209.0
263.055389	5252734.0
273.039795	23878150.0
274.043091	578625.625
283.024506	1146758.0
290.042511	4164901.0
291.050415	1325749.0
301.035004	8825446.0
319.045807	17264070.0
320.049011	713231.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118366
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118366
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118366
SCANS=3385
109.028099	852725.6875
111.0075	634097.375
127.038597	869182.3125
137.023102	1236568.0
153.004105	269898.90625
153.018097	5586629.0
153.054092	648284.8125
162.684998	208162.09375
165.018097	6539104.0
166.024307	505495.90625
173.474701	646091.5
177.054306	388742.90625
179.033798	1234179.0
183.028595	335294.90625
193.013794	403797.3125
195.029007	897688.875
207.0298	523329.09375
217.049896	858403.625
219.749802	160548.296875
221.044495	387061.6875
222.628296	179354.796875
227.035095	254030.296875
229.050293	332181.8125
231.029694	311611.90625
235.024597	517234.09375
245.0448	5663488.0
255.029205	1281876.0
259.28009	168783.0
263.055511	3430963.0
273.039795	14711760.0
274.044312	245610.90625
283.024292	871356.3125
287.646301	211457.09375
290.042694	2431668.0
291.05011	861291.6875
301.035004	4970204.0
319.045807	11948080.0
320.049805	645594.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118367
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118367
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118367
SCANS=3386
84.435997	81776.328125
96.575699	78529.242188
104.315399	81367.132812
107.015503	87644.109375
109.028099	376277.1875
111.007202	468035.8125
127.038498	424213.1875
137.023102	597245.0
140.048599	90750.46875
153.004105	139438.296875
153.018097	3582024.0
153.054398	305969.3125
165.018097	4118876.0
166.026199	180574.0
177.054306	339441.59375
179.033798	803432.0
183.0289	287344.8125
193.013107	386181.09375
195.029099	589788.8125
207.028595	254663.296875
214.711304	96341.476562
217.049805	521338.0
221.045593	250485.40625
227.033798	206049.5
231.029694	142470.296875
235.023193	257394.40625
236.806396	112686.703125
245.0448	3205210.0
255.0289	757639.375
263.055298	2162818.0
273.039795	9547051.0
274.043488	278347.09375
283.023193	411368.90625
290.042603	1613541.0
291.050598	500446.3125
301.035004	3436298.0
302.036896	104261.296875
309.991913	102389.296875
319.045807	7302887.0
320.049194	275009.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118369
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118369
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118369
SCANS=3387
83.321098	73402.132812
84.540802	66990.046875
90.3284	64479.378906
109.028	290017.0
111.007401	337537.0
127.038597	299666.6875
137.022995	420321.5
153.003998	130160.203125
153.018005	2715540.0
153.054504	256373.59375
162.067398	62144.699219
165.018097	3037752.0
166.024902	207205.5
173.495499	181972.203125
177.054504	211589.203125
179.033493	562905.375
183.028397	172020.59375
191.035095	76606.257812
193.012802	219456.09375
195.028793	577302.875
207.028305	154841.5
209.045593	61668.730469
217.0495	462668.09375
221.043106	70360.382812
227.033997	154442.5
229.049698	115292.796875
231.027893	107915.796875
235.024307	250776.09375
235.060593	105959.398438
245.044601	2456898.0
255.029297	521575.6875
263.055298	1723618.0
264.058594	81585.070312
273.039795	6736262.0
274.043793	190299.90625
283.023712	343646.40625
290.042908	1162571.0
291.050415	387813.0
300.995911	149800.5
301.034912	2398821.0
319.045807	5734941.0
320.047791	148724.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118370
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118370
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118370
SCANS=3388
55.017799	9268.299805
55.16	4222.529785
57.392601	5008.810059
65.038498	13467.709961
67.017799	12022.629883
68.997002	74362.546875
69.033203	10695.070312
79.017899	13404.540039
81.033401	13579.219727
91.053703	5636.100098
93.0336	7098.220215
97.028297	10025.139648
103.054298	7290.899902
105.07	9542.129883
107.013199	6167.779785
109.028397	56435.558594
111.007698	86978.5
111.043999	21213.869141
112.034798	5645.220215
115.054199	11121.889648
120.6521	5340.47998
121.028702	13263.990234
123.043701	6362.580078
125.023399	12037.419922
126.031403	7882.189941
127.039597	10951.540039
133.029007	8119.560059
133.064606	7222.919922
135.044601	4822.140137
137.0233	78773.796875
139.039398	14253.549805
142.007706	4484.779785
143.034103	4763.27002
147.044006	16898.259766
149.023499	7208.75
152.770996	4851.200195
153.018295	424356.3125
155.048401	5713.660156
161.059494	20712.169922
162.371597	4834.649902
165.018295	95450.703125
166.026001	13300.639648
171.043701	18206.109375
173.059906	6328.47998
175.038803	5422.049805
176.527893	4518.790039
177.054199	13167.5
179.033798	41200.640625
183.029297	22877.519531
189.054703	28985.570312
193.011597	5416.209961
195.028702	16750.169922
199.039001	7739.359863
203.033798	17612.779297
217.049698	76769.523438
221.043594	6601.629883
231.027893	7667.859863
244.035995	5282.649902
245.044693	58006.898438
263.053711	7094.459961
273.039703	28505.039062
319.045013	272068.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118372
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118372
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118372
SCANS=3389
55.017799	12294.629883
65.038597	11733.879883
67.017799	11335.540039
68.922501	3693.22998
68.993202	5986.290039
68.997002	85304.992188
69.033401	11441.860352
71.012703	4766.009766
76.2761	4186.310059
79.017799	12254.740234
81.033302	17482.689453
82.195801	4387.410156
83.049698	3770.97998
91.0541	4772.22998
93.033302	8536.110352
94.389397	3721.429932
97.028603	10189.330078
103.054398	6469.75
105.032898	5236.549805
105.069603	12089.990234
107.012604	5114.75
107.049797	4030.050049
109.028297	52492.789062
111.0075	79084.023438
111.044098	18008.460938
115.054001	13666.110352
121.028	13346.25
121.0644	13351.469727
123.043602	7556.220215
125.0233	12672.950195
126.0308	11749.870117
127.039001	14024.44043
132.683701	3498.419922
133.028397	10747.049805
133.064697	8003.060059
137.023193	87029.46875
139.038696	17615.019531
143.033905	8395.349609
147.044098	17629.960938
149.023102	5509.600098
152.771103	7032.640137
153.018204	455229.40625
153.272003	7164.540039
161.023102	8473.469727
161.059799	22670.900391
162.944595	4423.02002
163.039307	4689.180176
165.018097	87626.601562
166.025406	15591.360352
171.029205	5640.620117
171.044006	17480.75
175.038696	8499.370117
177.054703	12222.160156
179.033707	37158.488281
183.028595	19230.259766
189.054504	34910.078125
193.0495	7252.939941
195.028595	16604.650391
199.038498	11410.790039
203.033997	17133.800781
207.029007	8241.929688
217.049393	75032.273438
219.029297	6156.339844
221.044098	9351.290039
227.033493	7798.629883
231.027298	5971.620117
235.022095	5484.370117
240.229507	4077.800049
245.044296	57169.019531
255.025299	3804.030029
273.039215	26512.869141
290.041992	7738.209961
319.044495	222418.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118374
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118374
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118374
SCANS=3390
50.609798	4848.810059
55.017799	10438.790039
64.514297	5207.910156
65.038498	18648.650391
67.017799	11945.19043
68.996902	96377.601562
69.033203	6207.600098
79.0177	15658.679688
81.033302	20197.869141
91.053802	7839.040039
97.027901	9387.679688
103.053902	7785.279785
105.069801	12818.099609
107.012604	6853.410156
109.028297	54391.050781
111.0075	98871.953125
111.043999	18881.779297
115.053802	13161.290039
117.070198	5836.370117
119.012802	5281.0
121.028297	12384.099609
121.065002	11399.070312
123.044601	7127.080078
125.023201	20065.470703
126.031097	8459.400391
127.039299	11637.75
130.537506	5405.950195
133.028107	13876.379883
133.064804	11215.049805
135.044006	9726.860352
137.023193	96694.132812
139.038101	9555.959961
142.071106	5063.379883
143.034103	8381.790039
146.898895	5084.379883
147.043701	19603.869141
149.023193	9735.799805
152.773407	8795.179688
153.018097	514052.8125
153.270004	8404.400391
161.023193	6026.680176
161.059494	27465.939453
165.018204	106645.796875
166.026199	19276.759766
171.044098	16850.820312
175.038605	9810.349609
177.054199	12756.660156
179.033798	45697.519531
183.028503	30475.5
189.054596	39229.789062
195.0289	19942.820312
199.038605	12403.320312
203.033905	21914.939453
207.0289	7732.720215
209.046097	5526.390137
217.0495	91153.640625
221.043106	7276.390137
245.044495	57227.878906
263.053314	7460.72998
273.039612	35714.769531
290.044586	9069.169922
319.044708	283566.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118376
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118376
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118376
SCANS=3391
55.0177	13889.719727
60.346298	6967.180176
63.9394	7857.27002
65.0382	15189.219727
67.0177	9883.980469
68.996696	73230.15625
81.033203	21764.050781
85.711601	6808.75
86.095398	6322.089844
90.308701	6824.029785
93.032997	14745.419922
97.027901	13757.160156
105.069603	11289.25
109.028099	40121.808594
111.007202	60562.421875
111.0439	10703.629883
119.012604	7322.649902
121.064598	9801.44043
127.038902	9157.620117
133.028397	14091.360352
137.022797	67537.1875
139.038605	12625.219727
147.043304	14587.69043
152.774094	9624.799805
153.017899	374140.6875
161.022995	11750.879883
161.059204	14771.679688
165.017899	65815.757812
166.025604	10657.269531
171.044098	17504.839844
177.054001	9336.400391
179.033493	28333.630859
183.0289	22885.990234
189.054596	23891.640625
195.028397	17604.060547
203.034393	15766.240234
217.049606	55405.859375
221.044098	7667.529785
245.044693	39426.921875
273.040497	24744.490234
273.255707	7072.390137
319.045502	159753.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118378
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118378
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118378
SCANS=3392
55.017799	10576.519531
65.038696	8048.02002
67.017899	10667.799805
68.997002	61511.550781
69.033501	10590.679688
71.302498	5217.509766
79.0177	6499.709961
81.033501	11946.139648
90.526001	4817.72998
93.034103	7366.379883
95.006699	4964.25
95.750702	5205.580078
97.028198	10599.040039
109.028397	31548.470703
111.007599	59169.050781
111.043701	9149.740234
115.053802	5979.850098
121.028397	8936.040039
121.064697	6340.109863
125.023399	14116.129883
127.039001	8632.419922
133.028595	9041.459961
133.064896	13092.25
137.023193	61843.988281
139.038803	14521.839844
143.032898	5706.029785
147.0439	11901.75
152.769897	5461.850098
153.018204	352126.8125
153.054306	11364.450195
161.059494	14264.610352
165.018204	68820.789062
166.026398	10604.900391
171.044006	16301.700195
173.516296	11350.769531
175.039795	7020.859863
177.054703	7335.430176
179.033707	32124.130859
183.028503	20969.099609
189.054306	19106.460938
195.029907	7806.379883
199.037704	5876.569824
203.034103	16295.839844
217.049393	59278.050781
245.044495	44443.839844
255.028	9207.620117
273.039307	19696.050781
319.044403	182831.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118380
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118380
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118380
SCANS=3393
82.382797	6103.950195
109.028503	29297.810547
111.007698	28456.630859
121.089798	6515.75
127.038902	30210.539062
137.0233	43956.75
153.018204	218167.5
153.054596	24073.380859
164.743393	7961.049805
165.018204	278267.1875
166.025803	17788.640625
177.054794	15674.629883
179.033707	37755.730469
183.028595	17118.089844
193.012695	20441.890625
195.029007	53015.109375
207.027802	10836.450195
217.049805	30120.789062
219.217102	5709.77002
221.043701	10146.200195
227.033997	9689.580078
229.0504	8565.330078
235.023605	26852.080078
235.060303	9732.709961
245.044495	216839.296875
249.040207	10234.769531
255.028595	42876.070312
256.262695	6424.009766
263.054993	155531.0
272.455597	8251.370117
273.039307	601654.5
283.024414	28928.990234
290.041992	112723.0
291.050201	33740.679688
301.034302	212757.296875
310.470795	5869.879883
318.303192	14511.480469
319.044708	651603.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118382
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118382
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118382
SCANS=3394
109.028503	33070.390625
111.007698	33070.960938
125.022598	5041.560059
127.039101	35031.949219
137.023407	44092.648438
152.770401	4033.26001
153.018295	248828.296875
153.054794	24404.839844
159.226501	4097.580078
165.018295	297152.40625
166.025894	14352.450195
177.054398	17678.960938
179.033798	50619.019531
183.028793	17037.630859
189.054794	4648.580078
193.013306	21463.869141
195.029007	57942.929688
199.039001	5098.080078
203.033401	8107.810059
207.028793	17668.160156
209.045395	7352.209961
217.049698	40673.230469
221.044296	9546.870117
227.034302	10863.80957
229.050003	15757.089844
231.029205	13039.19043
235.024399	22597.589844
235.059799	8122.100098
245.044495	248110.0
249.039001	11947.290039
255.029007	57278.660156
263.055115	171548.296875
272.450409	7009.890137
273.039398	683660.3125
273.64621	6680.930176
277.036011	7962.919922
283.023804	35878.441406
290.042206	124751.796875
291.049713	35782.859375
301.034393	243031.09375
318.300995	25083.779297
319.044708	876705.5
319.811707	7182.200195
320.048309	9824.040039
324.213593	4571.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118384
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118384
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118384
SCANS=3395
109.028397	34674.710938
111.007698	38068.929688
127.039101	36126.671875
137.023407	53249.421875
153.018204	280767.8125
153.054596	27901.609375
165.018204	364071.59375
166.025604	14374.400391
173.496399	8409.990234
177.054306	15720.110352
179.034103	57054.070312
183.028702	22661.800781
183.044693	6082.819824
193.013199	20987.970703
195.028702	58821.070312
207.028793	13058.080078
209.045898	7493.819824
217.049606	36236.921875
221.043793	10246.830078
227.034393	13035.480469
229.0504	10995.200195
231.028107	16103.0
235.024002	27363.550781
235.061203	11847.349609
238.773605	5430.490234
245.044495	259339.90625
249.039597	10674.5
254.934998	6081.759766
255.029099	60802.53125
257.043396	8075.959961
259.026489	6986.180176
263.054901	171483.296875
272.456696	11297.910156
273.039398	769164.0
273.639008	10776.639648
283.023895	35360.109375
290.042297	138739.296875
291.050201	43587.460938
301.034302	278900.8125
302.137787	6049.069824
318.307709	18015.390625
319.044891	877818.3125
319.805206	8556.360352
320.047607	8490.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118386
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118386
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118386
SCANS=3396
109.028397	49192.078125
111.007698	34753.808594
127.038902	48000.480469
137.0233	59794.921875
153.018204	317203.3125
153.054794	26857.330078
165.018204	387245.8125
166.025406	17566.210938
173.5177	6327.120117
177.054901	20988.599609
179.033997	61568.738281
183.028397	21113.740234
189.054703	7252.790039
191.033798	6270.950195
193.013199	26171.919922
193.128601	6479.850098
195.0289	57518.539062
203.034195	10021.070312
207.028793	21163.240234
217.049805	45040.460938
221.044998	19549.0
227.033203	18785.140625
228.884995	6343.370117
229.049896	13833.19043
231.028702	18260.609375
235.023697	29721.230469
235.060104	12198.400391
245.044495	298510.8125
249.0401	9383.540039
255.029099	65976.632812
263.055115	215128.5
273.03949	819739.625
273.645599	8609.379883
277.032806	8353.55957
283.023712	41745.140625
290.042389	135746.40625
291.049805	45333.921875
301.034393	275505.1875
318.304504	10847.620117
319.0448	960655.3125
320.048187	12489.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118388
PEPMASS=319.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Myricetin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118388
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118388
SCANS=3397
84.651703	5009.399902
93.7108	5246.779785
109.028503	40359.929688
111.007698	39881.089844
127.038902	36048.230469
137.023407	49918.878906
151.853897	5459.919922
152.773102	6074.109863
153.018204	283371.3125
153.054596	23016.810547
153.270706	4830.129883
164.742599	5443.759766
165.018295	358946.6875
166.025803	20373.410156
177.054504	15777.459961
179.033905	69417.601562
183.028595	20599.070312
189.054398	5419.850098
193.013397	22751.769531
195.028793	53229.46875
201.055206	6629.830078
203.035095	8305.540039
207.028595	14751.160156
209.044205	7126.810059
211.855103	5783.439941
217.049301	39522.160156
219.908905	5096.350098
221.044098	10902.150391
227.034103	11651.599609
229.049103	11828.959961
231.028397	15859.280273
235.023407	22966.650391
235.058502	11580.379883
244.544205	5420.370117
245.044495	270929.5
249.0392	9477.280273
255.029099	65738.257812
256.264496	5812.359863
263.054993	191130.09375
272.452393	10221.080078
273.03949	754418.875
273.640503	7961.109863
274.043915	5782.609863
283.02301	29680.689453
290.042297	140958.203125
291.049988	38127.039062
301.034485	285449.59375
318.304199	15458.110352
319.044891	858973.375
319.308197	6815.649902
319.804413	9864.740234
320.048187	8173.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118390
PEPMASS=383.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Loratadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)N1CCC(=C2c3ccc(cc3CCc4c2nccc4)Cl)CC1
INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118390
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118390
SCANS=3398
52.570301	3230077.0
82.065002	5954470.0
122.200897	3357837.0
173.501297	5392811.0
185.132797	3823872.0
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248.094498	4816338.0
252.057495	36081368.0
253.065094	28626120.0
256.111206	5078010.0
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259.135498	176180192.0
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268.086212	14052210.0
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277.066711	5026245.0
278.073212	13102140.0
279.081207	70558144.0
280.088989	107352000.0
281.09671	106311600.0
282.104492	52259240.0
283.064514	11340590.0
292.089111	29221900.0
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294.104797	103282304.0
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337.110687	445850496.0
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339.162903	17129330.0
355.121185	9001289.0
383.153015	1043166016.0
384.156494	49746480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118392
PEPMASS=383.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Loratadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)N1CCC(=C2c3ccc(cc3CCc4c2nccc4)Cl)CC1
INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118392
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118392
SCANS=3399
82.065201	4396407.0
127.849098	3901000.0
132.211594	3921048.0
154.0867	5574544.0
173.500107	11157040.0
214.041595	15112880.0
228.057602	20509040.0
228.080002	4655012.0
229.065399	17195110.0
231.104797	15133200.0
232.112701	7700153.0
243.104904	13342250.0
244.111893	17591030.0
245.119507	12728050.0
246.127701	14933330.0
248.093994	8279197.0
252.057693	30987650.0
253.065002	28808920.0
257.120514	7016305.0
258.128113	76354520.0
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266.073486	95757160.0
267.08139	276855488.0
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278.07309	10571250.0
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282.104889	54027260.0
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302.141113	13571110.0
308.469696	5071285.0
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337.110901	445763584.0
338.115692	10188450.0
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355.125397	6668503.0
383.153198	929787072.0
384.156403	56446872.0
388.919891	4114426.0
391.787811	3990816.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118394
PEPMASS=383.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Loratadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)N1CCC(=C2c3ccc(cc3CCc4c2nccc4)Cl)CC1
INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118394
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118394
SCANS=3400
52.206902	3177229.0
54.314701	3481400.0
56.5756	3524308.0
59.7859	3352371.0
75.759201	3699097.0
78.68	3711249.0
141.231506	3925516.0
142.814499	3511584.0
173.473099	8108755.0
209.227997	3572647.0
214.042007	19439120.0
221.443298	4230345.0
228.057602	17648500.0
229.065308	15081140.0
230.097198	4697208.0
231.104401	18995590.0
232.112793	7815924.0
234.689301	3551012.0
243.105301	15896610.0
244.112106	16665750.0
245.119507	15490610.0
246.128006	20137570.0
247.136093	5858391.0
248.096497	5674576.0
252.057999	29246780.0
253.065506	24177800.0
256.114899	4786684.0
257.119507	6846480.0
258.128113	80788704.0
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266.073608	100803000.0
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268.087891	4932695.0
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279.08139	68520192.0
280.089294	99934816.0
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282.104706	54212248.0
283.065002	6867426.0
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293.097809	4809824.0
294.104797	103720600.0
302.141907	16843020.0
311.132385	4443452.0
322.087891	15454320.0
327.732513	4255056.0
335.092102	3906898.0
337.110901	463742208.0
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339.162689	15202080.0
355.123993	6423238.0
383.153198	943265600.0
384.155914	39963608.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118397
PEPMASS=383.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Loratadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)N1CCC(=C2c3ccc(cc3CCc4c2nccc4)Cl)CC1
INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118397
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118397
SCANS=3401
108.613701	3796222.0
116.233398	3467948.0
126.9562	4220590.0
140.173203	4163137.0
154.383804	3784170.0
173.476593	18551540.0
192.202896	4046299.0
193.088394	5017225.0
208.827194	4288936.0
213.385605	3971737.0
214.041595	17311050.0
215.733307	3983949.0
228.057693	25428970.0
229.065399	14634320.0
230.097794	6271623.0
231.104797	21249580.0
232.111603	12385500.0
243.104507	16340340.0
244.112396	21372140.0
245.1194	14785050.0
246.127502	22089430.0
247.136902	9856729.0
248.095093	5885381.0
252.057999	38816728.0
253.065704	31848760.0
256.115997	4297943.0
257.119507	5129195.0
258.128113	79807296.0
259.135712	186592000.0
266.073486	113106496.0
266.124908	4239956.0
267.081299	293091200.0
268.087494	11110830.0
270.058411	5998476.0
278.072906	13836660.0
279.081207	69772048.0
280.089386	104503200.0
281.097107	103587800.0
282.104309	56708048.0
283.065094	8988508.0
292.0896	34060860.0
294.104797	98593568.0
302.141388	17726340.0
311.129608	6220557.0
322.087311	18044160.0
337.110901	441938688.0
338.113007	8844565.0
339.163513	14349040.0
355.120911	8286388.0
383.153198	983017920.0
384.155609	19798550.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118398
PEPMASS=383.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Loratadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)N1CCC(=C2c3ccc(cc3CCc4c2nccc4)Cl)CC1
INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118398
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118398
SCANS=3402
123.682899	3525886.0
124.519997	3167677.0
154.122299	3376457.0
214.041794	17060130.0
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248.095505	7268929.0
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253.065308	23712810.0
257.120392	7411115.0
258.128113	69452320.0
259.135895	143703904.0
260.140411	5538858.0
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280.089386	83874288.0
281.097107	95537344.0
282.104889	56579560.0
283.065186	7485889.0
292.089111	28130440.0
294.104889	90440000.0
302.142487	14539980.0
311.131897	7253934.0
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337.110992	396574784.0
338.114014	21468550.0
339.1633	10014290.0
339.373993	3806534.0
353.656891	3768315.0
355.122009	5021318.0
383.153412	731904512.0
384.157013	41128020.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118400
PEPMASS=383.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Loratadine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)N1CCC(=C2c3ccc(cc3CCc4c2nccc4)Cl)CC1
INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118400
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118400
SCANS=3403
104.482201	1470412.0
125.416199	1534833.0
127.771103	1797037.0
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143.206696	2036379.0
173.475204	6361018.0
258.128693	5075060.0
258.314514	2106046.0
259.135895	34456040.0
266.077393	4032821.0
267.08139	14650740.0
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280.092194	3905969.0
281.098694	4432000.0
282.105011	25860090.0
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294.105194	75078576.0
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311.131714	10739040.0
318.062103	2392493.0
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337.111206	2068722048.0
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355.122314	34683368.0
383.153015	38775120.0
384.157013	12716550.0
384.210205	2226193.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118402
PEPMASS=383.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Loratadine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)N1CCC(=C2c3ccc(cc3CCc4c2nccc4)Cl)CC1
INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118402
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118402
SCANS=3404
110.577599	2380283.0
126.833298	2643874.0
132.536407	3637631.0
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165.482605	2872129.0
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213.439194	3744313.0
258.129486	7816063.0
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280.092102	4250172.0
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282.104706	39007560.0
294.105103	93361848.0
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322.091003	4571903.0
337.111115	2900152064.0
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338.114105	49778480.0
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348.184814	6477547.0
355.122009	48376060.0
383.153687	61287400.0
384.156891	5413431.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118404
PEPMASS=383.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Loratadine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)N1CCC(=C2c3ccc(cc3CCc4c2nccc4)Cl)CC1
INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118404
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118404
SCANS=3405
104.577904	2369803.0
132.399002	3206104.0
136.892899	3253368.0
143.977402	3368699.0
173.498505	9940116.0
188.111099	3903506.0
209.061707	4203356.0
245.073502	4117086.0
258.129608	7990762.0
259.135986	53063232.0
267.08139	25571730.0
268.088715	8622359.0
280.091888	5730312.0
281.097595	8837136.0
282.104706	34715000.0
292.086609	4225775.0
294.105103	108951504.0
301.757904	4556762.0
311.13089	13393330.0
337.111206	2860346112.0
337.183594	74448888.0
338.114899	15957970.0
339.163391	120899800.0
348.185303	8704789.0
355.122101	47077688.0
356.928009	4029956.0
383.15329	58052560.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118405
PEPMASS=383.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Loratadine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)N1CCC(=C2c3ccc(cc3CCc4c2nccc4)Cl)CC1
INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118405
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118405
SCANS=3406
203.026398	3482351.0
258.12851	6961221.0
259.135895	54360320.0
266.077789	4376068.0
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281.097809	7876930.0
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320.0867	5397213.0
322.087006	5120983.0
337.111115	2780710912.0
337.183411	70485504.0
338.114594	27938170.0
339.1633	106617296.0
348.18399	10025440.0
355.122009	41246460.0
383.153503	51639100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118407
PEPMASS=383.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Loratadine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)N1CCC(=C2c3ccc(cc3CCc4c2nccc4)Cl)CC1
INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118407
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118407
SCANS=3407
101.302101	2343934.0
138.177994	2674090.0
145.625793	2881192.0
199.853302	3948768.0
254.095398	3532254.0
256.842285	4907935.0
258.129608	6095189.0
259.110992	3191360.0
259.136108	45521712.0
267.08139	21250680.0
280.094513	4318522.0
281.098511	5406378.0
282.104401	29950290.0
294.105103	84553072.0
311.131012	14735740.0
337.111115	2523339008.0
337.183594	66715580.0
338.114288	39865032.0
339.163513	107535504.0
348.18631	5965404.0
355.121796	36139740.0
383.153412	52435160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118409
PEPMASS=383.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Loratadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)N1CCC(=C2c3ccc(cc3CCc4c2nccc4)Cl)CC1
INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118409
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118409
SCANS=3408
58.064999	434443.59375
65.038498	76962.203125
67.041397	94921.140625
67.0541	215303.5
70.8461	77287.679688
76.652802	65758.992188
80.049301	444191.90625
81.069199	78770.726562
82.064903	2057931.0
88.0392	667106.125
93.057098	349041.5
97.698402	68334.867188
102.054901	683536.0
103.595001	84253.453125
106.065201	148520.59375
108.080399	68362.023438
116.070297	71188.953125
117.057198	114802.898438
118.064903	190254.796875
126.054901	846141.625
127.593903	71818.828125
130.065002	410005.3125
131.072693	247134.09375
132.080399	207712.796875
139.031006	80268.78125
144.080795	229188.296875
145.876907	74926.460938
147.301102	63662.980469
154.086197	776375.0
156.081406	125621.398438
163.031006	83512.179688
165.070206	90390.890625
167.121796	70879.03125
173.498505	109264.296875
175.031601	74365.210938
192.080704	277566.8125
193.088501	637216.1875
214.041794	2668738.0
215.0858	79806.351562
216.081406	122291.601562
217.088303	241678.59375
218.096298	426140.3125
219.104401	238013.59375
220.099899	200227.203125
226.041901	383227.59375
227.049301	948727.8125
227.074997	102057.898438
228.057297	2265661.0
228.081894	127430.203125
229.065094	1660911.0
229.089905	65617.34375
230.096298	441874.40625
231.104202	1985399.0
232.111801	1267074.0
233.119705	491480.59375
238.041397	152263.703125
240.0569	174096.90625
241.053299	91160.8125
242.072998	122221.796875
242.097794	83203.1875
243.104202	1328538.0
244.111893	1695177.0
245.119904	1129743.0
246.127594	1927127.0
247.087402	105675.5
247.134995	717585.875
248.094604	482141.59375
252.057297	2426422.0
253.065308	2324102.0
254.072998	200114.296875
256.112213	244583.40625
257.119995	611690.875
258.127808	6425426.0
259.13559	13740390.0
260.141693	166338.40625
264.058105	152992.90625
265.064514	263662.5
266.073303	7493041.0
266.509094	85682.65625
267.080902	19009240.0
268.088409	625180.625
270.055695	548195.375
277.065308	183673.296875
278.073212	988293.875
279.045593	163566.203125
279.080994	3541117.0
280.088806	5743209.0
281.096588	6204423.0
282.104401	3287893.0
283.063385	435042.8125
292.088806	1405780.0
293.096802	107305.0
294.104401	5180159.0
301.1315	93851.96875
302.141296	592811.0
309.116486	81037.132812
311.131195	314538.3125
322.0867	587121.625
335.095703	90438.78125
337.110107	13012630.0
339.162415	505689.3125
355.121796	177034.5
383.152191	15904150.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118411
PEPMASS=383.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Loratadine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)N1CCC(=C2c3ccc(cc3CCc4c2nccc4)Cl)CC1
INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118411
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118411
SCANS=3409
54.732498	1591459.0
77.8302	1506528.0
82.065002	3455848.0
104.537102	1457951.0
143.412903	1624043.0
214.041595	7647179.0
225.291901	1725063.0
228.057693	5772191.0
229.064697	4464849.0
231.104202	7238012.0
232.111298	3906579.0
243.104797	2204641.0
244.112198	3450185.0
245.120193	3035476.0
246.127701	5167438.0
252.057098	7316621.0
253.065994	6233736.0
257.119598	1573561.0
258.127899	17758970.0
259.13559	32648030.0
266.073212	20725660.0
267.080811	49099072.0
267.111511	3093139.0
279.080688	9436666.0
280.089203	14113740.0
281.096497	13359620.0
282.105194	9513345.0
292.087006	2842869.0
294.104309	11506700.0
296.229095	2326221.0
337.110504	55091300.0
339.1633	2693640.0
383.152496	33515000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118412
PEPMASS=169.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118412
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118412
SCANS=3410
55.0289	482704.40625
55.0322	120387.601562
63.924599	31237.869141
68.0243	77026.96875
69.008003	541952.625
69.992302	73089.898438
70.039703	1402226.0
70.044502	207536.90625
83.023804	59417.160156
95.0354	42359.191406
96.018898	1432917.0
96.026604	151749.5
98.034599	907141.3125
98.042198	71731.71875
99.019096	81087.78125
104.002602	33358.179688
109.003304	36138.289062
113.046402	32308.220703
123.030197	60237.0
124.013901	443944.1875
126.029602	1323397.0
126.040802	92164.523438
141.040604	3208913.0
141.054092	180310.09375
141.059601	106858.398438
144.040894	50980.269531
151.024704	123290.101562
152.008896	1484470.0
169.035507	10754110.0
169.053497	476718.5
169.061005	304935.6875
170.019501	517979.5
181.197998	35451.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118414
PEPMASS=169.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118414
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118414
SCANS=3411
55.0289	565920.6875
55.032299	129747.898438
68.024399	61953.121094
69.008003	547347.375
69.012703	87003.226562
69.9925	52149.28125
70.039703	1281811.0
70.044502	202390.203125
71.023804	43268.859375
80.0243	47175.519531
95.0355	65615.601562
96.018898	1353479.0
96.026604	121901.796875
98.034599	886655.625
98.042198	75447.453125
99.018898	64992.179688
109.003601	59506.359375
114.0299	48183.578125
123.030197	63236.269531
124.013802	376422.40625
126.029503	1242924.0
126.040901	75080.773438
136.409103	30839.890625
141.040497	3334742.0
141.054001	182224.296875
144.041107	55619.921875
151.024704	135825.09375
152.008896	1344271.0
152.024002	68894.1875
169.035507	11637130.0
169.053406	550884.1875
169.060806	318598.09375
170.019608	427563.0
173.4767	88032.992188
175.794098	38092.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118416
PEPMASS=169.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118416
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118416
SCANS=3412
55.0289	789044.1875
55.032299	183063.703125
58.190899	31634.630859
64.867699	35753.199219
68.0243	71879.429688
69.008003	698343.125
69.012703	119845.5
69.073601	34889.480469
69.992203	71223.929688
70.039703	1830768.0
70.044502	323151.40625
71.0243	31562.109375
80.0243	46820.460938
83.024101	56227.460938
95.035301	76853.78125
96.018898	1865539.0
96.026604	205429.0
98.034599	1328467.0
98.042503	135390.703125
99.018997	93104.8125
109.003197	81888.632812
114.030197	63258.070312
121.629799	37538.25
123.030098	117044.703125
124.013802	529452.375
124.984299	33042.410156
126.029602	1759118.0
126.040901	124235.5
129.666397	31266.789062
141.040604	4525948.0
141.054001	291482.90625
141.060104	173522.703125
144.040298	62891.179688
151.024704	145259.40625
152.008896	1924913.0
168.875595	31511.449219
169.035507	14235180.0
169.053497	654545.875
169.060806	438320.6875
170.019608	586404.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118418
PEPMASS=169.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118418
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118418
SCANS=3413
52.472099	44924.03125
55.0289	865760.625
55.032299	182100.796875
68.024399	66916.796875
69.008003	786331.8125
69.012703	122686.296875
69.9925	48451.691406
70.039703	1884104.0
70.044502	309806.59375
80.0243	67391.953125
95.035202	57467.75
96.018898	1831780.0
96.026604	202774.40625
98.034599	1329362.0
98.042603	144783.40625
99.018898	92407.40625
101.174301	40662.878906
102.009003	49556.359375
109.003799	80696.78125
114.030701	41178.289062
123.030197	91773.273438
123.038902	50108.75
124.013901	504500.59375
126.029503	1727792.0
126.040802	134543.203125
141.040497	4303944.0
141.054001	255545.703125
141.059494	140141.796875
144.041199	84484.328125
151.024704	170943.09375
152.008804	1882412.0
169.0354	13903610.0
169.053497	634049.5
169.060898	425207.8125
170.019608	540915.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118420
PEPMASS=169.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118420
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118420
SCANS=3414
55.0289	744508.3125
55.032299	180741.90625
61.809799	47428.851562
62.274899	46784.5
66.343903	44694.851562
68.0242	75594.84375
69.008003	653047.125
69.992104	60811.710938
70.039703	1709275.0
70.044502	289948.0
80.024803	45525.691406
96.018898	1588522.0
96.026604	146182.296875
97.541901	44893.71875
98.034599	1079759.0
98.042198	109517.296875
99.0187	97081.507812
109.0037	60449.019531
113.250298	49542.828125
114.030296	65684.0
123.030296	105482.398438
124.013802	429047.8125
126.029503	1577798.0
126.040802	115828.5
138.749893	46855.78125
141.040497	4268092.0
141.054092	261614.296875
144.040604	65235.558594
151.025604	101300.5
152.008896	1726006.0
169.035507	14767090.0
169.053497	708620.125
169.060806	389728.5
170.019501	535174.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118422
PEPMASS=169.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118422
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118422
SCANS=3415
82.393501	42100.0
86.992104	48993.539062
87.5	46378.691406
119.503799	39972.691406
126.029503	384928.09375
141.040497	4536932.0
141.054001	263063.8125
141.059601	143695.5
152.008896	940061.8125
169.0354	204005.09375
170.019394	565325.8125
194.588303	40957.878906
202.964905	43712.878906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118423
PEPMASS=169.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118423
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118423
SCANS=3416
51.321899	38747.378906
56.930698	35684.441406
98.0354	71621.320312
126.029503	402882.09375
141.040497	5452643.0
141.054001	303503.40625
141.059906	185309.0
152.008896	1116623.0
169.0354	210064.296875
170.019501	586904.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118425
PEPMASS=169.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118425
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118425
SCANS=3417
56.2906	34077.289062
59.118301	37075.628906
60.191399	37108.238281
74.216499	44876.210938
75.478798	36847.488281
78.547699	36429.820312
87.106697	33099.378906
93.0644	38945.640625
96.035896	37627.03125
98.035004	57732.671875
107.588402	37977.269531
116.391197	35730.808594
124.812202	35104.078125
126.029602	405837.8125
135.624405	33712.460938
136.511993	33414.058594
141.040497	5897523.0
141.054092	324800.90625
141.059906	195858.59375
152.008896	1249307.0
169.035797	207237.703125
170.019608	714865.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118427
PEPMASS=169.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118427
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118427
SCANS=3418
54.2938	35110.578125
55.469501	31241.339844
56.6661	28070.279297
61.626598	29405.220703
68.726799	31964.849609
71.911301	37680.640625
100.387299	32286.949219
101.704102	29787.0
126.029602	204054.90625
127.803497	29957.669922
131.274002	31346.390625
141.040497	2385299.0
141.054001	149282.0
152.008896	511872.3125
169.035706	95383.203125
170.019394	306206.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118429
PEPMASS=180.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=181594 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(=O)[nH]c2c(n1)c(=O)nc([nH]2)N
INCHI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
INCHIAUX=GLKCOBIIZKYKFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118429
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118429
SCANS=3419
55.0289	150241.703125
55.032299	30619.019531
62.938099	8313.110352
65.013397	16125.419922
67.028801	56428.390625
68.012901	38866.171875
68.024101	45712.710938
69.008102	28529.570312
80.024002	169869.40625
80.029999	22193.550781
82.039597	93556.15625
83.023697	34667.320312
92.024002	31250.189453
93.008003	61050.089844
93.015297	13571.290039
95.049103	19852.230469
98.034599	53992.25
100.050797	10529.530273
105.033203	51364.601562
105.041496	15532.919922
105.044701	17357.599609
107.034897	61217.570312
108.018898	243955.203125
109.050598	68752.15625
110.034599	708124.375
110.043999	59797.71875
125.045502	105628.296875
125.056702	9892.110352
128.045197	386850.59375
128.056702	19010.529297
134.045898	53710.070312
135.029907	379085.3125
135.042496	21178.400391
135.617203	9221.730469
136.014603	9842.580078
137.046204	20147.339844
138.029495	31024.949219
138.040405	9110.769531
152.056503	359780.8125
152.071106	18193.619141
153.040497	1210148.0
153.055893	60971.421875
153.062103	37956.570312
154.024597	30613.009766
156.040405	29812.509766
162.041107	59360.539062
163.024796	81496.726562
167.056793	8225.070312
180.051605	4570251.0
180.070496	199634.703125
180.078903	143324.296875
181.035507	879310.8125
181.054703	40349.679688
181.063507	16237.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118431
PEPMASS=180.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=181594 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(=O)[nH]c2c(n1)c(=O)nc([nH]2)N
INCHI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
INCHIAUX=GLKCOBIIZKYKFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118431
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118431
SCANS=3420
52.0975	15392.990234
55.0289	148902.5
55.032101	26874.769531
58.848801	14578.110352
63.0928	14916.519531
67.028801	60536.378906
67.032501	25257.119141
68.013199	34154.300781
68.016899	14031.700195
68.0242	42438.640625
80.024002	157568.203125
81.008202	30909.070312
82.039497	85717.296875
83.023598	49588.660156
83.028702	14422.610352
92.024399	37631.921875
93.008003	56625.351562
95.049599	16589.140625
98.034599	51708.671875
98.040901	19130.910156
105.033096	66918.382812
105.044403	25414.75
107.035004	39321.828125
108.018799	221133.09375
109.050499	66766.023438
109.058601	24390.580078
110.0345	750617.8125
110.043701	65695.53125
125.045502	111780.601562
125.056503	25039.070312
126.030098	17644.710938
128.045197	422691.8125
134.045807	60425.570312
135.0298	410963.40625
138.029999	31103.800781
152.056396	381441.3125
152.070999	24614.460938
153.040405	1212082.0
154.024399	26947.720703
156.042206	19848.349609
162.040894	74273.0625
163.024796	79755.273438
180.051407	5315283.0
180.070404	244020.59375
180.078796	168744.703125
181.0354	986462.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118433
PEPMASS=180.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=181594 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(=O)[nH]c2c(n1)c(=O)nc([nH]2)N
INCHI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
INCHIAUX=GLKCOBIIZKYKFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118433
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118433
SCANS=3421
53.922798	12344.269531
55.0289	159044.59375
55.032101	34093.398438
67.028801	61032.828125
68.0131	25231.759766
68.024002	49856.519531
80.024002	187484.09375
80.4244	12227.639648
82.039597	98673.789062
83.024002	25091.339844
92.0243	28564.929688
93.008003	64097.980469
95.049301	21264.330078
98.0345	43867.929688
100.050598	17487.529297
105.033203	64202.53125
105.041397	17687.230469
105.045197	13641.160156
107.034798	43630.800781
107.685699	13111.5
108.018898	231801.703125
108.028	25126.949219
109.050697	54962.570312
109.057899	13869.400391
110.034599	660908.0
110.043999	57896.191406
125.045601	109864.0
128.045303	384074.09375
128.056595	19415.269531
134.045898	45801.230469
135.029907	362625.09375
137.045593	19205.689453
138.030807	24030.830078
138.922195	13102.830078
142.983994	14325.549805
152.056503	336688.0
153.040497	1087581.0
154.024994	30600.789062
156.041504	28004.029297
162.041107	71497.28125
163.024994	67430.140625
180.051605	4161815.0
180.070496	181046.40625
180.078995	131645.296875
181.035507	873310.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118435
PEPMASS=180.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=181594 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(=O)[nH]c2c(n1)c(=O)nc([nH]2)N
INCHI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
INCHIAUX=GLKCOBIIZKYKFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118435
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118435
SCANS=3422
55.0289	90599.046875
55.032101	17186.839844
67.028801	35241.800781
68.012901	36521.941406
68.0243	22282.029297
80.024002	114634.601562
80.029701	14842.889648
82.039703	51051.179688
83.023804	20434.009766
92.0242	14397.929688
93.008003	44524.558594
95.0495	21812.330078
98.034698	30271.539062
105.033203	68507.0625
105.041496	13945.160156
105.044998	13463.25
107.034798	51519.878906
108.018799	158768.203125
109.0504	38751.601562
110.0345	432079.0
110.0438	36654.691406
125.0457	41476.398438
128.045197	223629.796875
128.056702	18624.769531
134.045807	40486.570312
134.056107	11227.820312
135.029907	208051.796875
138.030304	13721.679688
144.260498	10233.019531
152.056503	207227.796875
153.040497	737089.125
154.024506	11778.280273
156.040695	14905.469727
162.040802	36221.328125
163.025208	44045.761719
180.051498	2596001.0
180.070404	113342.601562
180.079193	93224.632812
181.035507	524663.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118436
PEPMASS=180.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=181594 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(=O)[nH]c2c(n1)c(=O)nc([nH]2)N
INCHI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
INCHIAUX=GLKCOBIIZKYKFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118436
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118436
SCANS=3423
55.0289	51550.511719
55.863098	7276.410156
65.924896	6773.450195
67.0289	22177.609375
67.0326	10885.919922
68.013	13032.30957
68.0242	18125.880859
68.027901	7881.910156
76.035103	6594.660156
78.102699	6629.77002
78.555702	7129.459961
80.024002	53316.421875
81.0084	6793.200195
82.039597	25425.080078
82.0448	12671.209961
82.305496	8799.820312
83.023903	8952.25
93.008003	26115.419922
93.013702	7632.629883
95.048897	23880.820312
98.035202	10070.610352
104.334	7775.120117
105.033203	79613.382812
105.044502	23260.580078
107.035301	18484.859375
108.018898	86577.382812
109.050598	21486.070312
110.034599	263649.5
110.0438	25346.179688
112.050598	8082.700195
125.045403	43678.929688
128.045303	148473.796875
134.045807	21417.650391
135.029907	115860.398438
152.056595	135330.796875
152.071304	10016.259766
153.040497	470012.3125
153.055801	27656.759766
154.025299	11111.790039
156.040497	13523.75
162.041199	19048.279297
163.025208	20771.189453
173.4758	15695.839844
180.051498	1400659.0
180.070496	64563.421875
180.078995	44945.71875
181.035507	300304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118438
PEPMASS=180.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=181594 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(=O)[nH]c2c(n1)c(=O)nc([nH]2)N
INCHI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
INCHIAUX=GLKCOBIIZKYKFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118438
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118438
SCANS=3424
68.883102	3893.409912
97.141998	3339.300049
105.033096	34038.398438
109.050797	8095.919922
110.034599	10542.679688
110.042603	3431.399902
110.657501	3182.919922
111.149399	3395.389893
128.045197	10562.719727
135.0298	22019.150391
150.092194	3867.5
152.056503	211126.90625
152.070908	13490.490234
153.040298	50926.589844
162.041306	3968.23999
162.055298	9493.709961
163.024796	177974.796875
180.051407	170539.5
181.0354	406015.90625
181.054596	19112.009766
181.063095	12205.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118439
PEPMASS=180.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=181594 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(=O)[nH]c2c(n1)c(=O)nc([nH]2)N
INCHI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
INCHIAUX=GLKCOBIIZKYKFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118439
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118439
SCANS=3425
97.665901	5694.379883
105.032997	24810.640625
109.050797	6939.72998
110.035004	12343.339844
128.044998	16693.640625
135.029694	22743.939453
152.056503	295355.1875
152.071198	16782.089844
153.040298	83377.5
156.040405	8001.149902
162.042206	8439.660156
163.024902	153868.0
163.068207	6724.149902
177.027695	6088.890137
180.051498	238739.5
181.0354	722689.875
181.054703	34237.769531
181.063599	19133.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118441
PEPMASS=180.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=181594 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(=O)[nH]c2c(n1)c(=O)nc([nH]2)N
INCHI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
INCHIAUX=GLKCOBIIZKYKFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118441
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118441
SCANS=3426
55.029202	51518.21875
59.5737	4028.719971
67.029198	21825.589844
67.644997	3415.090088
68.013	16312.480469
68.024399	15348.450195
69.0084	8230.339844
80.0243	49079.429688
81.008301	7298.350098
82.040001	34380.0
83.023804	11194.860352
87.056099	4094.540039
92.024399	8482.769531
93.0084	20083.859375
98.035004	8743.740234
107.0354	14810.400391
107.085701	5885.850098
108.019302	54549.378906
109.050903	22208.140625
110.034897	192634.09375
125.045898	21344.669922
128.045395	98398.0
134.045898	12970.049805
135.030197	72311.148438
138.029297	6454.97998
142.810593	3900.580078
152.056793	80167.046875
153.040802	263068.8125
154.024399	5962.859863
156.040497	6009.029785
162.041	11585.360352
163.025406	10128.019531
163.1483	7871.629883
180.051605	649943.375
181.017899	7488.640137
181.035599	146630.40625
198.655899	3710.110107
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118443
PEPMASS=180.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=181594 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(=O)[nH]c2c(n1)c(=O)nc([nH]2)N
INCHI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
INCHIAUX=GLKCOBIIZKYKFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118443
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118443
SCANS=3427
55.029099	60760.578125
61.130402	3629.550049
65.013397	4726.470215
67.029099	18518.789062
68.013	12013.080078
68.024399	14289.879883
69.0084	6505.930176
80.0243	49258.800781
81.008102	7084.680176
82.039902	29195.480469
83.024101	13213.69043
92.0243	9680.900391
93.0084	18340.240234
93.5495	3834.97998
98.034897	9476.269531
100.051102	3940.969971
106.664803	3804.389893
107.035103	13353.049805
107.0858	7733.25
108.019203	54184.609375
109.050903	19642.240234
110.034897	200533.0
125.045799	19961.300781
128.045502	87812.140625
134.045898	15922.30957
135.030106	77708.34375
137.046707	3767.689941
138.029602	5227.890137
143.403397	3175.51001
152.056793	77447.9375
153.040802	255705.296875
156.039993	8694.469727
158.869705	3541.669922
162.041199	13892.549805
163.025299	12160.160156
163.148193	13464.089844
172.102905	3532.139893
180.051498	653758.625
180.174301	4302.299805
181.035599	139438.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118445
PEPMASS=180.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=181594 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(=O)[nH]c2c(n1)c(=O)nc([nH]2)N
INCHI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
INCHIAUX=GLKCOBIIZKYKFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118445
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118445
SCANS=3428
55.0266	3608.959961
55.0289	49819.0
64.796501	3140.870117
65.013496	4309.470215
67.0289	15832.879883
68.012802	12721.599609
68.0242	10489.44043
69.008003	4310.870117
70.633301	3650.820068
80.020203	4028.409912
80.024002	50717.320312
82.039703	24382.460938
82.0532	3494.820068
83.024002	9932.339844
92.0243	7252.430176
93.008102	23707.150391
98.034798	11537.290039
98.296303	3289.939941
107.034798	13706.30957
107.085403	8207.799805
108.011597	4070.350098
108.018997	49642.460938
109.050598	13108.0
110.034698	163518.5
125.0457	20907.300781
128.045197	84702.382812
134.045807	14117.230469
135.029907	57873.519531
137.045105	3648.129883
138.029694	6952.399902
152.056595	63010.839844
153.040497	233116.40625
154.024506	6535.669922
156.040695	5129.779785
162.041107	10019.639648
163.024994	13149.049805
163.147293	7208.109863
168.272797	3291.26001
168.805893	3519.840088
173.516403	4165.080078
180.051407	529048.875
181.035507	129972.796875
181.218796	3682.889893
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118447
PEPMASS=180.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=181594 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(=O)[nH]c2c(n1)c(=O)nc([nH]2)N
INCHI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
INCHIAUX=GLKCOBIIZKYKFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118447
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118447
SCANS=3429
50.700001	3586.889893
55.028999	31800.710938
58.2994	4186.22998
67.0289	15143.75
68.012802	10926.719727
68.024101	7719.509766
80.024101	29288.980469
81.0084	4090.939941
82.039597	13784.599609
83.023804	8067.310059
93.008003	9328.530273
97.614403	3684.26001
98.034698	6375.649902
107.035103	8601.639648
107.085098	10407.240234
108.018997	33964.730469
109.050697	13765.0
110.034698	132839.40625
122.879898	3513.040039
125.045502	16387.259766
128.045197	73175.382812
130.142502	3903.179932
134.045898	8224.0
135.029907	50340.800781
152.056503	47848.199219
153.040604	178713.796875
156.039703	4387.850098
162.040802	7047.040039
163.024506	6998.290039
163.147995	12397.480469
180.051407	414235.59375
181.035507	93721.757812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118449
PEPMASS=180.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=181594 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(=O)[nH]c2c(n1)c(=O)nc([nH]2)N
INCHI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
INCHIAUX=GLKCOBIIZKYKFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118449
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118449
SCANS=3430
55.0289	19650.070312
60.688599	3447.050049
65.568802	3385.070068
67.028702	9878.080078
68.012901	5889.930176
68.023697	4968.459961
70.869003	3503.790039
80.024101	20909.960938
82.039597	12427.849609
83.024101	5313.25
93.008202	8041.950195
98.034203	6124.089844
107.035004	6341.640137
107.085297	9148.259766
108.018898	19802.109375
109.0504	7457.279785
110.034599	87848.023438
125.045502	7982.709961
128.045303	38027.859375
134.045807	7031.930176
135.029999	36456.421875
152.056595	35107.160156
153.040497	109633.0
159.732101	4302.240234
162.041199	7477.109863
163.025101	6169.669922
163.148193	10992.5
166.577499	3908.23999
171.652695	4361.160156
173.496994	4953.77002
180.051498	270829.5
181.035507	51966.808594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118451
PEPMASS=180.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=181594 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(=O)[nH]c2c(n1)c(=O)nc([nH]2)N
INCHI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
INCHIAUX=GLKCOBIIZKYKFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118451
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118451
SCANS=3431
76.401299	3623.830078
110.033501	5335.439941
128.045593	4865.709961
135.029495	5578.649902
152.056595	70063.546875
153.040604	16588.480469
163.024994	59990.519531
163.147903	20147.830078
180.051407	20515.269531
181.0354	118381.398438
199.196701	3251.02002
206.556595	3912.889893
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118453
PEPMASS=199.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=guaiazulene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc-2c(ccc12)C)C(C)C
INCHI=InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
INCHIAUX=FWKQNCXZGNBPFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118453
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118453
SCANS=3432
51.0228	195779.0
51.543598	116163.5
53.013	149776.40625
55.0536	207697.796875
60.426998	111607.796875
63.0229	163430.40625
69.213997	115092.398438
77.0383	167402.90625
77.105598	107426.898438
79.0541	137551.40625
91.053497	515822.5
92.056602	126434.296875
95.048302	133665.59375
105.068901	285686.59375
115.053398	6520407.0
116.057198	307204.1875
127.054199	298089.09375
128.061401	4113160.0
129.069	9200476.0
130.072296	443337.0
139.054092	331956.3125
141.069305	54394032.0
142.076996	156351008.0
143.082703	1835383.0
144.088699	705857.625
145.063705	353217.3125
152.061905	505617.40625
153.069107	4648126.0
154.074005	9899678.0
155.060196	413604.40625
155.085007	14352800.0
156.091507	12833850.0
157.100693	175735696.0
159.080093	832044.6875
166.073196	564154.1875
167.084503	1038297.0
168.089905	5006175.0
169.076096	2737794.0
169.097794	11443530.0
173.473602	247324.703125
182.105103	176252.0
183.116394	2874991.0
184.120193	30354420.0
198.136993	800816.875
199.147507	142497296.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118455
PEPMASS=199.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=guaiazulene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc-2c(ccc12)C)C(C)C
INCHI=InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
INCHIAUX=FWKQNCXZGNBPFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118455
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118455
SCANS=3433
62.909698	2109292.0
92.407204	2528754.0
98.851196	1957773.0
115.054001	18373610.0
128.061798	7384839.0
129.069595	20767980.0
130.280807	1937897.0
141.069794	138576000.0
141.083298	7381173.0
142.077499	365376384.0
142.0914	20572790.0
142.097107	11425660.0
143.083801	4018957.0
144.088806	2357141.0
153.069305	11497810.0
154.074005	26160990.0
155.085297	31511200.0
156.091599	29168540.0
157.101105	373029600.0
157.117203	19340050.0
157.123505	11345810.0
168.0896	12310520.0
169.076096	6988841.0
169.098099	23950630.0
173.251297	2263992.0
183.117706	3529779.0
184.1203	57511980.0
199.147705	306891296.0
199.170807	9911412.0
199.180099	9175619.0
202.100006	230.589996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118456
PEPMASS=199.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=guaiazulene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc-2c(ccc12)C)C(C)C
INCHI=InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
INCHIAUX=FWKQNCXZGNBPFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118456
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118456
SCANS=3434
66.707603	2180310.0
98.094002	2768195.0
99.685303	2191398.0
115.0541	12740490.0
128.062103	7975624.0
129.069397	15250230.0
141.069794	122128896.0
141.083298	7134787.0
142.077606	306496096.0
142.0914	17149880.0
142.096893	9372806.0
153.069305	10864610.0
154.074295	17309260.0
155.085403	32219250.0
156.091995	22830430.0
157.101105	346783712.0
157.117294	17174140.0
157.123795	10622140.0
167.085602	2368073.0
168.090607	8498143.0
169.075897	7113119.0
169.098801	18393370.0
175.226501	2452805.0
183.116592	5096037.0
184.120193	43405728.0
198.135406	2462455.0
199.147903	263247904.0
199.170898	8619614.0
199.179596	6746657.0
200.501602	2236304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118458
PEPMASS=199.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=guaiazulene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc-2c(ccc12)C)C(C)C
INCHI=InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
INCHIAUX=FWKQNCXZGNBPFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118458
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118458
SCANS=3435
73.236198	2000633.0
79.702797	1970366.0
80.707603	2005339.0
115.054199	5873454.0
128.061905	4641141.0
129.069595	5906270.0
138.5224	1894408.0
141.069595	46192752.0
141.082794	2300359.0
142.077393	134013696.0
147.388901	1947604.0
153.069794	3180085.0
154.075607	3823005.0
155.085205	11496780.0
156.092697	9624391.0
157.100906	153292608.0
157.116806	7122463.0
169.099197	6215687.0
173.474594	3345269.0
184.120407	11103340.0
193.897598	2089879.0
199.147797	115493600.0
199.170197	4465331.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118460
PEPMASS=199.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=guaiazulene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc-2c(ccc12)C)C(C)C
INCHI=InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
INCHIAUX=FWKQNCXZGNBPFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118460
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118460
SCANS=3436
51.527	941260.0
54.251499	785020.625
56.589001	885997.625
56.593899	817074.875
67.033897	838186.375
70.162903	920015.6875
70.790802	844591.125
115.054604	1761400.0
128.061295	1334028.0
129.069305	3421821.0
141.069595	20590130.0
141.082901	1237673.0
142.077499	61774740.0
142.091202	3991839.0
154.076096	2256813.0
155.085205	4852758.0
156.092804	4260261.0
157.100998	72141504.0
157.117004	3148338.0
157.123795	2528203.0
169.098999	2749192.0
184.121002	1514714.0
199.147903	56883088.0
199.170807	2283800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118462
PEPMASS=199.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=guaiazulene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc-2c(ccc12)C)C(C)C
INCHI=InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
INCHIAUX=FWKQNCXZGNBPFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118462
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118462
SCANS=3437
58.683102	1181713.0
71.552597	1265132.0
109.585899	1114203.0
118.828697	1258522.0
141.070999	2486341.0
142.077499	5960113.0
155.085297	7259752.0
156.089798	2549482.0
157.100998	876919296.0
157.117096	45976980.0
157.123596	28019190.0
173.479004	2575365.0
183.116592	6280404.0
184.120193	70092480.0
199.146103	7026120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118463
PEPMASS=199.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=guaiazulene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc-2c(ccc12)C)C(C)C
INCHI=InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
INCHIAUX=FWKQNCXZGNBPFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118463
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118463
SCANS=3438
57.178799	1528507.0
80.597298	1810815.0
80.809196	1530328.0
90.547501	1504712.0
154.430496	2040454.0
157.100998	186623104.0
157.117203	8973213.0
157.123596	5645996.0
175.684402	2045484.0
184.120407	9078011.0
206.675995	1558874.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118465
PEPMASS=199.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=guaiazulene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc-2c(ccc12)C)C(C)C
INCHI=InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
INCHIAUX=FWKQNCXZGNBPFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118465
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118465
SCANS=3439
51.411499	313466.40625
66.649803	332676.5
71.985802	375618.40625
75.070099	421036.5
141.070404	388190.90625
142.077896	607245.0
155.085403	1094821.0
157.100906	103564496.0
157.117096	5412825.0
157.123596	3195843.0
184.120407	1178171.0
184.683594	328341.0
199.147797	604763.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118467
PEPMASS=199.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=guaiazulene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc-2c(ccc12)C)C(C)C
INCHI=InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
INCHIAUX=FWKQNCXZGNBPFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118467
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118467
SCANS=3440
52.018299	5656.080078
53.002102	3773.290039
53.013599	16948.279297
55.018002	9249.320312
55.054401	8116.450195
56.5397	3389.820068
74.096497	7934.740234
79.054199	6119.310059
80.0494	8533.209961
82.065102	5658.740234
91.054497	26887.679688
92.058098	4602.140137
92.936699	3179.370117
95.049004	7234.25
100.076599	4783.879883
105.070396	14051.490234
115.054497	290166.8125
117.070297	7498.330078
127.055199	8955.089844
128.062393	159108.90625
128.073303	8730.55957
129.070206	405128.09375
137.846298	4478.140137
139.054993	8263.30957
140.062393	6491.939941
140.849594	21574.220703
140.869705	3625.25
141.070206	2081669.0
141.285095	7871.549805
141.297806	8079.790039
141.606094	7689.0
141.617294	5449.419922
141.838501	8186.790039
141.854904	59455.378906
141.873901	6787.339844
141.881897	7685.799805
142.077896	6257679.0
142.268097	8838.280273
142.285706	10723.570312
142.294601	28099.640625
142.309097	29588.349609
142.324005	3770.399902
142.331696	6247.209961
142.539993	4732.009766
142.550903	5376.689941
143.085495	52078.480469
145.064896	16686.699219
152.061996	6746.75
153.070297	74658.609375
154.078003	154303.703125
154.832397	4973.540039
155.061707	17769.080078
155.085999	487078.8125
156.093903	415259.5
156.552704	8280.400391
156.566696	7079.580078
156.8237	6305.580078
156.842194	69711.96875
156.864502	10761.299805
156.874496	6700.609863
157.101501	7364406.0
157.322906	8952.900391
157.342697	9666.070312
157.3535	32160.099609
157.370407	33895.929688
157.394501	7170.870117
157.638794	4484.060059
158.104797	7490.930176
159.080902	60387.910156
167.085007	6823.959961
168.093094	13810.769531
169.076294	81943.796875
169.101395	167759.90625
183.116898	8019.970215
184.122192	26632.070312
198.778503	28050.640625
198.812805	5233.470215
199.148605	3193090.0
199.465805	4219.970215
199.508102	12805.820312
199.531799	10820.629883
202.078094	877.789978
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118468
PEPMASS=199.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=guaiazulene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc-2c(ccc12)C)C(C)C
INCHI=InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
INCHIAUX=FWKQNCXZGNBPFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118468
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118468
SCANS=3441
57.179199	91726.328125
68.2164	84742.617188
70.401398	88833.726562
72.795502	99706.429688
74.800201	89199.15625
87.381203	90034.867188
90.994499	99966.007812
97.9161	102440.5
115.0541	758235.8125
128.061798	354778.09375
129.069702	1220586.0
131.0849	87084.3125
141.056793	176746.09375
141.069794	5321411.0
142.077606	18435250.0
142.308594	167441.796875
143.085297	197376.203125
153.070007	193617.703125
154.077805	273873.90625
155.085403	1359349.0
156.093201	1244979.0
156.839996	129247.398438
157.101196	22804510.0
157.3694	248827.296875
169.0755	260185.0
169.100693	374644.6875
199.148102	9399983.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118470
PEPMASS=199.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=guaiazulene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc-2c(ccc12)C)C(C)C
INCHI=InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
INCHIAUX=FWKQNCXZGNBPFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118470
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118470
SCANS=3442
83.121696	117833.101562
115.053902	346943.8125
128.062195	149204.59375
128.209305	115813.601562
129.069901	543604.5
141.069794	3028845.0
142.077606	9150810.0
149.853195	131876.796875
154.078201	232392.703125
155.085602	561161.125
156.093597	481127.6875
157.101196	8837757.0
169.101303	313033.09375
188.280106	110704.703125
199.148102	4147907.0
205.708099	109814.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118471
PEPMASS=199.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=guaiazulene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc-2c(ccc12)C)C(C)C
INCHI=InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
INCHIAUX=FWKQNCXZGNBPFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118471
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118471
SCANS=3443
51.837799	8650.169922
53.013401	11642.990234
55.5952	7635.189941
56.9021	8525.009766
61.970798	8250.650391
91.0541	15424.719727
96.158302	9331.589844
105.068703	9139.379883
115.054001	191404.59375
127.054703	11972.530273
128.061996	105492.796875
129.069794	292590.5
129.080795	14178.410156
141.069595	1531608.0
141.850403	9104.370117
142.077499	4680488.0
143.0849	31269.210938
153.069702	59562.460938
154.077393	89209.40625
155.085403	346852.5
156.093307	278914.0
157.100998	5229761.0
157.373001	9302.339844
159.080307	44393.800781
169.075897	47099.761719
169.100906	132318.5
184.120407	19854.769531
199.147995	2185825.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118473
PEPMASS=199.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=guaiazulene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc-2c(ccc12)C)C(C)C
INCHI=InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
INCHIAUX=FWKQNCXZGNBPFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118473
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118473
SCANS=3444
52.3778	8024.209961
53.0135	11060.360352
55.0546	8163.459961
57.687698	9575.839844
58.145	7799.740234
74.096298	21376.630859
91.054497	17412.640625
115.0541	135627.796875
128.062103	74533.84375
129.069794	197297.90625
141.069702	955285.375
142.077606	3054983.0
143.085403	18471.919922
153.070007	43771.238281
154.077698	68279.726562
155.085495	208201.703125
156.093307	223076.40625
157.101196	3586766.0
157.371002	12470.900391
159.080307	26491.199219
166.832108	9922.290039
167.085098	11771.950195
169.075806	29346.169922
169.101105	75636.953125
184.121704	14077.759766
199.148102	1574416.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118475
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118475
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118475
SCANS=3445
54.926701	4035195.0
56.049301	143341904.0
56.0527	28124920.0
58.064899	93136896.0
58.068501	17328390.0
68.971497	4351059.0
71.054398	4077677.0
72.080498	99418400.0
72.085602	13535660.0
73.706703	5317070.0
74.059799	113434600.0
74.065002	17722930.0
84.081001	10234000.0
86.096497	13493060.0
86.101997	5255552.0
98.0961	79288256.0
98.103699	8705136.0
100.111801	29556200.0
115.053902	19731510.0
116.106697	192379296.0
116.1166	13331560.0
116.479897	4818409.0
128.061707	21835850.0
129.069702	66002260.0
141.069702	18987550.0
143.050293	6115932.0
144.473404	6875092.0
145.064804	25857370.0
153.069595	32767070.0
154.077896	15081180.0
155.060104	26208860.0
155.085403	126288400.0
157.064697	92967504.0
165.069794	50773288.0
168.0569	13473690.0
173.497299	14525630.0
183.080505	142002592.0
183.100098	5543504.0
218.117599	23252600.0
260.164886	978748032.0
260.213898	25821180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118476
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118476
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118476
SCANS=3446
56.049301	131518496.0
56.052799	25665430.0
56.8092	4260350.0
58.064899	77829664.0
58.068501	15131150.0
67.849197	4360944.0
72.080498	101836896.0
72.085403	12307000.0
74.059799	119716000.0
74.065102	16303310.0
83.687698	4470754.0
84.080597	9879525.0
86.096397	13248600.0
98.096199	70336840.0
98.103996	6326179.0
100.1119	21354090.0
111.596901	4343606.0
115.053902	18839780.0
116.106796	179423104.0
116.117203	12563720.0
128.061905	15744540.0
129.069702	69512952.0
141.069794	16831910.0
143.048798	6275055.0
145.064697	24087790.0
153.069901	37493740.0
154.078506	8867887.0
155.060394	20827740.0
155.085495	118602400.0
157.064804	95239840.0
165.069794	43466792.0
168.0569	9232031.0
169.992798	4593045.0
181.065994	7253170.0
183.080505	126579504.0
183.099792	5449951.0
218.117493	19358420.0
244.486404	4498669.0
260.165009	903009408.0
260.213806	23382770.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118478
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118478
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118478
SCANS=3447
56.049301	136810304.0
56.052799	27390810.0
58.064899	87200944.0
58.068501	17007770.0
58.180801	4315918.0
60.080799	5359220.0
72.080498	101833904.0
72.085503	16174580.0
74.059799	125008000.0
74.065002	17037720.0
84.080704	8860420.0
86.0961	15456510.0
89.931602	4547920.0
98.0961	79936576.0
98.103798	9261984.0
98.337898	4581280.0
100.111603	22106410.0
109.910202	4481169.0
115.054001	12874260.0
116.106796	192383696.0
116.116997	13693400.0
117.069702	5626779.0
128.061905	16834490.0
129.069595	65258820.0
141.069595	21920460.0
145.064697	27788130.0
153.069901	29460060.0
154.077805	9346283.0
155.060394	24801990.0
155.085297	123569600.0
157.064697	95590384.0
157.080307	5690366.0
165.069794	48699780.0
168.056793	14259230.0
173.496094	14575680.0
183.080505	139249696.0
218.117798	21088330.0
260.164886	907710272.0
260.214508	25578650.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118480
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 40.0 eV [M+H]+
PI=PI
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SPECTRUMID=CCMSLIB00006118480
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118480
SCANS=3448
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260.213898	24495160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118482
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 40.0 eV [M+H]+
PI=PI
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SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118482
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118482
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260.164795	649925632.0
260.213593	17208940.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118484
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118484
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118484
SCANS=3450
68.355301	2717970.0
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225.128098	5326156.0
242.154099	29652790.0
255.439896	3359264.0
260.164795	45230000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118486
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118486
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118486
SCANS=3451
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218.117706	82898832.0
225.127396	3852760.0
242.154007	29392480.0
260.1651	34755040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118488
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118488
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118488
SCANS=3452
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242.154099	23355090.0
260.164886	32192480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118490
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118490
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118490
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260.165009	25783290.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118492
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118492
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118492
SCANS=3454
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260.164703	29353480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118494
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118494
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118494
SCANS=3455
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260.164886	75118336.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118495
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
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INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118495
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118495
SCANS=3456
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259.616394	425853.90625
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260.699585	173017.203125
260.731598	327215.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118497
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118497
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118497
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183.0802	41270888.0
218.118103	4942089.0
243.802902	3374544.0
260.164795	93255992.0
260.195312	6027014.0
267.819885	3250754.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118499
PEPMASS=259.613
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118499
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118499
SCANS=3458
51.986099	133070.40625
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260.164612	57058968.0
260.704803	163884.203125
260.730011	266319.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118501
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118501
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118501
SCANS=3459
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260.164612	84720728.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118502
PEPMASS=259.613
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118502
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118502
SCANS=3460
55.0177	637353.5
55.9916	184498.703125
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260.765015	111997.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118504
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118504
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118504
SCANS=3461
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183.0802	38399888.0
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260.164703	72237184.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118506
PEPMASS=259.609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118506
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118506
SCANS=3462
52.637001	97808.289062
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260.699097	180056.296875
260.729309	195933.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118508
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118508
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118508
SCANS=3463
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183.0802	45939040.0
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260.164886	88581608.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118509
PEPMASS=259.613
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118509
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118509
SCANS=3464
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260.737213	146645.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118511
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118511
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118511
SCANS=3465
72.5839	2088155.0
76.884598	2348799.0
86.0961	11308210.0
91.685898	2265036.0
98.089798	2661883.0
98.0961	45778760.0
109.030502	2222053.0
109.298698	2532340.0
111.236397	2304866.0
114.0914	2157314.0
116.106598	177567296.0
128.061905	2465499.0
129.069397	5619127.0
132.101593	14917720.0
133.977493	2452388.0
141.069504	11133810.0
155.085403	8706231.0
157.064697	70127992.0
183.080307	210503808.0
201.304993	2392874.0
202.110992	2489786.0
218.117599	48172740.0
242.154495	15420520.0
260.165192	15152820.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118512
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118512
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118512
SCANS=3466
74.059898	1707794.0
76.941299	1744784.0
81.222198	2008436.0
86.096199	18202680.0
90.055	1820182.0
98.089798	2471248.0
98.0961	44368620.0
116.106697	212711200.0
129.069794	4592756.0
132.101807	13089020.0
141.069702	13494950.0
145.065399	3398993.0
153.069595	2093253.0
155.085403	7812348.0
157.064606	85324816.0
165.069595	4824544.0
183.080307	249781200.0
185.097107	2267753.0
196.667099	2168432.0
199.111893	2421464.0
200.106995	2571790.0
218.117493	54111800.0
242.154205	15483320.0
251.426102	1641377.0
260.164703	20112520.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118514
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118514
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118514
SCANS=3467
74.059898	2148425.0
86.096497	14874720.0
89.860901	1804985.0
94.324699	2187986.0
98.0896	3542868.0
98.096397	48586432.0
116.107002	203148000.0
129.070099	4157187.0
132.102097	12891940.0
136.048401	1839380.0
141.069794	13212380.0
154.698395	1853668.0
155.085602	7039163.0
157.065002	76471528.0
165.070801	2678174.0
183.080505	231729600.0
199.111496	2172799.0
200.106995	4490218.0
218.117706	49382408.0
225.128601	1930811.0
242.154007	14359270.0
260.164703	13336330.0
265.663513	1724368.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118516
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118516
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118516
SCANS=3468
74.059898	2310669.0
86.096298	15972100.0
98.085297	2221590.0
98.096298	41194112.0
116.106796	168107296.0
129.069702	4681718.0
132.101807	12175540.0
141.069794	9344993.0
155.085098	9153677.0
157.064697	64199712.0
165.069702	3874310.0
182.249603	2088861.0
183.080307	196873904.0
200.1082	3785683.0
218.117493	43787340.0
229.766403	2321590.0
242.1539	14950610.0
254.740799	2278691.0
260.164886	14527490.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118519
PEPMASS=260.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=propranolol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)NCC(COc1cccc2c1cccc2)O
INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118519
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118519
SCANS=3469
86.096199	14327670.0
90.054497	2844001.0
93.470497	1837108.0
94.364502	1888254.0
98.096298	43781272.0
113.696198	1958771.0
116.106903	177184496.0
120.817802	2306945.0
129.070099	3375383.0
132.102005	11198580.0
141.069901	12480700.0
155.085495	8744292.0
157.064804	66787800.0
157.079407	4252614.0
183.080307	204515296.0
200.106796	4169527.0
218.117599	38839040.0
224.205505	2012970.0
242.154099	14634350.0
250.236694	2118697.0
260.164612	18479660.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118520
PEPMASS=283.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Octyl gallate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118520
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118520
SCANS=3470
50.015301	19422.310547
51.0229	62064.800781
53.0023	29215.900391
53.004902	8015.160156
53.038399	331027.6875
53.041599	71227.703125
55.0177	139532.90625
55.021	25442.880859
55.053902	30810.140625
57.066299	83911.890625
57.069599	2418974.0
57.0732	499829.3125
57.075001	102376.296875
65.406502	9083.429688
69.033203	208421.703125
69.037903	32797.300781
69.725998	9264.339844
71.080399	65393.761719
71.085197	1739676.0
71.090202	267559.5
71.092598	72067.703125
72.088699	11883.820312
79.017502	334316.09375
79.0233	42732.71875
81.027199	100098.0
81.033203	2950925.0
81.0392	385607.40625
81.042099	108800.101562
82.036903	13800.549805
84.992302	9668.400391
97.028099	262197.0
97.035797	27716.490234
101.5653	7611.959961
107.012398	3525897.0
107.0215	313990.3125
107.025597	129515.796875
108.016502	18885.039062
109.028099	4969824.0
109.037399	428201.6875
109.041397	191696.203125
110.031403	34458.339844
125.023003	2676996.0
125.0345	194223.796875
125.039299	91328.5625
126.031403	17839.730469
127.038696	7891169.0
127.0504	551453.125
127.055199	261159.203125
128.042206	50644.058594
135.007401	453036.3125
137.034302	290080.0
137.503906	11155.389648
139.038803	47295.890625
141.055298	18564.460938
143.033798	114168.796875
153.018005	5182676.0
153.032898	267783.90625
153.040405	203355.296875
154.021393	43248.519531
167.034302	22152.990234
171.028595	13034850.0
171.046295	649924.8125
171.054001	425898.3125
172.032196	92661.0
185.044296	235779.90625
203.055893	9816.990234
257.016388	8463.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118522
PEPMASS=283.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Octyl gallate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118522
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118522
SCANS=3471
50.015202	11886.419922
51.0228	61396.988281
51.073898	8279.410156
52.030899	12836.400391
53.002201	29993.570312
53.0383	289590.6875
53.0415	56542.019531
55.017601	139430.296875
55.021	30546.759766
55.053902	29449.859375
57.0662	86901.3125
57.0695	2565110.0
57.073101	516749.8125
57.075001	107965.796875
61.015099	9773.599609
63.023499	14322.099609
69.033096	179360.203125
69.037804	24298.029297
70.520897	7821.919922
71.085098	1890897.0
71.090103	282164.3125
71.092499	80312.796875
79.017403	334985.8125
79.023201	45051.859375
81.0271	89084.601562
81.032997	2729654.0
81.039101	354422.90625
81.042	101483.296875
82.036797	18477.359375
84.949898	8873.44043
85.028397	13445.629883
97.027901	252018.90625
97.035599	27261.400391
107.012299	3236740.0
107.021301	283823.90625
107.025398	110829.101562
108.015999	19064.0
109.028	5029038.0
109.037201	424537.3125
109.041298	188102.703125
110.031303	28389.269531
123.007004	9305.929688
125.022903	2763553.0
125.034302	192229.0
125.039101	94409.328125
126.031601	21864.029297
127.038498	8803234.0
127.050201	600640.8125
127.055	293045.1875
128.041794	53109.898438
135.007294	437985.90625
137.034103	316683.6875
139.038193	35806.980469
141.054901	16652.570312
143.033401	95671.476562
146.326096	8246.849609
153.017807	5624254.0
153.032898	280763.40625
153.039993	201165.59375
153.336502	8971.200195
154.0215	47044.078125
167.034195	22732.449219
170.097107	7968.560059
170.378098	14302.370117
171.028397	14152140.0
171.046097	687116.0
171.053802	458187.3125
172.031693	101890.703125
185.044098	290621.6875
203.056793	16282.179688
283.152588	12079.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118523
PEPMASS=283.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Octyl gallate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118523
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118523
SCANS=3472
50.015301	10753.349609
51.0229	56293.910156
53.0023	23555.410156
53.038399	243394.0
53.041599	57580.898438
55.0177	122217.703125
55.021	24890.580078
55.054199	20418.890625
55.056702	8773.049805
57.066299	78463.039062
57.069599	1932599.0
57.0732	430535.1875
57.0751	77944.320312
57.2967	10221.959961
61.871201	7390.290039
69.033096	159425.09375
69.037903	28645.539062
69.07	14043.379883
71.085197	1458161.0
71.090202	243484.59375
71.092598	56771.730469
72.088898	10000.379883
79.017502	274443.1875
79.0233	36879.949219
81.027298	77558.726562
81.033203	2263648.0
81.0392	323316.1875
81.042099	79750.382812
82.036797	10880.719727
84.992302	9639.929688
93.522003	7751.72998
97.028099	188521.90625
97.035698	20245.890625
107.012398	2816510.0
107.0215	263224.3125
107.025597	102603.898438
108.016098	11006.820312
109.028099	3926122.0
109.037399	362237.59375
109.041496	143473.203125
110.031799	20882.900391
110.039001	9449.660156
125.023003	2170198.0
125.0345	162194.203125
125.039299	67392.867188
126.029404	13445.209961
127.038696	6707695.0
127.0504	486929.8125
127.055298	208403.5
128.042099	46914.398438
135.007401	347750.1875
137.034302	238011.796875
139.038803	35389.75
141.054504	26749.169922
143.033707	94766.679688
143.286896	10183.169922
153.018005	4317071.0
153.033005	229355.90625
153.040405	165833.796875
154.022095	28460.800781
167.035004	20807.730469
171.028595	10933440.0
171.046402	577335.3125
171.054092	339265.5
172.032303	79742.273438
185.044296	204581.90625
203.054199	12972.719727
232.147705	7167.02002
247.513794	8060.399902
283.156006	11950.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118525
PEPMASS=283.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Octyl gallate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118525
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118525
SCANS=3473
50.015099	10615.160156
51.0229	42071.179688
52.030998	9816.240234
53.0023	23861.029297
53.0383	208518.40625
53.0415	40214.230469
53.396099	7044.330078
55.017601	92584.15625
55.020901	17935.710938
55.054001	22883.640625
55.056801	14459.620117
57.0662	60060.839844
57.069599	1469569.0
57.0732	291523.8125
57.075001	63435.941406
69.033096	119052.601562
71.085098	1047161.0
71.090103	156362.703125
71.092499	35777.769531
79.017403	219371.5
79.023201	30150.859375
81.027199	61307.371094
81.033096	1904557.0
81.039101	240851.59375
81.042	68314.742188
82.036598	10348.570312
84.992203	9921.200195
97.028	187599.703125
97.035599	19406.599609
97.562401	7917.259766
99.044197	10321.589844
107.012299	2270368.0
107.0214	193171.0
107.025398	78287.328125
108.016098	19569.689453
109.028	3101510.0
109.0373	259520.796875
109.041298	111469.5
110.032402	17358.919922
116.151001	8338.299805
123.007004	9020.830078
125.022903	1679125.0
125.034401	109023.703125
125.039101	57610.460938
126.031197	11450.200195
127.038597	5035244.0
127.050301	337428.1875
127.055099	162552.703125
128.041901	29414.560547
135.007294	248977.0
137.034195	176588.5
139.038895	31966.140625
141.054993	10800.730469
143.033401	68879.65625
153.017899	3229614.0
153.032806	161112.796875
153.040298	124358.898438
154.0215	21684.820312
167.0345	17648.019531
171.028503	8208220.0
171.046204	396151.5
171.053894	259644.703125
172.031906	56144.949219
185.044205	156566.203125
203.056396	12868.419922
205.293106	9313.610352
208.964294	9374.410156
283.130493	12822.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118527
PEPMASS=283.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Octyl gallate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118527
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118527
SCANS=3474
51.022999	16550.230469
53.0023	15613.200195
53.0383	126223.0
53.0415	28021.339844
55.0177	54370.679688
55.054001	21091.080078
55.0569	8827.299805
57.0662	44628.101562
57.069599	1113381.0
57.0732	216725.0
57.075001	46259.199219
63.702202	8071.72998
63.845699	7851.52002
69.033096	86150.210938
69.037903	16804.689453
69.178596	7399.259766
71.085098	851719.6875
71.090103	123343.796875
71.092499	33990.210938
76.063202	8773.349609
79.017502	139278.796875
79.023102	14784.299805
79.160301	8739.0
81.027199	38709.789062
81.033096	1189215.0
81.039101	150692.796875
81.042099	43628.128906
82.0364	10076.769531
82.491997	6767.069824
83.082298	7551.5
97.028	112317.5
99.044403	11796.69043
107.012299	1480653.0
107.0214	121215.796875
107.025398	54065.46875
109.028	2263888.0
109.0373	186789.5
109.041298	81335.101562
110.031898	15957.830078
125.022903	1262236.0
125.034401	80093.179688
125.039101	44142.03125
126.029999	9860.709961
127.038498	4070674.0
127.050301	264808.8125
127.055	135348.90625
128.042007	35346.628906
129.191895	7826.069824
135.007294	176957.796875
137.034195	149513.09375
139.0392	17708.150391
141.054901	9789.780273
143.033295	48599.589844
153.017899	2546505.0
153.032898	118329.898438
153.040298	94583.96875
154.021805	17258.640625
157.789993	7912.830078
167.034393	16274.849609
171.028503	7106240.0
171.046204	329751.09375
171.053894	229202.90625
171.430099	8739.580078
172.031799	80902.15625
185.044296	138310.90625
203.055801	9797.860352
223.355896	8493.950195
270.147308	8162.109863
283.129791	30641.880859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118529
PEPMASS=283.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Octyl gallate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118529
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118529
SCANS=3475
78.869102	7038.359863
79.0186	8944.480469
81.033798	17664.560547
106.5373	4416.859863
107.012802	12729.830078
109.028099	85157.09375
125.023102	24736.830078
127.038597	986742.0
127.050301	68163.65625
127.055099	30179.650391
128.043396	5262.529785
153.018005	513329.6875
153.039398	15239.530273
171.028503	19534060.0
171.046295	958021.1875
171.053802	603325.8125
172.031799	125498.601562
185.044403	16611.849609
189.039093	24499.839844
191.444199	5817.529785
203.054596	31941.369141
239.164398	14051.929688
265.143799	11414.0
283.154785	28667.890625
284.157898	63822.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118530
PEPMASS=283.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Octyl gallate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118530
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118530
SCANS=3476
78.898697	13755.599609
79.018501	15124.009766
81.033897	30633.75
88.429703	8975.400391
107.013199	18565.650391
109.028198	143833.90625
109.036903	13683.480469
125.0233	38093.410156
126.031998	8565.099609
127.038597	1622823.0
127.0504	109957.703125
127.055099	48562.558594
128.041595	12814.290039
137.023697	12551.370117
153.018005	765320.8125
153.033295	37238.960938
171.028595	33335190.0
171.046295	1579068.0
171.053802	1009021.0
172.031906	245849.0
173.478394	19249.529297
185.044495	40452.519531
189.039307	32948.128906
203.054703	58188.859375
239.164093	20299.640625
265.146088	13168.379883
283.15451	49410.5
284.157715	40495.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118533
PEPMASS=283.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Octyl gallate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118533
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118533
SCANS=3477
79.018501	10339.400391
81.033897	20838.009766
107.013	18841.480469
109.028297	89947.609375
125.023697	15025.629883
127.038696	1060657.0
127.0504	77238.78125
127.055298	34278.53125
153.018097	473729.09375
160.994507	11118.639648
171.028702	24423020.0
171.046494	1277474.0
171.054092	773558.8125
172.031906	174915.09375
184.582001	9467.169922
185.044403	24437.320312
189.039398	33716.730469
203.054596	52803.449219
239.163406	14478.769531
265.146912	14483.969727
283.155396	37697.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118534
PEPMASS=283.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Octyl gallate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118534
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118534
SCANS=3478
74.729202	8731.400391
75.842499	7281.950195
79.775497	8903.860352
84.806999	9635.450195
103.4188	8016.330078
109.028099	25017.710938
109.036003	8241.69043
127.038696	388843.8125
127.050499	27441.339844
153.018097	161089.5
171.028595	11989010.0
171.046402	587479.8125
171.054001	362648.1875
172.031998	102416.796875
189.039307	29749.080078
203.054794	31078.75
251.125793	8862.969727
265.146393	11682.030273
283.154907	13888.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118536
PEPMASS=283.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Octyl gallate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118536
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118536
SCANS=3479
83.235603	7153.680176
99.638603	8214.240234
109.028603	10959.780273
127.038696	135921.90625
138.939896	7753.189941
153.018097	65852.890625
157.805206	8125.470215
171.028702	5350770.0
171.046402	255282.796875
171.054092	167184.40625
172.031998	43145.800781
173.476593	17497.669922
203.057297	12707.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118538
PEPMASS=661.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Furosemide - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118538
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118538
SCANS=3480
50.015099	52439.839844
50.017601	21494.480469
51.0228	139466.203125
51.025799	24276.789062
52.030899	49517.160156
52.033199	11846.370117
53.0354	82851.882812
53.038399	2446843.0
53.041599	528779.3125
53.043301	101608.601562
54.041801	13196.040039
80.025703	18746.429688
81.027298	1759156.0
81.033203	52427952.0
81.0392	6779010.0
81.042099	1899668.0
81.137604	17166.089844
82.036499	494992.8125
82.042603	55467.179688
95.013496	17918.279297
96.0448	20316.589844
105.069603	80182.046875
108.044098	63356.359375
114.0103	49781.0
115.053902	71444.320312
133.064697	100184.601562
139.990906	16993.509766
142.005493	124777.601562
143.050201	15651.610352
144.020905	13876.120117
146.047302	18294.029297
149.060898	21715.660156
161.059692	837675.375
162.063293	13032.080078
170.000397	221301.40625
185.9953	603601.0
188.011993	24194.679688
232.979706	16854.130859
233.962494	1178536.0
234.003906	32529.289062
234.965897	17068.0
239.884399	9718.839844
244.9785	265272.3125
250.124405	13089.469727
262.989288	1101167.0
285.055115	14262.919922
286.96701	9869.099609
294.893494	14619.860352
310.989288	103385.203125
329.000305	293412.3125
331.020294	21500.269531
331.061707	121204.203125
343.017212	33305.378906
357.938202	18382.599609
411.042999	46579.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118540
PEPMASS=661.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Furosemide - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118540
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118540
SCANS=3481
50.014999	60148.808594
51.0228	142952.5
52.0308	44490.300781
53.035301	90403.390625
53.038399	2566873.0
53.041599	541782.375
53.043201	110992.398438
55.017799	13497.959961
80.025398	17384.789062
81.027199	1782811.0
81.033096	53419208.0
81.039101	6740846.0
81.042	1932859.0
82.0364	506851.0
82.042503	49144.441406
91.0541	20744.900391
96.044502	27781.869141
105.069504	73623.8125
108.0439	74502.828125
114.010002	43879.078125
114.0187	17271.460938
115.053902	65260.570312
133.064499	124098.398438
139.990097	15642.089844
142.005402	145295.40625
144.021606	16986.449219
146.047699	31291.929688
149.059692	23626.539062
161.059494	887515.3125
161.076294	41559.011719
167.984406	18134.210938
170.000198	239254.90625
185.995193	657186.375
188.0121	28719.599609
203.015106	35631.019531
233.962296	1282371.0
234.962494	15117.55957
244.978394	286177.0
262.989014	1196664.0
291.05481	15864.389648
310.989197	117868.898438
312.989594	18810.5
328.963013	21974.449219
329.0	281872.90625
331.016388	43410.921875
331.061096	155109.203125
343.015594	42606.460938
359.110199	17947.810547
411.04129	52975.519531
426.960388	17882.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118542
PEPMASS=661.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Furosemide - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118542
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118542
SCANS=3482
50.014999	37559.769531
51.022701	125504.601562
51.0257	26739.150391
52.0308	35694.078125
53.035301	69866.273438
53.0383	2059179.0
53.0415	442461.90625
53.043201	91452.15625
54.041801	13132.879883
55.018101	14065.480469
80.821098	21719.789062
81.0271	1414448.0
81.033096	42059600.0
81.039101	5407509.0
81.042	1504367.0
82.036301	387488.1875
82.042397	43244.789062
91.053703	14166.25
95.0131	15276.75
96.044197	34366.050781
105.069504	79234.703125
108.043999	50146.179688
114.010101	44654.160156
115.053902	47886.378906
133.064407	92572.84375
139.990295	11878.110352
142.005203	113018.5
143.0495	12017.769531
144.020996	17760.080078
146.047897	16479.349609
149.059906	24188.960938
161.059494	704949.375
167.984299	15037.459961
170.000198	188248.0
185.994995	543309.6875
186.015701	23635.580078
188.0121	14522.900391
203.014404	14789.290039
232.980194	18833.609375
233.962204	914761.0
244.978104	209463.09375
262.988892	935394.1875
277.005493	11387.75
310.989288	93356.148438
312.987305	17664.949219
313.048096	11535.679688
328.999786	249516.5
330.051392	14509.929688
331.022186	17700.650391
331.061005	104897.0
343.015015	40322.378906
359.577698	11443.160156
411.043396	43920.851562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118544
PEPMASS=661.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Furosemide - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118544
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118544
SCANS=3483
50.014999	31100.099609
51.0228	73844.671875
52.0308	29270.75
53.0354	55858.480469
53.038399	1510765.0
53.041599	346564.1875
53.043301	65379.519531
55.017799	11969.209961
81.027199	1124882.0
81.033096	32275890.0
81.039101	4380752.0
81.042099	1145635.0
82.0364	311849.40625
82.042503	36166.089844
96.044502	23281.689453
96.051498	11214.919922
103.053596	9840.459961
105.069603	62766.449219
108.0438	33838.339844
114.0103	25806.029297
115.053802	43051.460938
132.509903	10522.200195
133.064499	73951.023438
133.076508	17206.109375
139.989899	9789.980469
142.005203	64148.519531
146.048004	11622.080078
161.059494	551578.375
162.064407	10986.450195
167.984894	11637.44043
170.000198	146896.59375
185.995102	393787.3125
188.012207	11565.900391
203.013	10565.929688
232.979004	11153.219727
233.962296	802058.6875
234.966797	13561.5
244.978302	146293.203125
262.989014	763790.625
263.023895	23666.619141
263.993988	15836.650391
268.9198	8984.629883
298.692993	10570.889648
310.989502	70479.242188
312.986908	11683.580078
328.999908	205595.0
330.053589	9695.55957
331.020111	18991.419922
331.061096	76475.09375
343.015015	26908.880859
406.207306	9657.75
411.042694	38769.058594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118546
PEPMASS=661.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Furosemide - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118546
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118546
SCANS=3484
50.015202	18600.259766
51.0228	53572.199219
52.030998	19151.369141
53.0354	31408.800781
53.038399	979157.875
53.041599	226432.40625
53.043301	44490.398438
65.338898	9381.389648
81.027199	657446.125
81.033203	19729040.0
81.0392	2763021.0
81.042099	715003.0
82.0364	206012.796875
82.042603	26726.839844
96.044403	11306.469727
105.069702	27468.519531
108.0438	24114.269531
114.010597	20190.859375
115.054001	23113.449219
133.064499	49694.820312
135.576996	9029.870117
142.005005	41868.171875
143.050293	9783.709961
149.059998	14176.950195
161.059601	361286.90625
161.076599	20302.519531
170.000198	70556.960938
173.496796	19761.009766
181.385803	8088.049805
185.995193	228046.296875
188.013397	10030.480469
233.962402	462029.5
244.978195	97432.84375
262.989105	517424.59375
310.98999	47753.039062
329.000092	129540.601562
331.018188	12076.429688
331.061401	58456.648438
343.017303	19300.400391
393.723511	9029.30957
411.04361	24653.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118548
PEPMASS=661.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Furosemide - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118548
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118548
SCANS=3485
185.996094	33023.140625
232.979507	13795.839844
233.962494	826680.8125
233.991592	30006.830078
244.978699	374625.90625
245.008194	11217.780273
262.989288	2449568.0
263.023193	87258.140625
263.992096	28284.980469
279.054504	14591.44043
310.989899	94514.453125
325.005188	29714.089844
329.000305	1809572.0
329.070007	47695.980469
330.005096	24664.740234
331.0159	1441697.0
331.06311	204056.59375
332.01889	29744.470703
343.016113	1403428.0
343.090088	36540.601562
344.019104	35337.949219
393.032104	93829.90625
394.020203	16548.570312
408.626801	11086.389648
411.042694	19068220.0
412.04541	625639.1875
412.110107	14772.200195
413.484314	13536.269531
512.968994	32290.939453
578.577271	10307.55957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118549
PEPMASS=661.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Furosemide - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118549
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118549
SCANS=3486
185.996094	18686.580078
233.962494	417467.09375
233.991196	15444.030273
244.978607	187958.40625
262.989288	1263517.0
263.023712	42540.390625
263.9935	26678.289062
310.990509	41483.839844
325.007507	23261.400391
329.000305	965771.875
330.002197	14881.990234
331.015808	747351.8125
331.062988	123815.101562
332.019897	16883.269531
343.015991	686968.125
344.02179	14055.110352
393.030609	35378.820312
411.042603	9909877.0
412.045288	335031.8125
512.977295	13383.530273
569.604126	11933.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118551
PEPMASS=395.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rotenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118551
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118551
SCANS=3487
79.0541	3368124.0
81.069801	1945047.0
83.517601	1210334.0
90.100403	1266925.0
91.054001	4112047.0
94.041298	1533473.0
95.048897	3715007.0
105.033897	2235741.0
105.0448	2683469.0
105.070099	2399427.0
107.0495	2632842.0
108.056602	4836840.0
109.064499	4242811.0
115.055199	1925267.0
117.070396	2165871.0
121.064598	6558178.0
123.080002	1388378.0
124.051804	10941110.0
128.062393	1930852.0
129.069794	1894799.0
133.064697	6277544.0
135.043793	7470977.0
136.052597	2934423.0
139.075195	34434640.0
139.616302	1516150.0
142.078293	1611030.0
143.086197	1343519.0
147.044006	11156090.0
147.080307	10548400.0
148.051804	5468060.0
149.059692	3709484.0
150.067902	1680682.0
151.075302	26849540.0
152.061798	2176240.0
153.069595	1514424.0
155.070206	6524328.0
159.0439	8351030.0
160.052307	3092742.0
161.0233	9878240.0
161.059601	14045290.0
162.067307	9637058.0
163.039398	2501123.0
165.067093	4595394.0
165.090805	8058396.0
167.035095	1909173.0
167.070297	27641100.0
167.086807	3460644.0
169.064697	4196009.0
169.080399	1423744.0
170.072403	7433748.0
171.044998	1743554.0
171.081207	3258661.0
173.060196	1627139.0
173.476898	6482170.0
175.038803	3538321.0
175.074997	3055293.0
176.047806	3024984.0
177.054703	19420300.0
178.062897	2856889.0
179.070297	36510840.0
181.049698	2080136.0
185.059601	5179868.0
185.096893	2543622.0
189.091095	21505950.0
191.070206	53793900.0
192.078094	95393688.0
193.085495	13078940.0
195.080597	37501632.0
198.067703	26359750.0
203.070404	59917808.0
211.074493	1605777.0
213.091202	123727200.0
214.094604	1826011.0
219.066193	3420472.0
220.072495	3656690.0
223.076904	2714112.0
229.087097	2546348.0
241.086105	21914660.0
309.076904	1715992.0
327.084808	1795082.0
367.154602	12062740.0
377.140289	2451732.0
395.149994	289106400.0
396.153809	7529801.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118553
PEPMASS=395.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rotenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118553
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118553
SCANS=3488
57.791599	1361328.0
58.3423	1349043.0
62.771999	1342790.0
74.518898	1292944.0
79.0541	3791977.0
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81.069702	1789123.0
91.054001	4199397.0
94.041496	2600700.0
95.049202	2926715.0
96.0569	1736583.0
103.053902	1912106.0
105.069504	3643661.0
107.0494	2979113.0
108.056702	4216228.0
109.064598	3687533.0
118.041496	2058978.0
121.064499	5524682.0
122.036499	1525052.0
123.0448	1466534.0
124.051598	10951240.0
125.060097	2027928.0
129.069901	4047635.0
131.049393	1613966.0
133.064606	7136128.0
135.044098	5890365.0
136.051498	4661842.0
139.075195	25043280.0
142.078003	2532019.0
143.085602	2250667.0
147.044006	9731909.0
147.080307	10544850.0
148.051697	4893916.0
149.023193	1509752.0
149.060394	2785700.0
151.075302	24663900.0
152.047897	1826503.0
152.062393	2005296.0
155.070297	3864960.0
159.044495	5269415.0
160.0522	1804467.0
161.0233	7484024.0
161.059692	11219770.0
162.067398	8305696.0
163.039795	3064599.0
165.066193	4513759.0
165.091202	7235776.0
165.834702	1414153.0
167.033997	2223292.0
167.070206	23050730.0
167.086807	2043485.0
169.064606	2337018.0
170.072296	7411402.0
171.080307	4146303.0
175.0401	3168198.0
175.075607	3591654.0
176.048096	2309778.0
177.054596	22530650.0
178.0625	3586716.0
179.070297	26631050.0
181.049896	1524322.0
185.059494	4644962.0
185.096405	3180725.0
189.091202	16176560.0
191.070404	48115800.0
192.078094	75321328.0
193.085602	9167377.0
195.080597	33729920.0
198.067596	20701320.0
199.076294	1377841.0
203.070404	48986240.0
208.230804	1359182.0
213.091202	98168832.0
213.116302	3490605.0
219.064896	2250279.0
220.073898	3299380.0
223.075699	1989444.0
229.087799	1837333.0
231.287399	1577207.0
241.086197	14272750.0
337.104401	1493633.0
367.154907	11248390.0
377.140411	1534070.0
395.150085	261869696.0
396.153503	6235178.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118555
PEPMASS=395.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rotenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118555
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118555
SCANS=3489
51.486198	1717526.0
52.314301	1810116.0
61.400101	1496051.0
78.804802	1718858.0
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148.0513	3010565.0
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159.044006	4950095.0
161.024399	3592418.0
161.059296	9031690.0
162.0672	6339422.0
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165.066803	4084335.0
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167.070206	28269370.0
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169.065598	2030033.0
170.072601	5340155.0
171.081207	2734237.0
173.060196	1961184.0
173.474792	5198262.0
177.054596	17289390.0
178.061707	2934430.0
179.070297	27774500.0
185.060303	4516942.0
185.0961	2135012.0
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191.070206	38844580.0
192.077896	80524128.0
193.085495	13089100.0
195.080597	24967190.0
196.652298	1829758.0
198.067703	16117820.0
199.073807	1830746.0
200.926193	1807739.0
203.070206	45002272.0
213.091095	108444600.0
213.115494	3408569.0
219.0672	3117543.0
229.086807	1827699.0
241.085999	19363200.0
339.285614	1739440.0
362.613586	1659337.0
367.154999	11193040.0
377.139801	2123391.0
380.128906	1938768.0
395.149902	213620304.0
396.153412	5756933.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118557
PEPMASS=395.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rotenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118557
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118557
SCANS=3490
53.5229	1258461.0
53.9002	1277231.0
55.017502	1293381.0
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241.085907	11732270.0
367.153992	6566952.0
395.149689	177101792.0
396.153015	10945610.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118558
PEPMASS=395.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118558
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118558
SCANS=3491
50.992802	1271424.0
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377.137299	1642557.0
395.149689	154940800.0
396.154602	4137016.0
398.255188	1559576.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118560
PEPMASS=395.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rotenone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118560
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118560
SCANS=3492
108.790802	375841.09375
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223.075104	2780751.0
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335.131409	1060775.0
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339.12149	589540.375
364.131287	905990.875
367.155212	68898784.0
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368.159485	1769844.0
377.140686	4338075.0
380.126312	4546338.0
395.149902	2696692.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118563
PEPMASS=395.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rotenone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118563
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118563
SCANS=3493
106.008598	416719.0
107.400902	432404.8125
121.689903	442500.3125
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377.140503	4804088.0
380.127106	5041202.0
395.151306	1667524.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118564
PEPMASS=395.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rotenone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118564
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118564
SCANS=3494
124.052101	649419.625
139.074997	1150227.0
147.044296	1430955.0
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149.024902	693741.6875
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380.126587	4053243.0
395.151886	1734610.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118566
PEPMASS=395.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rotenone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118566
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118566
SCANS=3495
114.729797	310630.8125
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377.139709	1904810.0
380.12619	1648599.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118567
PEPMASS=395.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rotenone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118567
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118567
SCANS=3496
104.461197	177299.0
106.630898	193513.09375
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136.050201	343716.1875
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223.0737	419767.09375
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327.082794	572243.3125
367.149414	10763440.0
368.154205	421240.6875
380.122894	658870.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118569
PEPMASS=395.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rotenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
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396.153809	7529801.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118571
PEPMASS=395.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rotenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118571
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118571
SCANS=3498
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396.153503	6235178.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118573
PEPMASS=395.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006118573
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118573
SCANS=3499
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396.153412	5756933.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118575
PEPMASS=395.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rotenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
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INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118575
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118575
SCANS=3500
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396.153015	10945610.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118576
PEPMASS=395.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rotenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
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INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118576
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118576
SCANS=3501
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395.149689	154940800.0
396.154602	4137016.0
398.255188	1559576.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118578
PEPMASS=395.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rotenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118578
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118578
SCANS=3502
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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250.145599	938918.5
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257.190613	1663328.0
265.195892	853008.875
278.17691	1447313.0
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287.00061	644791.0
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414.3013	84152272.0
415.304291	3572088.0
432.312012	5864910.0
450.326202	1218832.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118587
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
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INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118587
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118587
SCANS=3507
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235.498993	624507.875
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245.190796	820582.3125
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339.229614	815200.625
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346.541992	624056.1875
414.3013	67038700.0
415.304596	4731044.0
432.31189	4397974.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118589
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
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INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118589
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118589
SCANS=3508
52.609501	408292.40625
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414.301208	48416820.0
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432.310486	3021296.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118591
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118591
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118591
SCANS=3509
122.432404	213119.90625
148.450394	239643.296875
182.278305	287336.8125
312.069214	294314.90625
339.269592	1179919.0
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358.286011	353163.40625
394.338409	340537.6875
414.301514	165689296.0
415.305206	14032050.0
432.312408	176136992.0
433.315887	8615558.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118592
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118592
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118592
SCANS=3510
146.189102	569287.8125
146.202896	1075226.0
146.226303	873844.625
146.2668	546142.375
167.181396	548395.8125
173.475403	2826358.0
336.07901	659606.8125
339.27301	1930253.0
347.303009	598493.3125
357.279999	3768418.0
414.301788	130947800.0
415.305389	14244950.0
432.312592	154179904.0
433.316315	8044360.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118594
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118594
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118594
SCANS=3511
123.074203	371326.5
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414.301697	21149130.0
415.305115	2663895.0
432.312592	26920180.0
433.315796	2158286.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118596
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118596
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118596
SCANS=3512
128.626907	53229.398438
183.667999	65706.796875
357.281311	83051.453125
414.30191	4034116.0
415.305206	465137.6875
432.312592	4657946.0
433.316589	283201.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118597
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118597
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118597
SCANS=3513
146.1866	296158.59375
146.1987	336860.09375
146.2314	431656.3125
185.214294	244874.796875
213.303207	295629.90625
294.721313	419521.5
326.871887	358671.59375
414.302002	37666440.0
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415.305298	5390369.0
415.861115	385346.09375
432.312286	194582400.0
433.315887	14788560.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118599
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
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INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118599
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118599
SCANS=3514
144.288101	245619.796875
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006118601
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118601
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118601
SCANS=3515
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433.315887	1023523.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118603
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118603
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118603
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306.204315	252955.796875
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410.062897	359725.6875
414.301208	2019978.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118605
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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NAME=Glycodeoxycholic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118605
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118605
SCANS=3517
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419.59491	230367.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118607
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118607
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118607
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426.830688	191390.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118609
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SPECTRUMID=CCMSLIB00006118609
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118609
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410.051605	348171.5
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006118611
PEPMASS=450.322
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118611
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118611
SCANS=3520
51.351002	139475.59375
55.0177	181405.5
55.0541	901620.375
55.305698	172743.5
57.938801	181741.0
58.7314	164379.203125
58.873402	145615.203125
60.1548	177123.0
67.054001	1181346.0
69.069603	492612.8125
72.490402	152891.0
76.039101	4182041.0
76.721298	174639.0
79.054001	1077773.0
80.953598	165080.59375
81.069603	2524835.0
83.085297	551498.875
85.064598	439916.59375
91.0541	775955.0
93.069702	2082605.0
95.085197	2376976.0
97.101303	163496.09375
105.069702	1654564.0
107.085403	3172570.0
109.064697	174994.703125
109.100899	1954284.0
111.0802	249586.703125
112.075401	305688.5
117.070099	320180.40625
119.085297	2207526.0
121.100998	2043151.0
123.079697	356497.3125
123.116798	309772.1875
124.182899	157832.59375
125.0961	390566.90625
131.085495	960377.6875
133.100998	1910707.0
135.080399	196856.296875
135.116699	1976677.0
137.096603	195259.0
143.085495	486189.0
144.137695	157954.90625
145.100906	1301333.0
147.116699	1924316.0
149.096497	387135.0
149.132294	1196469.0
152.694794	167954.703125
155.085907	232094.59375
156.064896	248424.09375
157.101303	688205.0
158.081299	1158154.0
159.116806	1636818.0
161.132401	1489944.0
163.111801	274830.8125
163.148804	389745.8125
169.101303	289086.6875
171.116699	428259.09375
173.132507	690526.125
175.111206	262975.0
175.148102	779882.875
177.127808	575499.1875
183.116302	264518.5
184.096207	171196.09375
185.132507	687848.8125
187.148102	756990.375
189.128204	181357.09375
189.163193	574688.375
196.124893	220811.0
197.132202	254622.703125
199.148605	512913.09375
201.163696	784181.3125
203.1436	523342.8125
203.179306	190399.59375
211.148407	703663.125
213.163803	491863.40625
215.179306	1164897.0
217.194305	275774.90625
224.127899	175312.09375
225.163895	374890.09375
227.180405	340900.09375
229.158997	595523.875
229.195694	320189.59375
231.175995	215475.296875
243.174606	205341.796875
243.211105	178446.796875
311.570312	176862.796875
318.204193	172482.703125
321.257111	449993.8125
339.268799	637548.8125
410.027893	292293.59375
410.085388	328238.40625
414.301788	1673692.0
456.689911	194238.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118612
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118612
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118612
SCANS=3521
153.225693	134730.703125
186.113907	154933.703125
199.239105	149871.59375
281.892609	200511.09375
339.269196	563358.8125
357.279388	2257513.0
385.590607	195965.40625
414.300598	61926240.0
415.304291	477410.3125
432.311096	72080464.0
433.313507	410260.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118614
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118614
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118614
SCANS=3522
128.255997	162435.296875
142.742096	150349.203125
190.335602	167461.09375
202.574097	173589.703125
339.268005	350729.8125
357.27951	2457825.0
414.301392	68930064.0
415.303802	484595.1875
432.312012	80973824.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118616
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118616
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118616
SCANS=3523
127.004204	157320.0
130.210907	168844.703125
161.634094	178573.796875
180.274307	174412.90625
339.270294	461994.59375
357.279297	3025489.0
414.300415	80196168.0
415.301208	467653.5
432.310791	92976016.0
433.313812	426809.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118618
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118618
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118618
SCANS=3524
123.340302	156720.59375
173.005096	263213.5
173.497803	424098.1875
206.215607	211913.0
249.032806	230425.09375
339.270111	299387.90625
357.28009	2171498.0
414.301605	65966160.0
415.305511	587096.625
432.312103	79180328.0
433.314789	383197.1875
446.888397	203347.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118620
PEPMASS=450.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycodeoxycholic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118620
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118620
SCANS=3525
123.787903	138216.09375
150.432907	141913.296875
173.498001	400989.59375
186.973495	248056.59375
201.073502	172245.796875
202.059799	290.709991
202.966003	195701.5
283.649689	190239.703125
286.841309	196988.5
304.587402	219548.0
339.269012	227777.796875
357.279999	1844041.0
414.301788	43628780.0
432.312408	51871232.0
433.310211	379987.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118622
PEPMASS=393.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxycholic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118622
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118622
SCANS=3526
82.069801	40383.128906
107.612701	39056.328125
158.072998	66529.820312
173.475906	161215.296875
176.043793	37356.828125
187.038605	150881.296875
191.069794	144627.296875
193.306503	42226.25
209.7099	39859.960938
237.090103	46686.621094
258.070587	49251.378906
262.098297	44104.019531
272.081909	51558.25
273.090302	60171.601562
275.071106	141404.90625
275.102295	46625.378906
276.0784	47077.851562
279.101288	41526.171875
287.066711	40626.960938
289.086609	62030.671875
290.096313	77413.53125
291.103607	87868.523438
293.081299	545627.1875
301.087311	97421.273438
302.095795	43290.769531
303.065704	1004942.0
303.104401	77379.632812
304.073303	108373.0
307.099091	59057.71875
315.104614	60080.378906
317.081787	108018.601562
318.089294	657570.375
319.096497	456260.0
329.083008	97412.140625
331.060699	108359.296875
332.069	126572.5
333.112793	1389670.0
334.117401	82390.34375
335.0914	131192.0
345.076691	44000.941406
346.082703	186921.40625
347.092102	1121319.0
348.095886	68213.0625
361.10791	791051.5
362.067108	46223.679688
362.115509	847007.8125
363.086395	170988.09375
365.139801	95456.828125
377.101013	46687.160156
378.110413	98386.3125
393.134094	5006047.0
394.137787	268209.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118624
PEPMASS=132.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Skatole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
INCHIAUX=ZFRKQXVRDFCRJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118624
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118624
SCANS=3527
50.006699	33791.429688
51.3027	35167.429688
60.722301	39075.339844
61.0588	37959.761719
62.819698	33866.730469
65.038399	92648.078125
68.779198	36194.109375
77.038696	51770.289062
79.053902	462983.09375
79.059402	55804.808594
89.0382	772630.875
90.045998	2465162.0
90.052902	235177.09375
91.053902	615322.625
91.467903	34616.339844
95.048798	512532.0
95.056198	45145.761719
103.053802	465867.5
105.044296	305844.8125
105.069504	2153174.0
105.0783	159711.703125
115.053902	422408.90625
116.048698	102620.601562
117.0569	21861810.0
117.0672	1428138.0
117.071503	738934.3125
126.266998	32240.720703
127.924599	32996.019531
130.064804	673556.375
131.071304	605078.3125
132.080399	26159320.0
132.092606	1404254.0
132.097794	884711.625
173.497498	88581.59375
175.529602	37602.089844
181.501694	45739.078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118626
PEPMASS=132.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Skatole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
INCHIAUX=ZFRKQXVRDFCRJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118626
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118626
SCANS=3528
62.3106	51404.671875
63.0229	51886.53125
63.724098	55146.96875
64.846703	61315.550781
65.038597	125006.898438
70.479103	49277.699219
71.408203	49762.980469
74.406303	48986.5
76.502502	50337.019531
79.054001	479965.3125
79.059502	110617.5
89.0383	699301.125
90.045998	2773895.0
90.053101	293704.1875
91.053902	578775.375
95.048798	607800.625
95.056198	115216.796875
103.053802	464098.6875
105.044296	300526.90625
105.069504	2123033.0
115.053902	494678.40625
115.063499	99961.6875
116.0494	126224.203125
117.056999	23033590.0
117.067299	1585072.0
117.071701	781099.125
130.065002	660001.3125
131.070602	647268.8125
132.080505	27419390.0
132.092697	1541757.0
132.098007	917458.6875
169.657303	48247.648438
173.496201	121740.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118628
PEPMASS=132.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Skatole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
INCHIAUX=ZFRKQXVRDFCRJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118628
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118628
SCANS=3529
56.370701	41825.789062
65.0383	136234.5
77.038498	57461.550781
79.053902	513257.5
79.059601	80701.132812
85.701698	46437.890625
89.0382	748003.3125
89.044998	96934.492188
90.046097	2487931.0
90.053101	242835.09375
91.053902	568804.875
91.060898	55695.890625
95.048798	627824.875
95.056198	55719.078125
103.053902	423592.90625
105.044403	328707.09375
105.069504	2243887.0
105.0784	186954.5
115.053902	470213.59375
116.050003	90251.289062
117.056999	23401280.0
117.0672	1595945.0
117.071701	769565.375
130.064896	784712.3125
131.069794	564934.375
132.080505	24527680.0
132.092697	1375309.0
132.098007	838139.375
134.059296	47129.96875
134.087494	43269.628906
138.468796	45543.851562
173.495895	113833.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118630
PEPMASS=132.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Skatole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
INCHIAUX=ZFRKQXVRDFCRJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118630
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118630
SCANS=3530
50.508999	63890.601562
51.022999	86953.703125
65.038696	150083.09375
65.042	70801.40625
76.433701	68752.046875
79.054001	496049.1875
89.0383	869689.3125
90.046097	2874183.0
90.053101	281662.40625
90.625999	62061.441406
91.054001	645856.8125
95.048897	625958.875
103.053902	501844.1875
105.044502	376535.90625
105.069603	2369166.0
105.0784	151883.796875
105.082603	85626.117188
115.054001	499745.0
116.050003	129920.101562
117.057098	25690720.0
117.067398	1736034.0
117.071701	832092.375
122.821098	60518.800781
130.065002	786400.8125
131.071106	675758.3125
132.080597	30116520.0
132.092804	1669282.0
132.098099	1013515.0
176.578903	59182.351562
183.739105	78153.75
194.332001	62622.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118632
PEPMASS=132.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Skatole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
INCHIAUX=ZFRKQXVRDFCRJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118632
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118632
SCANS=3531
51.023201	79261.546875
54.461899	44456.359375
65.038498	117564.5
77.038597	112470.398438
79.053902	526556.1875
89.0383	785368.5
89.045097	85216.367188
90.046097	2798861.0
90.053101	291011.8125
91.054001	489209.40625
95.048897	605206.6875
103.053902	532973.1875
105.044502	332244.59375
105.069603	1962752.0
105.078499	163770.203125
107.325302	46088.789062
108.056503	68962.226562
108.514397	48257.210938
115.054001	395233.3125
116.049599	188162.59375
117.056999	21910270.0
117.067299	1465081.0
117.071701	738939.1875
118.157997	50883.0
118.622597	50049.339844
130.064896	702967.8125
131.070602	535535.375
132.080597	27071490.0
132.092697	1515158.0
132.098007	945998.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118633
PEPMASS=132.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Skatole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
INCHIAUX=ZFRKQXVRDFCRJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118633
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118633
SCANS=3532
73.851997	19408.460938
76.490097	19671.269531
117.056999	113121.5
132.080795	116136.601562
139.316406	21084.419922
187.314896	18724.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118635
PEPMASS=132.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Skatole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
INCHIAUX=ZFRKQXVRDFCRJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118635
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118635
SCANS=3533
62.2771	21629.910156
65.178703	20443.099609
72.080902	22643.539062
117.0569	162010.203125
132.080597	175123.90625
147.569	19775.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118647
PEPMASS=240.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118647
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118647
SCANS=3540
55.017601	3122392.0
57.069599	20875750.0
57.073101	3685339.0
57.233799	332502.5
68.0495	709999.875
69.992897	337713.90625
77.038597	455900.90625
77.165703	402210.1875
77.778099	386597.5
78.1222	338995.0
79.053802	6841300.0
79.059402	754340.625
80.049004	3951353.0
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91.053802	14931730.0
91.060997	1451941.0
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94.064598	1344571.0
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103.053802	11142880.0
105.044296	2301568.0
105.057098	1401626.0
105.069801	539009.125
106.064697	3380445.0
107.048897	915346.625
117.0569	1185233.0
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118.726402	345251.8125
119.048798	1867496.0
120.080299	19931780.0
120.091103	1292149.0
121.064301	50543760.0
121.075203	3289980.0
121.079697	1606285.0
130.064697	33025810.0
130.076599	1944900.0
130.081894	1083809.0
131.048798	5637004.0
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133.051804	32938030.0
133.064194	1897014.0
133.069504	1037064.0
135.067505	1335928.0
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148.075302	302605888.0
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166.085999	95373808.0
166.103104	3780655.0
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172.462997	363027.8125
180.1017	546244.3125
204.138397	1605977.0
204.157196	430167.0
222.148605	106284200.0
222.187302	2706788.0
232.496597	373943.90625
240.159302	25004420.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118649
PEPMASS=240.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118649
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118649
SCANS=3541
51.610199	1074395.0
52.860699	1291083.0
55.0177	3147805.0
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79.053902	8478823.0
80.049004	5716500.0
81.033302	2961964.0
86.9394	1203284.0
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103.053902	11825260.0
105.044403	3181060.0
105.0578	1220705.0
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106.064598	3779045.0
117.057404	1813682.0
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120.080399	25906810.0
120.091103	1814161.0
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166.086105	121991200.0
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180.1026	1567339.0
204.138306	4022842.0
222.148804	143424896.0
222.187805	3736761.0
240.1595	30091090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118651
PEPMASS=240.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118651
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118651
SCANS=3542
53.925098	1434942.0
55.017899	3582441.0
57.069698	22396040.0
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103.054001	12924740.0
105.044899	3692886.0
106.065201	2823606.0
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117.057198	2550159.0
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121.064499	51396020.0
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148.0755	327618400.0
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166.086197	111728096.0
166.102798	4666543.0
173.475098	2430939.0
200.427795	1517532.0
204.138199	1608921.0
222.149002	123021000.0
240.159698	26233100.0
244.799896	1595058.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118652
PEPMASS=240.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118652
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118652
SCANS=3543
51.158199	988895.375
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166.086105	47729220.0
166.102905	2749297.0
216.668793	1149521.0
222.148895	62224072.0
240.159698	13764910.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118654
PEPMASS=240.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118654
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118654
SCANS=3544
55.017899	573192.625
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168.902496	613576.0
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182.297806	568188.1875
222.148895	27784610.0
240.159103	6438153.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118656
PEPMASS=240.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118656
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118656
SCANS=3545
70.065804	213781.40625
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103.055801	198564.203125
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132.058807	430381.90625
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204.138504	6663334.0
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223.119507	494711.8125
223.147903	241106.796875
240.159607	104419904.0
240.203094	2764206.0
241.162994	584566.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118658
PEPMASS=240.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118658
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118658
SCANS=3546
71.776001	3798572.0
90.146797	3023452.0
146.241898	3772299.0
148.075699	47284120.0
166.086105	154312496.0
166.102707	7174998.0
173.473801	5636762.0
204.138596	5712292.0
222.148804	2702756096.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118659
PEPMASS=240.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118659
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118659
SCANS=3547
91.902397	3918425.0
143.655594	3957274.0
148.0755	17974610.0
166.086304	76837120.0
211.894104	3816395.0
222.149002	1351294976.0
222.187607	33404400.0
224.167694	4240151.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118661
PEPMASS=240.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118661
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118661
SCANS=3548
81.241699	2310164.0
91.792702	1931922.0
96.811096	2066022.0
148.075897	9086060.0
166.085999	26619640.0
173.476196	4853209.0
222.148895	510790304.0
228.819397	2250367.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118662
PEPMASS=240.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118662
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118662
SCANS=3549
55.017601	7617949.0
55.860199	1653088.0
57.069599	48337112.0
71.6362	1556274.0
75.887001	1584474.0
79.053802	21294470.0
80.049004	10843080.0
81.032997	5852181.0
81.0382	1737691.0
91.053802	34193048.0
93.069504	26484570.0
94.064903	2220106.0
95.048698	9605298.0
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103.053802	22790780.0
105.044296	3498374.0
105.056999	1917573.0
106.064499	5633931.0
117.056999	2348791.0
118.064499	14321130.0
119.048897	3343377.0
120.080399	38037660.0
121.0644	87522496.0
125.944099	1694268.0
130.064804	56777140.0
131.048904	10218870.0
133.051804	57683232.0
135.067703	2052468.0
136.075104	5183484.0
146.060196	3049694.0
148.075302	504430112.0
149.078705	1682207.0
166.085999	91139400.0
222.148697	34602380.0
240.159393	3789976.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118664
PEPMASS=240.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118664
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118664
SCANS=3550
55.017601	7268147.0
57.069698	48397600.0
58.616199	1684377.0
68.042603	1730364.0
79.054001	15224520.0
80.049202	7547607.0
81.033096	4690380.0
91.053902	31092560.0
93.069603	19920470.0
94.064796	2173073.0
95.048798	8238966.0
103.047699	2071733.0
103.054001	25231650.0
105.044701	3617032.0
105.056999	4216164.0
106.064796	7140448.0
107.049004	1907613.0
117.057602	2806348.0
118.064697	12508640.0
119.048897	4083086.0
120.080597	32674360.0
121.064598	84427744.0
130.065002	61068540.0
131.048904	9772903.0
133.052002	57000560.0
136.0755	5396133.0
146.060394	3625014.0
147.067795	3045150.0
148.0755	517208992.0
166.086197	90124064.0
166.102493	2324925.0
181.079895	2236052.0
222.1492	35886440.0
240.159897	3911244.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118666
PEPMASS=240.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118666
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118666
SCANS=3551
50.1544	1619634.0
53.895401	1852253.0
55.017601	8187232.0
57.069599	50454620.0
68.861603	1652564.0
79.053902	17192790.0
80.049004	7394019.0
81.033203	4222104.0
87.039703	1578503.0
91.053902	30040380.0
92.802498	1921229.0
93.064697	1616772.0
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95.048798	8014470.0
103.053902	19931560.0
105.044601	4252695.0
105.056801	2810576.0
105.068901	1765549.0
106.064796	8398363.0
107.049103	2155766.0
118.064796	10831200.0
120.080498	37295860.0
121.064499	90546096.0
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131.048904	9447706.0
133.051895	52719152.0
136.075104	4991639.0
146.059097	3072690.0
147.9655	1755178.0
148.0755	637092672.0
166.086197	132130896.0
222.149002	53739688.0
222.173096	3511762.0
240.159103	4610728.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118667
PEPMASS=240.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118667
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118667
SCANS=3552
52.747898	2322036.0
53.526001	2078216.0
55.0177	9213713.0
57.069599	44038888.0
62.424	2347476.0
79.053802	17094310.0
80.049103	9855081.0
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91.053902	32152190.0
93.069504	25089390.0
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103.054001	19525220.0
105.0448	2310007.0
106.064796	7966267.0
113.273399	2086822.0
118.064796	12748910.0
119.049202	2996058.0
119.072601	2784400.0
120.080399	31762500.0
121.0644	80556600.0
130.064896	48494900.0
131.049103	7557172.0
133.052002	50512448.0
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146.059601	3411121.0
148.075394	429505504.0
166.086105	77898368.0
173.499298	4253806.0
204.139603	2471065.0
222.149002	30710010.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118669
PEPMASS=240.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118669
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118669
SCANS=3553
55.017799	3756436.0
55.282501	1883216.0
57.069698	34199672.0
58.725601	2293230.0
67.6371	1966073.0
68.791702	1858605.0
79.0541	8182867.0
80.049202	6472873.0
91.054001	17868690.0
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103.0541	9559969.0
104.494499	2068038.0
105.057503	2200295.0
106.064697	3561415.0
118.064796	7675405.0
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120.080498	23432040.0
121.064598	61096780.0
130.064896	38167260.0
131.049301	5487184.0
133.052002	38497032.0
140.601105	2304092.0
147.0672	2232628.0
148.0755	398128704.0
166.086105	67351696.0
173.517105	2263543.0
222.149094	26329330.0
240.158905	3152335.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118671
PEPMASS=240.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118671
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118671
SCANS=3554
93.168404	1376574.0
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166.086105	56945512.0
180.383408	1452968.0
183.930893	1958326.0
204.1362	1716683.0
222.148804	1130000000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118673
PEPMASS=240.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118673
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118673
SCANS=3555
81.363197	2171104.0
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166.086304	61250880.0
182.498398	1898104.0
204.139099	2584003.0
222.148895	1162953984.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118675
PEPMASS=240.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118675
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118675
SCANS=3556
73.992203	1925434.0
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148.075699	20513330.0
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156.879105	2050648.0
166.086197	69566032.0
204.138199	2449751.0
222.148697	1443207936.0
243.8022	1893496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118677
PEPMASS=240.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salbutamol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118677
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118677
SCANS=3557
107.934502	2112968.0
114.779198	2159520.0
128.355896	2155190.0
140.773102	2044192.0
148.075699	17856160.0
166.086197	59810128.0
173.518799	2593833.0
191.789795	2356180.0
204.137802	2515171.0
206.657501	2731357.0
222.148895	1172124032.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118679
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Cinchonidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c3ccnc4c3cccc4)O
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-KODHJQJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118679
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118679
SCANS=3558
52.4492	358984.40625
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55.0271	326009.1875
55.054001	4957586.0
55.057301	927943.3125
56.049301	1110342.0
58.065102	742915.625
65.0383	1812228.0
66.046402	461889.09375
67.041702	645566.3125
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68.049202	2030600.0
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69.057297	568563.125
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70.064903	1048424.0
76.930199	350517.5
79.053902	27264160.0
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80.049202	4619750.0
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93.057404	737991.125
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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SCANS=3570
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277.170105	16726980.0
295.180786	172092400.0
295.883698	2826700.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118701
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Cinchonidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-KODHJQJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118701
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118701
SCANS=3571
53.038399	6248937.0
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235.123306	6030507.0
277.170288	18710380.0
295.181213	139718592.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118703
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Cinchonidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c3ccnc4c3cccc4)O
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-KODHJQJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118703
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118703
SCANS=3572
78.499001	1843713.0
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104.163597	1808359.0
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194.096298	6341722.0
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196.112198	5998251.0
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202.058502	380.399994
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260.144196	5399140.0
275.15451	4085300.0
277.1698	331066592.0
295.180298	90307088.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118705
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Cinchonidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c3ccnc4c3cccc4)O
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-KODHJQJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118705
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118705
SCANS=3573
77.480797	1810170.0
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197.107498	10308720.0
204.078903	1891598.0
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295.180695	152630704.0
296.492004	1783502.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118707
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Cinchonidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c3ccnc4c3cccc4)O
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-KODHJQJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118707
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118707
SCANS=3574
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277.1698	389949312.0
295.180389	123603600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118709
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Cinchonidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c3ccnc4c3cccc4)O
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-KODHJQJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118709
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118709
SCANS=3575
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155.072693	3476686.0
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172.075897	5986785.0
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180.080994	12804620.0
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183.091904	6590747.0
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275.154388	3244532.0
277.170013	522857792.0
295.180511	181284000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118711
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-Cinchonidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c3ccnc4c3cccc4)O
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-KODHJQJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118711
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118711
SCANS=3576
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190.124298	2175787.0
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219.104004	3686429.0
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275.154694	2797882.0
277.170105	455427808.0
282.912109	1749596.0
295.180603	144811008.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118712
PEPMASS=817.584
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cholic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118712
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118712
SCANS=3577
55.054001	125373.398438
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279.212311	14078.679688
281.19281	23724.669922
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355.264099	13011380.0
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373.274811	10265720.0
374.278015	821405.375
391.285309	415730.40625
392.28891	39988.96875
412.891388	11059.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118714
PEPMASS=817.584
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cholic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118714
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118714
SCANS=3578
227.179001	13385.519531
229.159195	17401.380859
233.133102	13385.019531
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251.180099	84434.140625
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541.705383	23491.039062
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557.688171	27968.820312
557.821411	27925.089844
580.453613	51956.421875
770.639526	16526.519531
804.272888	13480.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118716
PEPMASS=817.583
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cholic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118716
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118716
SCANS=3579
319.240295	1619016.0
337.252289	1565555.0
344.291504	901820.125
355.264099	35717992.0
356.269012	1604010.0
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391.288086	1083045.0
499.661804	1215513.0
770.028015	1001604.0
781.562683	6024298.0
782.579712	1387482.0
799.574829	11225420.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118718
PEPMASS=581.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Naringin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118718
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118718
SCANS=3580
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111.0438	84646.90625
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361.674286	33019.0
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383.113586	280158.40625
399.107513	111862.296875
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417.118713	271439.0
419.134888	187739.59375
435.078186	29496.75
435.129486	362236.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118719
PEPMASS=581.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Naringin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118719
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118719
SCANS=3581
57.033298	247941.09375
58.133499	69509.890625
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67.017601	266925.1875
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75.044098	128686.101562
81.033699	72819.351562
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85.028099	2220085.0
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107.049202	143086.703125
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121.0644	282622.1875
123.044197	124262.296875
129.0186	77082.117188
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130.880096	61632.601562
132.325607	60613.238281
135.044098	80147.648438
147.0439	2787423.0
147.065308	618924.875
148.047195	76954.34375
153.018097	9185026.0
153.033203	441596.59375
153.039703	279660.59375
154.021805	123923.601562
165.018097	75795.8125
171.028793	4772941.0
171.046204	179908.90625
172.032501	93240.828125
177.018906	73906.882812
179.033707	222194.09375
183.028793	172987.796875
185.044296	438895.6875
189.055206	86203.4375
189.379303	59081.730469
191.035202	141382.90625
195.0289	1120423.0
219.0289	366122.5
245.045303	141432.703125
261.040009	146535.203125
263.055603	199569.5
273.076202	18103460.0
274.07959	594398.3125
279.051392	79371.34375
281.064789	125899.5
285.075714	261739.90625
297.076813	123124.898438
315.087189	445174.8125
339.087006	373715.8125
365.102112	90592.390625
381.098907	93023.390625
383.11319	318727.40625
399.106201	172619.90625
401.125214	169643.0
417.119995	311235.09375
419.135986	211045.09375
435.130188	395836.09375
553.149414	64730.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118720
PEPMASS=581.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Naringin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118720
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118720
SCANS=3582
54.4688	60413.859375
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60.745201	65751.632812
67.017601	226129.203125
68.915199	67178.5
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106.913696	67542.0625
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111.008102	71048.476562
111.044701	74415.84375
119.049004	384929.90625
121.028801	66678.5625
121.064201	130995.101562
123.044601	129452.296875
127.039299	122042.0
129.018799	94670.640625
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147.0439	2631427.0
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153.018097	8411915.0
153.033401	385229.6875
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154.022797	159606.296875
160.221802	74924.296875
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177.0186	143832.703125
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183.029999	157296.09375
185.044495	421878.40625
191.034897	109150.0
195.029007	978878.1875
219.029099	450887.40625
231.028305	107035.703125
245.044495	218749.796875
261.040405	126691.796875
263.055511	262978.90625
273.076294	17103000.0
274.07959	696088.625
281.067993	116535.898438
285.076508	202549.0
297.077515	112376.703125
315.087311	580136.375
339.086609	426954.0
351.087799	127988.796875
365.103485	105645.296875
383.113892	331520.3125
399.109497	102072.101562
401.122894	157866.703125
408.250397	88644.632812
417.118591	216575.5
419.133301	244825.796875
435.129211	412226.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118721
PEPMASS=581.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Naringin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118721
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118721
SCANS=3583
54.613602	50713.660156
57.033298	205454.40625
59.839802	54801.160156
67.017601	176763.40625
68.9972	68301.132812
69.033501	117159.296875
69.161903	48399.871094
71.048798	982942.3125
71.053703	100600.398438
75.044403	64774.171875
77.493401	56629.929688
80.443497	55310.980469
85.028099	1471989.0
85.0345	155206.203125
97.028297	83053.84375
103.989899	58343.410156
107.049301	132186.296875
111.044502	63872.871094
119.049004	171087.296875
121.028999	68649.070312
121.064301	188023.203125
123.0438	110534.601562
129.018204	69649.828125
129.054398	804865.6875
135.044907	70782.34375
143.969193	59547.410156
147.043793	1511560.0
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148.047195	63729.988281
153.018097	5040722.0
154.021896	126854.398438
165.018295	97508.34375
171.028702	2877006.0
171.046005	148935.703125
173.474396	265080.3125
174.093704	58082.980469
179.033493	196837.296875
185.044296	273731.40625
195.028595	572026.8125
219.028793	236382.203125
231.030396	84073.0625
231.065399	70881.59375
245.0466	114837.296875
261.040405	124787.296875
263.055511	171733.0
273.076111	10722390.0
274.079407	424286.59375
281.067505	65983.351562
285.076813	92049.882812
297.077301	102710.703125
298.997314	58769.78125
315.086487	327983.0
339.087585	281473.90625
381.098206	96130.203125
383.113098	199973.0
401.12561	101718.0
417.117706	176297.0
419.132599	99902.21875
435.129608	216817.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118722
PEPMASS=581.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Naringin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118722
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118722
SCANS=3584
57.033401	50042.210938
67.017799	46078.769531
69.0336	41051.628906
71.048897	387828.0
74.759804	37569.339844
83.049202	36126.230469
85.028099	584320.5
87.487503	31218.380859
107.048798	40213.109375
119.0494	82030.59375
121.064903	57602.828125
129.054306	229221.5
147.043793	563202.875
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153.018005	2005316.0
154.021896	56043.621094
171.028595	1088535.0
179.034805	68262.15625
185.045502	79384.867188
195.028793	275036.6875
219.030197	88109.101562
261.03949	40406.328125
263.054413	42514.390625
273.076111	4267977.0
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285.076202	41886.449219
297.07489	36709.179688
315.086395	141482.09375
339.088013	80853.171875
383.113708	72000.796875
401.124908	54887.679688
417.121796	64740.46875
419.136414	43802.378906
435.1297	84482.15625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118723
PEPMASS=581.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Naringin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118723
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118723
SCANS=3585
162.8862	21575.070312
165.022293	47279.011719
173.472198	50375.410156
179.033005	29566.570312
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219.029297	65726.609375
245.045105	61002.53125
263.055511	179629.40625
273.076202	18928490.0
273.111511	605738.625
273.127594	479125.1875
274.079498	660852.3125
281.066101	643853.875
285.076508	172152.703125
297.0755	366953.1875
299.076813	65436.128906
309.11911	152936.0
315.087006	3449671.0
316.090393	136091.703125
323.077301	37626.519531
339.086792	1508795.0
340.094788	42252.371094
351.088013	36037.140625
357.097412	58743.46875
363.086304	44481.679688
365.10321	212000.703125
369.0979	192064.296875
381.098114	471241.8125
383.1138	4138072.0
384.116791	137072.5
389.088287	36889.761719
399.108887	651512.625
400.113007	35673.949219
401.124207	5650187.0
402.127899	231043.296875
407.107086	109538.0
411.108704	32440.019531
413.123199	93454.179688
417.119385	6693707.0
418.122498	326198.1875
419.134796	19886260.0
420.138214	1161386.0
423.108002	68968.273438
425.11911	315837.0
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435.130096	10035360.0
436.133087	471231.3125
441.11911	133512.40625
443.134796	834320.125
449.123505	102892.398438
459.130188	1914468.0
460.133392	114254.601562
461.145386	1054989.0
462.146912	72890.539062
467.134491	172251.203125
477.140503	193230.59375
483.13089	165198.09375
491.132385	37112.769531
497.146301	209211.5
509.079315	34771.488281
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527.157104	1595388.0
528.15979	135818.296875
545.167725	1519462.0
545.522583	28147.150391
546.169128	130030.898438
563.177917	810345.8125
564.184204	62844.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118724
PEPMASS=581.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Naringin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118724
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118724
SCANS=3586
195.031601	321458.40625
273.076599	22466100.0
273.112396	767297.625
274.080109	778902.5
281.066986	461932.6875
309.120392	184949.296875
315.087402	3656135.0
316.094208	207478.0
339.087311	1371688.0
369.101105	237656.703125
381.099304	396698.1875
383.114288	3942908.0
384.117188	297192.40625
399.108307	608710.625
401.124695	6116920.0
402.133301	245817.5
408.80661	173731.296875
417.119904	7086653.0
418.126892	290368.0
419.135315	23907280.0
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429.120392	254166.09375
435.130707	12415780.0
436.133392	592433.625
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483.136902	275055.1875
497.14679	252616.09375
509.145996	404671.0
527.158081	2160508.0
545.16803	3038204.0
563.179077	2247456.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118725
PEPMASS=581.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Naringin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118725
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118725
SCANS=3587
164.343399	175518.59375
173.477097	395120.6875
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273.076385	12031840.0
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274.079712	390054.40625
281.068512	303362.3125
315.087189	2154635.0
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383.113892	1889045.0
399.110291	218634.296875
401.076996	201042.703125
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417.119507	4374072.0
418.128113	307095.90625
419.13501	13243840.0
420.138	481631.1875
435.130188	6454719.0
436.133087	405441.5
443.135101	526906.625
459.13089	1204170.0
461.144806	630043.5
509.146698	183756.203125
527.157715	983262.1875
545.169373	1220597.0
563.179626	715224.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118726
PEPMASS=581.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Naringin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118726
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118726
SCANS=3588
173.477402	221886.5
175.1492	86445.789062
195.030502	129435.796875
221.288498	100944.101562
245.700607	91783.523438
258.372711	97381.632812
263.522491	101113.898438
273.076294	3104814.0
306.085907	98490.648438
315.087006	575951.3125
339.088989	136299.203125
383.113586	523694.59375
401.123993	872789.125
417.119293	1012885.0
419.134796	3146302.0
435.130096	1674399.0
459.129913	342580.90625
461.143402	190453.203125
527.154724	266039.59375
545.169006	279233.5
563.182312	177719.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118727
PEPMASS=827.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Stevioside - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118727
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118727
SCANS=3589
70.3955	91225.773438
173.472702	293146.6875
258.220886	100555.398438
347.095398	290570.40625
383.610687	106609.703125
503.263214	176185.703125
665.315979	7614680.0
666.319824	932370.375
703.534973	106225.398438
827.368286	5067478.0
828.371277	709888.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118728
PEPMASS=827.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Stevioside - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118728
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118728
SCANS=3590
61.6059	92145.84375
80.479202	102757.398438
173.498306	485755.3125
207.293396	92007.367188
298.029388	94212.492188
310.62851	86128.953125
347.094696	240686.09375
459.621796	90642.171875
503.263214	160958.703125
665.316406	7853175.0
666.321228	831488.875
827.370117	4851747.0
828.372803	564091.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118729
PEPMASS=827.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Stevioside - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118729
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118729
SCANS=3591
51.3834	91121.578125
53.4585	89179.359375
66.322701	90120.71875
72.448097	91194.3125
78.722099	85491.0
80.728996	87344.5
99.997902	111287.296875
123.652802	86146.53125
173.473206	571543.1875
185.042206	121211.796875
266.931213	92374.578125
347.096588	264428.09375
503.26181	190700.40625
566.771179	107963.898438
665.316406	8655646.0
666.321228	984458.8125
765.568481	102718.101562
827.369995	5945347.0
828.370911	560792.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118730
PEPMASS=827.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Stevioside - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118730
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118730
SCANS=3592
51.6292	96810.53125
65.260902	96947.84375
65.4272	91030.15625
118.898598	93500.460938
126.9552	100523.5
137.327194	87084.203125
171.823303	104080.5
173.500198	376787.1875
220.656204	101787.898438
228.2892	98848.601562
324.786896	106838.0
347.09549	400945.0
503.264313	169551.796875
637.679871	109932.101562
665.316223	7630856.0
666.320129	924923.375
827.36853	4871243.0
827.55542	167760.0
828.375183	672124.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118731
PEPMASS=827.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Stevioside - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118731
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118731
SCANS=3593
51.1973	71238.296875
137.391907	67449.320312
141.741898	74971.992188
173.498993	243759.796875
175.123703	75575.53125
202.060303	272.049988
210.021301	68927.859375
250.077103	72167.820312
347.097107	292070.5
370.015411	79811.203125
375.718109	71288.601562
426.274994	67727.6875
503.263214	211139.796875
665.317505	6202420.0
666.321106	696727.875
827.371582	3899297.0
827.55188	158513.59375
828.373413	394041.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118732
PEPMASS=822.413
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Stevioside - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118732
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118732
SCANS=3594
241.070496	43521.308594
241.195999	12607.349609
247.0811	12949.400391
253.070999	27772.589844
255.211304	460270.8125
255.242798	17175.509766
256.215698	15645.129883
259.206787	34773.429688
265.196899	21841.210938
271.082001	242286.59375
273.221985	794632.5
274.225403	23904.220703
283.20639	194122.59375
289.092285	342109.59375
301.217102	910534.375
302.221313	19794.820312
307.102997	22611.429688
319.227997	13190910.0
320.230988	849734.625
325.113892	7090497.0
325.183411	175538.40625
326.117401	275928.5
337.238007	45959.28125
342.141205	162533.5
351.254395	75900.453125
435.915009	7840.939941
445.260406	26368.050781
451.145294	22572.900391
463.27121	163718.0
464.277496	17757.480469
481.281708	2681299.0
482.285187	289271.59375
487.167908	1614081.0
488.171387	114933.0
489.766388	12702.879883
498.309998	23082.140625
607.31311	23639.189453
625.325623	45963.289062
643.335327	3701556.0
644.339111	505267.0
805.388672	3658587.0
806.39209	353353.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118733
PEPMASS=822.413
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Stevioside - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118733
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118733
SCANS=3595
199.427002	7750.47998
241.071503	44739.738281
241.159897	8776.25
241.197998	16287.0
245.189102	17264.060547
253.072205	29836.880859
255.2117	556345.5
255.243103	21437.699219
256.216003	16404.070312
259.206787	41340.710938
265.196411	24151.300781
271.082306	286434.59375
273.222412	917299.125
273.258209	31811.109375
274.227692	15688.339844
283.206696	237954.90625
289.092896	403926.59375
290.094086	9982.969727
301.21759	1077782.0
301.259186	34017.460938
302.2211	31013.849609
307.102203	25439.060547
319.228485	15338280.0
320.231415	897731.375
325.11441	8257043.0
326.117706	317278.6875
337.239288	53363.171875
342.14151	282153.1875
351.2547	83841.726562
404.450897	9740.94043
427.253601	13468.950195
445.261993	31962.710938
451.149109	16953.410156
463.272003	170018.5
464.276093	15804.040039
481.282501	3118560.0
482.286011	300804.3125
487.16861	2008814.0
488.171997	123120.398438
498.309113	41666.179688
607.313293	20624.609375
625.32489	49093.460938
643.336304	4424094.0
644.340271	623426.8125
805.390015	3333571.0
806.393372	287795.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118734
PEPMASS=822.413
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Stevioside - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118734
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118734
SCANS=3596
241.070999	52823.160156
241.197693	12696.900391
245.155197	8848.419922
245.190399	16671.960938
247.082596	10548.679688
253.071899	40068.300781
255.211395	533111.125
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644.338928	563211.8125
787.380981	10733.410156
805.388916	3324266.0
806.39209	265827.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118735
PEPMASS=822.413
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Stevioside - 30.0 eV [M+NH3+H]+
PI=PI
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SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
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806.392517	336585.3125
806.571777	10604.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118736
PEPMASS=822.413
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118736
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118736
SCANS=3598
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806.391296	174826.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118737
PEPMASS=822.412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
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SPECTRUMID=CCMSLIB00006118737
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118737
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453.219208	11169.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118738
PEPMASS=822.412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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SPECTRUMID=CCMSLIB00006118738
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
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SPECTRUMID=CCMSLIB00006118739
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118739
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145.100906	183468.5
147.116592	349355.40625
149.095093	47966.980469
149.132294	192709.09375
151.112	44079.679688
153.127304	36548.5
157.100998	91846.546875
159.116501	204304.703125
161.132294	111697.101562
163.059906	1010637.0
163.111404	52866.121094
163.147995	45549.289062
165.127106	217005.5
171.116394	59620.28125
173.132294	144465.90625
175.147293	32425.919922
177.128098	71054.65625
180.085999	36999.660156
185.132599	76865.15625
191.142395	126572.296875
193.122192	82919.15625
199.147995	98366.851562
213.164093	62046.199219
215.179993	67606.382812
227.181	33661.621094
255.210693	404194.3125
273.221191	452138.90625
283.204803	79159.726562
301.216003	258041.796875
319.226196	1651293.0
325.11261	345391.5
360.251099	79942.726562
414.158386	39454.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118740
PEPMASS=822.412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Stevioside - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118740
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118740
SCANS=3602
53.038502	57688.460938
55.0177	91416.273438
57.033298	206605.296875
59.049	79150.546875
61.028198	289307.59375
67.053902	73097.429688
69.029602	36634.738281
69.033203	691138.6875
71.048897	75512.78125
73.028198	92549.796875
79.054001	46740.441406
81.033203	257833.796875
81.07	76942.5625
85.028198	4620382.0
87.043701	83263.59375
91.038803	202526.5
91.054001	47824.761719
93.069603	113314.898438
95.085197	203763.203125
97.028198	1148927.0
99.0438	237307.796875
103.039001	43315.160156
105.069397	117866.898438
105.796204	30341.169922
107.085403	152411.796875
109.028198	468585.8125
109.100998	276144.90625
119.085297	127130.203125
121.100998	386912.90625
123.080299	43354.839844
123.117104	86148.726562
125.096199	67360.773438
127.038803	1511960.0
131.085205	72719.90625
133.100998	148033.59375
135.116592	147900.296875
137.096497	34042.828125
139.111603	85651.65625
145.049301	2205879.0
145.100693	122630.296875
147.116898	207174.0
149.132706	111269.898438
159.116806	125841.5
161.132401	63415.898438
163.059998	645156.625
163.148407	44790.371094
165.127396	153613.0
171.115906	31843.640625
172.200607	30044.230469
173.131805	83180.03125
173.496399	112193.898438
177.127396	51449.109375
185.133606	41918.769531
191.142807	85811.117188
193.122192	35510.371094
199.148499	77853.03125
217.204697	35105.109375
241.449295	29092.529297
255.211197	255773.296875
273.221313	238403.203125
301.217102	118047.703125
319.22699	908816.625
325.113495	233911.0
414.107697	32237.679688
414.171997	40440.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118741
PEPMASS=822.412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Stevioside - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118741
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118741
SCANS=3603
51.276402	18486.230469
55.017799	27917.269531
57.033199	61791.699219
59.049198	32331.140625
61.028099	106301.101562
69.033203	212231.59375
71.048798	21372.130859
73.028	57180.480469
81.033203	80790.726562
81.069603	29809.390625
85.028099	1564764.0
87.044098	21372.810547
91.038902	53722.25
93.069603	35467.039062
95.084999	84143.65625
97.028099	435321.8125
99.0439	64395.390625
105.069199	27705.160156
107.085197	71196.460938
109.028198	175423.90625
109.100899	67043.992188
119.085403	40491.140625
121.063904	28304.439453
121.100998	145569.203125
123.116997	40027.820312
127.038803	479128.5
133.101196	63624.011719
135.117096	34081.878906
139.111893	28643.640625
145.049301	793744.1875
145.101105	48974.949219
147.116592	58603.269531
149.131805	25683.070312
159.116196	37785.898438
161.133698	29688.099609
163.059998	222174.09375
165.1259	40437.609375
173.519196	63336.269531
183.569504	18948.460938
191.144608	21144.240234
199.149094	32216.220703
255.210297	93589.726562
273.22171	98216.726562
289.092712	24811.460938
301.217102	51235.871094
319.226898	300615.3125
325.113892	66094.34375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118742
PEPMASS=822.412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Stevioside - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118742
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118742
SCANS=3604
210.121307	7877.100098
239.182907	8674.25
241.070694	52425.761719
241.1595	7725.830078
241.195007	19689.160156
245.156799	7746.27002
245.190598	18079.820312
247.080902	13056.879883
253.071198	34874.78125
255.2108	621856.625
259.169708	7162.529785
259.205292	50755.78125
261.184387	19569.830078
265.194794	25925.740234
271.081512	350353.0
273.221588	1030080.0
283.205811	260692.703125
289.092102	469112.3125
289.122314	8070.680176
301.216614	1146067.0
307.102509	28452.550781
319.227112	15352360.0
320.230499	151316.203125
325.113312	8807279.0
326.11731	66886.09375
337.23761	43055.78125
342.140106	76192.523438
360.253906	552899.625
361.256897	22380.240234
407.9198	11942.80957
407.979492	14842.669922
427.249207	11237.040039
445.259308	32694.240234
451.145203	19433.949219
463.270386	147200.0
481.280914	1958136.0
482.282806	27416.509766
487.167206	1344694.0
488.169891	13109.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118743
PEPMASS=822.412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Stevioside - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118743
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118743
SCANS=3605
227.602997	33383.878906
255.210907	242445.203125
271.081512	234871.5
273.22171	332418.3125
283.205505	96880.898438
289.092102	264053.6875
301.2164	432138.8125
319.226898	10119980.0
320.229187	51595.199219
325.11319	5189126.0
360.253601	543545.125
408.298798	34123.089844
408.358612	42146.660156
437.707092	37034.050781
463.268005	120294.101562
481.279907	2013209.0
487.166412	1061643.0
625.312622	45972.511719
643.332703	2263569.0
644.338379	60444.621094
805.384521	4622548.0
806.383606	60874.351562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118744
PEPMASS=113.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Potassium sorbate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C/C=C/C(=O)[O-].[K+]
INCHI=InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;
INCHIAUX=CHHHXKFHOYLYRE-STWYSWDKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118744
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118744
SCANS=3606
57.033501	78640.71875
67.053902	754465.125
67.058296	89609.367188
71.048798	758491.375
71.053802	95568.289062
85.064499	626713.875
85.070702	68731.429688
95.048798	16272670.0
95.056396	1493118.0
95.0597	603928.375
101.747704	35444.410156
129.622406	37179.851562
172.556107	44306.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118745
PEPMASS=113.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Potassium sorbate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C/C=C/C(=O)[O-].[K+]
INCHI=InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;
INCHIAUX=CHHHXKFHOYLYRE-STWYSWDKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118745
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118745
SCANS=3607
50.134201	31380.060547
59.7034	29016.519531
67.053902	529737.875
67.058296	67095.75
69.079803	36691.121094
71.048798	427284.1875
71.0858	30674.869141
79.165001	33758.460938
85.0644	374611.09375
95.048798	10601640.0
95.056396	961595.3125
95.059601	395926.3125
144.083298	30819.849609
160.161606	33637.558594
173.497192	77577.078125
195.167999	33819.011719
206.817505	35666.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118747
PEPMASS=113.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Potassium sorbate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C/C=C/C(=O)[O-].[K+]
INCHI=InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;
INCHIAUX=CHHHXKFHOYLYRE-STWYSWDKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118747
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118747
SCANS=3608
57.033501	26803.880859
63.5564	17985.550781
67.054001	362064.09375
67.058502	59188.839844
71.048897	328635.6875
71.053902	50101.75
78.4244	16135.830078
85.064499	288467.59375
85.070801	39639.230469
89.572899	19868.539062
95.041199	219487.09375
95.048897	7241163.0
95.056503	707870.3125
95.059799	268349.3125
133.216507	15850.879883
155.127808	20067.119141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118748
PEPMASS=459.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phloridzin - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118748
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118748
SCANS=3609
124.572502	7934.740234
140.2341	6150.410156
143.031494	23386.279297
154.731003	7367.669922
185.042007	1297008.0
185.062103	71556.117188
185.070999	41804.398438
190.979401	8354.389648
191.031693	33943.910156
221.041901	42726.109375
227.050507	9058.389648
255.064697	11796.0
269.065491	18117.789062
275.053009	39367.691406
279.063904	18346.050781
293.06369	180000.09375
297.074005	9170915.0
297.134186	226115.40625
298.078308	10174.639648
309.072906	21830.380859
311.074585	1448238.0
311.137909	37065.421875
315.085205	36291.359375
321.073608	9635.049805
322.748413	9044.849609
339.0849	202605.59375
351.087006	13567.490234
363.085297	25694.449219
369.095886	288025.09375
377.090515	10938.75
377.5914	64158.941406
378.095398	17131.789062
381.094604	16473.830078
393.097198	17922.810547
399.108307	18684.599609
405.0961	26694.710938
417.116608	25840.460938
423.106506	132413.40625
441.117401	480318.40625
459.127991	1657663.0
460.1315	4999571.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118750
PEPMASS=459.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phloridzin - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118750
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118750
SCANS=3610
138.207504	5989.049805
142.7491	7154.700195
143.031296	37096.871094
159.496399	7262.950195
180.538193	7464.899902
185.042099	1337377.0
185.062195	73654.65625
185.070908	39308.300781
191.031403	37830.5
221.042404	50391.839844
221.433899	7871.379883
236.733505	8359.959961
269.064514	13671.080078
275.053009	45550.859375
279.064392	26403.279297
293.064087	229306.703125
297.074188	9473749.0
297.134491	237139.296875
298.079895	10987.219727
309.073792	24271.669922
311.074707	1418457.0
311.137909	39327.878906
315.08551	40850.929688
321.073395	12901.709961
339.085114	212951.0
363.085693	25374.519531
369.095795	301423.1875
377.089386	12621.0
377.590698	51096.160156
378.093994	17051.169922
381.099091	10974.400391
399.111115	15904.839844
405.098907	16257.889648
417.118286	23124.339844
423.107086	181190.0
441.117798	508939.5
459.128296	1922539.0
460.131714	5181205.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118753
PEPMASS=459.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phloridzin - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118753
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118753
SCANS=3611
121.948097	5378.009766
143.031494	29861.539062
143.042603	7299.02002
144.496597	6698.22998
145.112198	6074.399902
167.031906	6392.109863
168.5009	8044.060059
170.414795	6554.52002
173.474197	14041.709961
184.559799	7825.640137
185.042007	974542.875
185.062195	51285.980469
185.071304	35117.230469
191.031601	30606.189453
221.042099	47101.621094
269.064514	11902.5
275.052307	24107.410156
275.084106	8713.459961
279.064514	13585.509766
293.063904	151251.40625
297.073914	7157288.0
309.075012	18285.949219
311.074402	1113214.0
315.085388	29350.269531
321.076599	11010.459961
339.084808	156370.5
363.083801	21802.169922
369.095703	243615.40625
377.591187	56883.621094
378.091705	22429.769531
381.0961	13410.44043
393.098907	19612.0
399.107086	10941.769531
405.098206	19397.0
417.116791	22253.679688
423.107391	127174.898438
441.11731	452697.59375
459.127808	333170.8125
459.243286	10656.570312
460.131287	3575670.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118755
PEPMASS=459.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phloridzin - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118755
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118755
SCANS=3612
128.315094	5569.509766
129.094803	5772.470215
136.901703	5918.450195
185.042007	345376.5
185.061798	16758.929688
186.045303	9310.450195
191.031494	12458.099609
221.042603	20685.919922
261.333801	7910.640137
275.054504	14142.169922
293.063385	71963.84375
297.074005	2473065.0
298.077209	129715.898438
309.075897	9127.30957
311.074493	395030.3125
312.077515	13748.429688
315.087585	9396.160156
339.085205	62291.101562
369.09549	81397.898438
417.109192	9948.269531
423.10611	41587.28125
441.117615	150032.59375
442.118195	9080.669922
459.127502	11037.120117
460.131592	23395.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118756
PEPMASS=459.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phloridzin - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118756
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118756
SCANS=3613
127.285202	5930.359863
146.397507	6857.450195
173.500107	11910.330078
185.041794	87647.820312
293.06311	11884.120117
297.073914	621305.0
298.077606	30509.009766
311.074402	104077.296875
339.085785	11402.179688
369.093811	14376.05957
423.110291	10373.719727
441.116699	27503.970703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118758
PEPMASS=437.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phloridzin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118758
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118758
SCANS=3614
70.472099	4530.529785
85.028297	21860.75
95.0495	3924.73999
97.028603	9086.150391
98.393303	3921.409912
106.6492	4199.180176
107.049103	460225.5
109.2985	3803.669922
122.532898	3491.98999
127.039001	12997.769531
145.048599	3890.51001
149.059799	21751.369141
151.039093	6658.720215
162.362503	3763.449951
163.038406	5996.029785
164.744995	3537.27002
169.049805	45079.609375
173.059494	4994.149902
193.048996	5385.350098
211.059906	4612.689941
268.959412	3204.090088
271.871887	3281.969971
275.092102	31540.210938
368.447388	4296.759766
415.659912	4295.899902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118759
PEPMASS=437.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phloridzin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118759
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118759
SCANS=3615
59.187199	4313.640137
66.684799	3260.629883
66.990997	3203.790039
85.028099	21918.410156
107.048798	337490.40625
112.679199	4328.419922
127.0382	7545.109863
149.059692	10763.469727
151.039001	5546.580078
169.049301	34628.851562
181.049393	4031.370117
211.059097	4175.740234
233.560394	3621.75
275.091492	20502.650391
282.0	3592.530029
381.127411	4347.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118761
PEPMASS=437.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phloridzin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118761
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118761
SCANS=3616
69.033203	5221.419922
85.028	23596.919922
107.048897	348608.40625
127.038696	10436.639648
133.031998	3448.52002
149.059494	18599.089844
151.039001	5154.660156
169.049301	41845.808594
181.048492	4003.320068
213.6931	3584.550049
235.060501	4180.620117
275.091888	28916.349609
415.654785	4132.700195
417.053009	4254.720215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118763
PEPMASS=437.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phloridzin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118763
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118763
SCANS=3617
78.726402	3540.159912
81.032799	3949.919922
85.028099	18312.419922
97.028503	7061.379883
97.330597	4003.409912
98.034698	3968.97998
107.048897	407124.40625
109.028397	3745.47998
127.038902	12141.200195
131.048706	4216.950195
149.059601	14626.540039
151.038895	7251.580078
169.0495	36107.070312
173.058395	6165.580078
235.060196	4538.790039
275.091492	28783.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118764
PEPMASS=437.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phloridzin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118764
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118764
SCANS=3618
53.880901	3360.26001
57.452202	3602.159912
61.028301	5947.910156
84.5158	3345.080078
85.028099	17712.410156
88.199501	3484.280029
97.028198	4266.640137
107.048897	376288.3125
127.038902	10224.830078
149.059494	20353.560547
151.039001	4702.069824
169.0495	36982.769531
173.059204	5940.569824
191.071198	3824.629883
209.847198	4216.620117
235.059006	4124.470215
275.091309	24164.130859
309.041504	3370.110107
344.92691	3849.699951
421.271301	4218.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118766
PEPMASS=836.663
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Erythrosin b - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118766
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118766
SCANS=3619
201.809799	88503.976562
256.783112	87555.953125
336.18811	122018.796875
406.376709	95112.15625
448.310394	110851.898438
502.255615	101879.398438
538.865479	181525.40625
582.856079	15481150.0
583.772095	127487.796875
583.859192	2151124.0
664.762512	688324.6875
681.765808	4071565.0
682.768311	493555.6875
709.761108	21355030.0
710.764221	2537570.0
724.747925	617383.3125
725.743713	92314.359375
791.313477	104223.101562
836.665588	164257904.0
837.669495	12770390.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118768
PEPMASS=836.663
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Erythrosin b - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118768
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118768
SCANS=3620
225.704895	143512.296875
265.214111	145506.40625
400.153198	148317.90625
538.871399	181152.0
582.855774	14051100.0
583.859009	2637876.0
664.763184	577694.1875
681.76593	3577752.0
682.768921	432932.1875
709.760803	20770070.0
710.764282	3107216.0
724.747681	530873.8125
836.665527	175367696.0
837.669617	12715370.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118770
PEPMASS=836.663
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Erythrosin b - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118770
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118770
SCANS=3621
262.21701	98287.671875
582.855225	11259540.0
583.859009	1645568.0
664.758789	398785.1875
681.644714	176981.796875
681.76532	2960649.0
682.766602	421022.3125
709.760315	15456720.0
710.763794	1955841.0
724.744995	444370.8125
836.664612	131800400.0
837.668701	8651630.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118772
PEPMASS=836.663
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Erythrosin b - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118772
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118772
SCANS=3622
368.128906	112162.5
448.468689	130558.296875
546.976624	115065.5
582.855713	9348220.0
583.773071	111542.898438
583.85907	1614681.0
621.172424	140229.40625
664.764221	402502.8125
681.766174	2299486.0
682.767822	361489.0
709.76062	12809580.0
710.647217	113230.703125
710.763916	1667936.0
724.748779	378859.3125
810.58551	117350.898438
836.665222	107180304.0
837.669128	7023737.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118774
PEPMASS=836.663
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Erythrosin b - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118774
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118774
SCANS=3623
205.3172	90239.546875
237.034103	91088.5625
582.855774	7340473.0
583.859009	1244413.0
664.765015	259284.296875
681.766296	2010568.0
682.771973	203520.703125
709.76062	10893510.0
710.763611	1711869.0
724.749817	253794.5
836.665222	92207328.0
837.669128	5903564.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118776
PEPMASS=836.661
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Erythrosin b - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118776
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118776
SCANS=3624
206.858902	5160.370117
217.909897	4520.669922
241.196594	5279.990234
246.156006	6006.490234
259.171509	5773.319824
273.054901	7473.25
313.21579	6238.310059
314.220886	5146.72998
319.242706	20269.490234
320.245911	35684.25
321.250305	14617.410156
329.045105	41558.03125
337.253815	37388.230469
338.256805	55388.800781
339.259796	27059.349609
355.263702	616652.625
356.267303	833176.125
357.270203	432637.59375
373.274414	1021629.0
374.277893	1524036.0
375.280914	780302.625
383.96521	50234.378906
391.285004	35401.890625
392.2883	68202.617188
393.290192	38382.378906
399.959991	6770.72998
409.868591	6810.22998
409.940094	10360.610352
426.321808	73140.71875
427.325592	118167.5
427.9534	19069.960938
428.328796	62204.199219
455.950195	14428.519531
509.862305	31546.980469
510.872009	13023.589844
526.864807	54421.691406
537.854126	8461.910156
538.864197	55452.46875
554.859009	33148.421875
564.840515	8614.55957
579.045715	7318.339844
582.854614	6680835.0
620.540527	5171.350098
636.763672	21020.900391
663.755981	29377.039062
664.761108	136066.59375
681.764526	959338.375
708.747925	10676.019531
709.759277	3120380.0
724.745789	17446.449219
765.549316	10128.049805
783.570129	55956.839844
801.580383	130880.703125
819.591125	154008.796875
836.663818	857002.875
837.658325	9322.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118778
PEPMASS=836.661
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Erythrosin b - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118778
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118778
SCANS=3625
53.0023	17221.75
55.054401	18396.630859
67.0177	17483.390625
67.054199	15298.919922
68.997002	8142.490234
69.069801	6443.870117
79.054199	19821.810547
81.069901	45119.199219
82.073502	10294.759766
83.085503	14356.25
85.065102	10249.450195
91.054398	21644.679688
93.07	27231.449219
94.073196	10484.709961
95.049103	5250.109863
95.085602	42986.320312
96.088997	12213.870117
97.064903	5424.029785
99.043999	10936.269531
101.059898	20417.919922
104.045403	4999.830078
105.033401	5306.160156
105.07	56242.519531
106.073502	14272.629883
107.0783	4628.950195
107.085602	40748.730469
108.089104	19212.039062
109.101501	20211.679688
110.105103	6678.680176
117.069901	7058.75
119.013	12341.330078
119.085701	59442.710938
120.089104	21435.859375
121.101196	30549.619141
122.104401	7032.060059
123.0812	5828.919922
123.116501	13830.330078
124.120499	6694.52002
131.085693	34441.511719
132.089294	7789.109863
133.101395	43925.101562
134.104797	19954.789062
135.080307	5705.430176
135.117004	24576.630859
136.120605	7520.430176
139.054306	14450.200195
143.085602	15656.519531
145.101395	65355.691406
146.104904	27549.119141
147.117096	44983.648438
148.120193	17020.980469
149.133194	6669.540039
151.112106	5396.850098
157.101593	25371.009766
158.105194	12324.900391
159.117203	56305.03125
160.120499	30651.720703
161.132797	26479.179688
162.135605	8017.830078
163.054504	15786.980469
163.111404	6524.950195
167.048996	7626.220215
169.064301	6938.430176
171.117294	15278.540039
172.121704	14581.099609
173.132507	23119.369141
174.136093	10489.009766
175.054703	19350.539062
175.148697	5891.370117
176.062393	26321.449219
176.153107	5442.180176
177.070297	33189.75
179.049393	7968.939941
183.117004	9584.860352
184.120697	8437.780273
185.132797	23280.330078
186.136398	12337.120117
187.054993	24342.179688
187.148102	10294.5
188.062393	64708.179688
188.152298	8093.450195
189.070206	1219760.0
191.049194	14556.259766
192.058502	5533.47998
193.065796	16284.179688
195.044907	7421.060059
199.054794	52101.980469
199.147995	31786.880859
200.151901	21225.960938
204.058594	6658.259766
205.065308	44746.640625
207.080505	12512.700195
209.132996	18929.0
210.1371	5185.97998
211.144897	5488.319824
212.152695	10247.259766
213.070496	8997.759766
213.164307	43030.75
214.167404	30563.189453
215.178497	5603.600098
216.057693	34558.660156
217.065399	450133.3125
219.080994	200024.90625
221.060806	7046.089844
223.039505	14680.459961
227.049698	85422.953125
227.143204	9933.330078
227.180206	16816.080078
228.057404	152319.796875
228.145905	7871.430176
228.183594	12494.730469
229.065399	670417.6875
231.044495	20219.009766
232.051193	6842.910156
233.060196	12413.05957
235.0392	6677.279785
235.076096	13757.080078
240.183304	6346.080078
244.052399	48396.71875
245.060303	306531.90625
245.1548	13449.780273
246.157898	7851.529785
247.168594	5372.459961
254.201004	5903.97998
255.045197	43515.480469
256.052612	293681.59375
257.060608	273003.8125
272.047485	16651.259766
273.055389	476309.1875
283.040894	24482.259766
284.047607	122378.898438
285.055389	191861.703125
287.034302	39930.859375
300.042999	8250.879883
301.05011	108618.398438
311.034485	38479.839844
327.029907	5910.140137
329.045288	637002.875
343.969208	11065.209961
354.962402	11540.299805
355.264191	53579.070312
356.267609	90762.40625
357.270813	33907.0
373.274994	32354.689453
374.278198	43848.109375
375.281586	26663.330078
382.955597	9961.120117
383.9664	17174.300781
427.326508	10213.469727
582.859314	6087.859863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118780
PEPMASS=836.661
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Erythrosin b - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118780
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118780
SCANS=3626
53.002201	18852.810547
55.0541	24212.400391
63.0229	7056.970215
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117.07	7448.209961
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416.178589	7459.379883
426.31781	7189.859863
427.320801	7436.279785
427.953308	11093.75
582.854309	10277.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118782
PEPMASS=147.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5,6-Dimethylbenzimidazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)nc[nH]2
INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118782
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118782
SCANS=3627
65.038696	6157907.0
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91.054001	50501328.0
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101.4048	3430030.0
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104.049103	52485480.0
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120.080597	149255504.0
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147.111893	116801104.0
151.701599	3390741.0
159.064804	3942086.0
177.103104	5374802.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118784
PEPMASS=147.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5,6-Dimethylbenzimidazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)nc[nH]2
INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118784
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118784
SCANS=3628
55.372398	4742678.0
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60.341099	5323818.0
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80.049202	15662490.0
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103.053802	26792390.0
104.049103	63690820.0
105.044403	56273840.0
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106.065002	35161180.0
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117.057404	8392556.0
118.064903	19627070.0
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145.075806	138917296.0
146.083801	46269672.0
147.091507	4343754240.0
147.105804	212052000.0
147.111893	135199296.0
151.5672	5790214.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118786
PEPMASS=147.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5,6-Dimethylbenzimidazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)nc[nH]2
INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118786
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118786
SCANS=3629
60.285198	5644189.0
66.154198	5807801.0
67.775803	5842034.0
71.945297	5851386.0
79.054001	22135740.0
80.049599	12547800.0
91.053902	53651540.0
92.049797	6900575.0
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93.069603	63874200.0
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96.044899	6375008.0
103.053902	23622100.0
104.049103	58872560.0
105.044403	51294460.0
105.057198	20956280.0
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117.057503	9530270.0
118.0653	13716620.0
120.080597	174681600.0
120.090897	9976176.0
123.778	5781440.0
130.065506	10554680.0
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145.075897	133720704.0
146.083694	48010000.0
147.091507	4149464064.0
147.105896	201916992.0
147.111893	133406400.0
159.065796	7591213.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118788
PEPMASS=147.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5,6-Dimethylbenzimidazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)nc[nH]2
INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118788
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118788
SCANS=3630
56.049599	5552607.0
77.039001	13461240.0
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78.442902	7018479.0
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91.054001	49013180.0
93.057297	6780357.0
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103.054001	24533200.0
104.049202	53150472.0
105.044502	49236340.0
105.057198	17821300.0
106.064903	30785230.0
118.065201	12947750.0
120.080498	162193296.0
120.090897	9415403.0
131.060196	646529984.0
131.072403	37704400.0
131.077194	19350650.0
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145.075897	128276000.0
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147.091507	4018064896.0
147.105896	201528496.0
147.111893	126608496.0
173.498001	13961550.0
174.437607	6725909.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118790
PEPMASS=147.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5,6-Dimethylbenzimidazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)nc[nH]2
INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118790
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118790
SCANS=3631
78.046898	6872105.0
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103.053902	24465590.0
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106.065002	29946780.0
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117.057198	7732374.0
118.064903	11576840.0
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120.080597	169871808.0
120.091103	8286099.0
131.060303	629447424.0
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147.105896	185353600.0
147.111893	120456704.0
166.996506	5068039.0
173.498795	9314930.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118792
PEPMASS=147.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5,6-Dimethylbenzimidazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)nc[nH]2
INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118792
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118792
SCANS=3632
64.927002	71018.453125
77.038399	48942.46875
79.053902	81888.03125
80.049301	38571.921875
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93.069504	185606.40625
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103.0541	62654.328125
104.049202	148260.796875
105.044403	123481.101562
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106.064903	137990.203125
118.065002	60055.109375
119.924698	20849.429688
120.080399	461989.3125
123.963699	35270.800781
131.060104	1598687.0
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145.075699	296070.8125
146.083603	99931.632812
146.857407	87715.460938
147.0914	9461243.0
147.319397	37277.339844
147.334503	71485.203125
180.297501	22000.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118794
PEPMASS=147.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5,6-Dimethylbenzimidazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)nc[nH]2
INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118794
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118794
SCANS=3633
64.927002	62918.921875
68.9925	15785.580078
77.0383	47249.210938
78.046204	18182.199219
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80.049103	49030.878906
80.120102	17116.439453
81.0569	21460.140625
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103.053902	53905.359375
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105.044197	92189.898438
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120.080498	458618.40625
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132.067902	1765855.0
144.220398	17453.220703
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146.856506	106195.398438
146.8685	21026.539062
147.0914	8220102.0
147.320297	33746.710938
147.334503	67652.546875
147.589905	18924.070312
162.016495	21948.789062
173.5009	23002.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118796
PEPMASS=147.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5,6-Dimethylbenzimidazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)nc[nH]2
INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118796
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118796
SCANS=3634
64.927101	37984.191406
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105.057198	63143.109375
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117.0569	28635.289062
118.065399	44447.699219
120.080498	516550.8125
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131.060196	1636692.0
131.261307	22213.330078
131.868805	21584.640625
132.067993	1696243.0
132.271896	30717.839844
145.075806	335098.6875
146.083496	88881.171875
146.858795	127417.5
147.091507	8622261.0
147.332794	117994.5
173.499802	26647.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118798
PEPMASS=147.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5,6-Dimethylbenzimidazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)nc[nH]2
INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118798
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118798
SCANS=3635
62.031898	17747.580078
62.866798	17754.839844
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104.0494	114855.101562
105.044502	109678.601562
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118.065102	38643.28125
120.080704	424427.40625
120.089203	22578.539062
123.963898	39226.578125
129.778503	18061.669922
130.064194	18414.160156
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145.075897	290750.3125
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146.854401	48091.441406
147.091599	8936860.0
147.321503	23483.890625
147.336594	54515.710938
164.730606	18695.050781
173.516205	20072.939453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118800
PEPMASS=147.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5,6-Dimethylbenzimidazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)nc[nH]2
INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118800
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118800
SCANS=3636
55.885399	16866.400391
56.140999	19936.710938
56.246899	16129.110352
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105.044502	108454.296875
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111.112801	18559.820312
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131.691895	23077.359375
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132.067993	1592139.0
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145.075806	280397.3125
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147.091507	8092119.0
147.331604	100283.296875
178.641205	17222.759766
206.253494	19275.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118802
PEPMASS=153.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-camphor - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CC[C@@H](C1(C)C)CC2=O
INCHI=InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
INCHIAUX=DSSYKIVIOFKYAU-XCBNKYQSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118802
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118802
SCANS=3637
53.038601	385316.5
55.017601	764869.3125
55.054001	1793443.0
56.206501	182870.0
57.033298	568598.3125
57.036201	269364.0
57.07	361405.5
59.048901	2475615.0
59.8634	191234.296875
65.038696	346999.09375
67.053902	3179681.0
67.058403	441104.6875
69.033203	3722041.0
69.037804	459941.09375
69.069603	7636797.0
69.074303	1135414.0
71.048798	604072.625
71.052803	230151.796875
79.054001	2652717.0
79.059601	332486.3125
81.069603	1651563.0
82.330803	210216.796875
83.049004	504838.1875
83.085297	791234.125
83.170097	191733.5
85.064903	328623.09375
91.054001	2943870.0
93.069603	5229749.0
93.076797	599560.875
95.048897	2143767.0
95.085197	6794834.0
95.092796	675071.3125
97.064499	24272990.0
97.072403	2261661.0
97.075897	705703.8125
105.044403	1365459.0
105.069603	965678.125
107.085297	6525777.0
107.094101	453759.0
109.064598	712850.6875
109.100899	7677652.0
109.1101	605442.125
111.080299	1369878.0
111.116898	380580.09375
112.298401	202031.203125
119.060997	261361.90625
119.085602	312531.09375
135.116592	9739146.0
153.127197	27196700.0
153.1427	1198781.0
153.149094	933753.8125
160.723801	203065.5
175.230698	202053.203125
175.248199	204746.296875
182.841293	247645.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118804
PEPMASS=153.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-camphor - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CC[C@@H](C1(C)C)CC2=O
INCHI=InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
INCHIAUX=DSSYKIVIOFKYAU-XCBNKYQSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118804
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118804
SCANS=3638
50.373501	178443.296875
51.0229	220915.09375
53.0387	261573.296875
53.2122	184691.5
55.0177	669856.8125
55.054001	2100847.0
55.057301	351709.5
57.033298	708762.125
57.069698	521052.8125
59.048901	2214213.0
59.052601	361737.59375
65.038498	393081.5
67.053902	3183358.0
67.058403	449677.8125
69.033203	4009526.0
69.037804	505820.59375
69.069603	8854132.0
69.074303	1170460.0
70.204803	161738.5
71.048798	727197.8125
77.038803	270289.1875
79.053902	2865170.0
79.059601	369820.0
81.003403	170339.296875
81.069603	2040026.0
81.075401	436534.1875
83.048897	713214.8125
83.085197	565021.8125
85.065002	216731.09375
88.952499	176825.796875
91.053902	2824669.0
91.060799	281991.0
93.069603	5369477.0
93.076797	499590.59375
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95.056198	286003.3125
95.085197	7507151.0
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97.064499	24579990.0
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97.075798	797330.3125
105.044403	1513751.0
105.069504	891098.3125
107.085297	6873628.0
107.094398	572997.0
109.065201	386409.90625
109.100899	7664600.0
109.110001	548828.375
110.072601	209359.296875
111.0802	1677115.0
111.116798	209217.0
119.060402	435102.40625
119.085297	304817.3125
123.666901	240295.0
135.116592	10496640.0
153.127197	29218890.0
153.142807	1250224.0
153.149002	854194.0
173.474899	185367.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118806
PEPMASS=153.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-camphor - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CC[C@@H](C1(C)C)CC2=O
INCHI=InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
INCHIAUX=DSSYKIVIOFKYAU-XCBNKYQSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118806
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118806
SCANS=3639
50.689301	174554.703125
53.038502	197784.703125
55.017601	645024.125
55.054001	1895422.0
55.057301	365569.09375
57.033298	759422.6875
57.036499	370632.8125
57.069698	560064.375
57.072701	234899.703125
59.048901	2264603.0
59.052601	313028.5
65.038803	457838.1875
67.054001	2615171.0
69.033203	3468633.0
69.037804	458092.0
69.069603	7766063.0
69.074402	1030659.0
71.049103	449914.8125
77.038803	208917.59375
79.053902	2886952.0
79.0597	320005.0
81.069603	1369175.0
82.625801	182663.5
83.049103	406000.40625
83.085297	424126.3125
85.064697	352898.90625
88.952904	220759.203125
91.054001	3105551.0
91.060799	344067.1875
93.069603	4645847.0
93.076797	402924.59375
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95.085197	6238005.0
97.064499	23141160.0
97.072403	1978326.0
97.075798	870726.3125
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105.044403	1308730.0
105.069603	1050224.0
107.085297	6447091.0
107.094002	440097.0
109.064598	567557.875
109.100899	7348858.0
109.1101	489873.40625
110.073097	218194.296875
111.0802	1409201.0
111.116699	333971.40625
119.060402	421644.40625
119.085701	346713.8125
130.243195	192162.796875
135.116592	10404150.0
143.370895	206317.09375
153.127197	27991480.0
153.142807	1152385.0
153.1492	871950.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118808
PEPMASS=153.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-camphor - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CC[C@@H](C1(C)C)CC2=O
INCHI=InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
INCHIAUX=DSSYKIVIOFKYAU-XCBNKYQSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118808
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118808
SCANS=3640
55.017899	466187.5
55.054001	1846770.0
55.0574	442477.90625
57.033298	762834.8125
57.036499	370639.40625
57.07	339812.1875
59.048901	2023674.0
60.111198	213397.09375
65.038597	433893.3125
67.053902	2531161.0
69.033203	3614039.0
69.037804	469612.5
69.069504	7599357.0
69.074303	1099193.0
69.076698	283065.3125
71.049103	594070.375
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71.374496	255691.203125
79.053902	2246466.0
79.8349	240813.203125
81.069603	1736402.0
83.048897	595693.3125
83.085602	445411.90625
87.667702	192679.90625
91.053902	2861359.0
93.069504	5201259.0
93.076698	448600.59375
95.048798	2299227.0
95.056198	457897.09375
95.085197	6878567.0
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97.0644	24233700.0
97.072304	2032706.0
97.075798	813643.625
105.044403	1540534.0
105.069504	904858.125
107.085197	6896940.0
107.093903	492669.09375
108.8853	217431.703125
109.064499	521268.09375
109.1008	8530985.0
111.080101	1281453.0
111.116402	387275.59375
112.303299	257015.90625
116.8125	255719.296875
117.7286	218929.09375
119.060303	448583.0
119.0858	249281.59375
120.166901	206841.5
120.957497	213717.5
135.116501	10445510.0
144.853104	249509.09375
153.127106	28821120.0
153.1427	1191385.0
153.149002	750910.875
153.277802	219082.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118810
PEPMASS=153.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-camphor - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CC[C@@H](C1(C)C)CC2=O
INCHI=InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
INCHIAUX=DSSYKIVIOFKYAU-XCBNKYQSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118810
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118810
SCANS=3641
55.017601	592424.375
55.054001	1849696.0
55.057301	511840.59375
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59.919899	223702.90625
67.053902	3050452.0
67.058403	481731.09375
69.033203	3149484.0
69.037903	348678.5
69.069603	6835967.0
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71.049202	404330.5
71.173302	206134.0
79.054001	2018889.0
81.069603	1963352.0
83.049103	569981.8125
83.085602	464521.3125
91.053902	2807578.0
93.069504	4234465.0
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95.085197	6443862.0
97.0644	22169490.0
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109.110001	507638.90625
111.080101	1377524.0
111.117599	251978.09375
119.059998	400999.0
135.116501	10076040.0
153.127106	29312970.0
153.1427	1315040.0
153.148895	850244.125
157.515396	251331.09375
170.823395	198637.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118812
PEPMASS=153.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-camphor - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CC[C@@H](C1(C)C)CC2=O
INCHI=InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
INCHIAUX=DSSYKIVIOFKYAU-XCBNKYQSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118812
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118812
SCANS=3642
57.033401	315893.8125
59.049099	368066.8125
69.07	330466.8125
79.054497	175092.703125
81.069504	1194648.0
83.049103	191168.90625
93.069504	2733471.0
94.491699	164450.203125
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107.085197	5872733.0
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107.152199	146426.5
109.1008	31210760.0
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111.0802	336453.0
111.116501	726570.375
125.132698	433063.0
129.354004	159246.40625
135.116501	48035700.0
135.129395	2646212.0
135.134506	1512805.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118814
PEPMASS=153.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-camphor - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CC[C@@H](C1(C)C)CC2=O
INCHI=InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
INCHIAUX=DSSYKIVIOFKYAU-XCBNKYQSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118814
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118814
SCANS=3643
57.033501	390507.1875
58.403301	182957.203125
59.0494	194674.203125
74.353401	176588.203125
81.069603	1206240.0
83.085503	178356.5
93.069504	2573523.0
94.026001	170551.703125
95.085197	19918410.0
95.092796	1835053.0
95.0961	648102.1875
97.0644	4054479.0
107.085197	5302466.0
107.094002	507662.3125
109.1008	28516830.0
109.1101	2307448.0
109.114304	870846.6875
111.080498	269538.6875
111.116501	641742.125
125.132004	350142.5
135.116501	42309160.0
135.129395	2376907.0
135.134506	1344664.0
136.421402	197243.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118815
PEPMASS=153.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-camphor - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CC[C@@H](C1(C)C)CC2=O
INCHI=InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
INCHIAUX=DSSYKIVIOFKYAU-XCBNKYQSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118815
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118815
SCANS=3644
57.033699	259912.796875
65.697304	171025.203125
68.006401	197623.203125
69.069901	262725.90625
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88.557503	170085.296875
93.069603	2825946.0
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95.085197	19682960.0
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107.085297	6010975.0
107.0942	476926.6875
109.100899	28386500.0
109.110199	2259526.0
109.114304	995856.6875
111.080399	298229.1875
111.116699	517702.1875
125.133301	380208.40625
135.116592	46017312.0
135.129501	2557772.0
135.134705	1581797.0
159.673706	182933.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118817
PEPMASS=153.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-camphor - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CC[C@@H](C1(C)C)CC2=O
INCHI=InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
INCHIAUX=DSSYKIVIOFKYAU-XCBNKYQSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118817
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118817
SCANS=3645
50.892601	142335.796875
59.049198	279702.09375
64.978302	158960.90625
73.064697	134928.40625
75.479797	139825.90625
79.0541	163779.296875
81.069603	690667.3125
83.084999	255078.09375
93.069504	2334901.0
93.342697	144754.40625
95.085098	15767470.0
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95.096298	669359.625
97.0644	2952190.0
107.085197	4784845.0
107.094101	312444.40625
109.1008	24146900.0
109.1101	1853589.0
109.114304	813053.625
111.080498	249587.703125
111.116302	597368.5
125.132103	403493.90625
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135.129395	2032677.0
135.134293	1135123.0
196.123993	146105.59375
197.151306	155022.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118818
PEPMASS=153.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-camphor - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CC[C@@H](C1(C)C)CC2=O
INCHI=InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
INCHIAUX=DSSYKIVIOFKYAU-XCBNKYQSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118818
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118818
SCANS=3646
52.886902	123602.796875
56.926899	110908.796875
58.738098	135982.90625
59.049198	196410.703125
68.560898	128682.796875
69.07	174041.0
81.069504	414357.0
89.343002	128714.5
90.289902	131910.09375
93.069603	1604338.0
94.763603	115344.203125
95.085197	10552360.0
95.092903	975326.5
97.064499	2019752.0
107.085297	2923884.0
107.094101	256056.0
109.100899	15575980.0
109.110199	1179049.0
109.114403	562384.625
111.080704	228745.203125
111.116798	352679.3125
125.132797	171152.59375
135.116592	25025380.0
135.129501	1403353.0
135.134506	788910.125
174.174393	164166.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118820
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118820
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118820
SCANS=3647
53.001999	151665.90625
53.013302	249317.0
53.016399	27285.589844
55.0177	83625.882812
55.0541	98038.65625
56.944302	41781.339844
57.0662	2775536.0
57.069698	81731056.0
57.073299	13791400.0
57.075001	3374706.0
57.196098	42383.980469
58.0284	55457.761719
69.069702	52609.339844
76.0336	491937.8125
76.039101	15169580.0
76.044502	1802808.0
76.047096	599011.8125
85.064598	1703404.0
85.071098	160174.09375
85.074097	54821.640625
86.096199	754139.0
86.102699	69039.171875
107.052101	25813.429688
108.051903	21191.589844
114.090797	71016.21875
114.099197	20647.099609
142.086197	328195.09375
148.039902	46583.03125
160.096802	1331453.0
160.112793	56723.839844
170.096603	34868.941406
171.151398	23209.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118822
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118822
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118822
SCANS=3648
53.0019	128475.796875
53.013199	326867.40625
53.0163	60855.398438
53.997398	43836.121094
55.017899	85035.21875
55.053902	152244.296875
56.944401	80828.9375
57.066101	4058274.0
57.069599	114398800.0
57.073101	19638310.0
57.074902	4554890.0
57.195702	61210.089844
58.0285	52071.578125
69.069801	96274.460938
76.033501	645124.0
76.038902	19918130.0
76.044403	2395063.0
76.046898	784657.375
85.0644	7979507.0
85.0709	821201.8125
85.0737	273123.09375
86.096001	873987.8125
86.102402	91422.109375
87.706596	43678.761719
91.237999	35291.730469
93.859001	39918.140625
94.010803	43000.308594
114.091103	210988.203125
142.0858	482737.1875
148.038895	80160.9375
149.073105	38395.109375
160.096603	1946172.0
165.147095	35101.898438
170.094894	42080.011719
200.667694	33311.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118823
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118823
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118823
SCANS=3649
53.001999	114601.601562
53.013199	313663.40625
53.016399	58017.558594
55.017799	86788.84375
55.0541	123841.796875
57.0662	3771373.0
57.069599	98713408.0
57.0732	17544380.0
57.075001	3674696.0
58.028702	49519.808594
65.961998	40671.640625
69.069901	89779.257812
76.033699	589228.0
76.039001	17679790.0
76.044502	2215826.0
76.047096	639512.5
85.057999	249564.90625
85.064499	8198132.0
85.070999	880540.1875
85.073799	277316.8125
86.0961	743274.3125
86.1026	94255.90625
114.091103	208128.796875
142.085907	390354.1875
148.039307	81389.976562
160.096695	1637754.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118825
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118825
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118825
SCANS=3650
57.069698	143151904.0
57.0732	24818570.0
57.075001	5732646.0
72.596497	713065.3125
76.039001	25761450.0
76.044502	3153307.0
85.064499	15956280.0
85.0709	1510633.0
86.096397	841060.6875
142.086502	1045572.0
159.219803	818051.0
160.096695	2290004.0
163.408707	797087.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118826
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118826
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118826
SCANS=3651
53.831001	434085.40625
57.0662	2996161.0
57.069698	78528704.0
57.0732	13429880.0
57.075001	3017447.0
61.4324	422656.59375
75.862099	442421.09375
76.039001	13417630.0
76.044502	1490215.0
85.064499	9181870.0
85.070801	648356.375
86.096497	758598.5
120.079201	450104.8125
160.096497	1542235.0
173.497498	930014.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118828
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118828
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118828
SCANS=3652
57.0662	382807.59375
57.069599	9440323.0
57.0732	1676420.0
57.075001	339647.8125
72.423203	25075.140625
75.846298	48767.410156
76.0336	1949366.0
76.038902	58058120.0
76.044403	7303399.0
76.046997	2140944.0
76.237198	30413.449219
80.151199	25651.609375
85.064499	2210768.0
85.0709	236080.703125
86.0961	1502152.0
86.102699	166314.40625
114.091003	707453.625
132.101501	59570.890625
142.085999	17285290.0
142.099792	906592.625
142.105392	530818.5
160.096603	14984430.0
160.112701	700138.3125
160.119598	471489.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118830
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118830
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118830
SCANS=3653
50.7118	784019.6875
51.763	781363.625
52.957699	747016.6875
57.069698	20436210.0
57.0732	3348481.0
71.053497	752859.5
71.260597	753498.875
74.438797	792985.6875
76.0336	3539453.0
76.039001	107893504.0
76.044502	13993410.0
76.047096	3923278.0
85.064598	3786170.0
86.096001	1157315.0
142.085999	32850630.0
144.541	834474.5
178.474792	997899.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118832
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118832
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118832
SCANS=3654
57.069698	5855777.0
57.073299	1009604.0
76.039001	34441960.0
76.044502	4579253.0
85.064598	1604214.0
86.316803	466104.5
104.539902	536743.8125
118.088997	473897.1875
121.818802	510403.40625
121.847603	488550.8125
142.086105	10691440.0
187.099899	502788.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118834
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118834
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118834
SCANS=3655
57.069698	1024559.0
61.598099	171513.703125
76.039001	5397224.0
76.044403	685027.125
85.064796	190257.5
86.095802	168471.296875
107.051903	202509.40625
112.158096	146382.203125
142.086105	1647178.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118836
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118836
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118836
SCANS=3656
53.013302	29317.599609
57.008202	25483.320312
57.013	93425.78125
57.015598	65472.539062
57.021801	18129.099609
57.069698	6631541.0
57.074902	160517.796875
57.122299	40229.550781
57.125301	30824.820312
57.128101	68418.6875
57.130501	40160.570312
76.039101	717450.8125
81.076202	13881.30957
85.064598	119164.203125
86.096497	30377.320312
126.971901	16511.710938
190.180099	15731.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118837
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118837
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118837
SCANS=3657
53.013401	28521.740234
53.233398	16461.689453
55.054199	17765.960938
57.009701	38499.640625
57.013302	134758.09375
57.069698	5905612.0
57.1241	43058.0
57.128101	125183.0
57.131001	23282.970703
65.144798	15811.169922
76.039101	680000.125
85.064499	91358.382812
86.096199	31309.089844
173.500793	18327.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118839
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118839
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118839
SCANS=3658
53.013302	18377.169922
55.053902	16931.419922
57.013599	168803.40625
57.0163	18244.880859
57.069698	6109738.0
57.124199	54195.328125
57.1278	128210.398438
75.952499	13991.769531
76.039101	758929.3125
80.337601	12721.610352
83.8106	13498.549805
85.064598	101534.5
86.096298	30458.890625
151.549805	12207.75
160.097	15722.780273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118841
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118841
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118841
SCANS=3659
50.7612	15589.0
53.013199	20381.759766
57.010799	19058.890625
57.069698	5411780.0
57.124001	19490.839844
57.1306	24444.240234
76.039001	668313.625
85.064598	56874.289062
86.096298	27322.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118843
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118843
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118843
SCANS=3660
57.0131	20427.0
57.069698	892316.625
57.1283	13220.950195
59.753502	9163.719727
65.007202	10092.330078
66.448601	9906.200195
74.1745	9547.580078
75.952301	68515.953125
76.039101	4479930.0
76.123497	25428.490234
76.128899	47655.761719
85.064598	114918.398438
86.096199	58856.558594
109.633499	9367.509766
114.091103	51718.789062
135.151703	9834.799805
141.864304	12651.650391
142.086105	834691.375
152.041199	10534.419922
155.235703	11028.360352
178.869202	10176.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118844
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118844
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118844
SCANS=3661
55.649502	13556.709961
57.069698	866931.625
58.677299	14707.0
65.871597	15817.259766
70.769402	15248.240234
75.242599	14109.330078
75.952599	76972.851562
76.039101	4321479.0
76.123703	28906.220703
76.128502	64669.351562
78.128998	18112.539062
83.665298	15522.290039
85.064598	104572.703125
86.0961	79023.40625
114.091202	50344.730469
117.916397	14805.919922
134.087799	15162.910156
142.085999	817318.1875
162.974594	15125.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118846
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118846
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118846
SCANS=3662
57.013599	27179.529297
57.069599	936577.625
57.1273	24929.970703
75.947998	33325.191406
75.953102	98174.453125
76.039001	4487244.0
76.122299	25142.269531
76.127998	93804.632812
76.132301	19705.029297
85.064499	105862.101562
86.096001	57042.679688
98.355904	15076.639648
114.091003	68646.132812
142.085907	898801.3125
191.362396	13853.44043
206.162201	13045.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118848
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118848
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118848
SCANS=3663
54.042599	14785.660156
57.069698	739462.875
57.125401	13626.339844
57.128201	17635.240234
58.403599	16943.210938
63.724899	13589.009766
75.951797	54984.789062
76.039101	3623212.0
76.129204	57550.488281
79.458801	14076.169922
85.064598	92925.09375
86.096298	39890.558594
114.091003	45791.230469
142.085999	726370.5
144.177704	16252.929688
201.384506	15764.19043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118849
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Methylbutyrylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118849
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118849
SCANS=3664
51.301399	11445.040039
57.014198	17032.169922
57.069698	515008.8125
57.126701	16724.369141
63.660999	9267.150391
64.199898	9454.830078
68.612297	11400.139648
75.954102	79559.203125
76.039001	2530506.0
76.1269	83611.453125
85.064598	69302.1875
86.096199	34839.101562
114.091003	38216.800781
134.378799	10082.610352
141.868607	14621.719727
142.085999	503344.8125
189.093002	9899.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118851
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzocaine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118851
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118851
SCANS=3665
51.0228	9103532.0
65.0383	114959904.0
65.042702	15869040.0
65.789803	2536356.0
67.054001	8714048.0
67.057701	3907985.0
77.038399	19862760.0
92.049103	211867696.0
92.056396	20035350.0
93.056999	60023400.0
93.064201	6294344.0
94.064796	569455488.0
94.072304	51273752.0
94.0755	18916930.0
95.048798	252434096.0
95.056396	22378410.0
95.059799	10598730.0
105.044403	158080992.0
110.0597	74260944.0
120.044098	820969792.0
120.055	58147180.0
122.095802	3373815.0
138.054794	1043414976.0
138.067902	52811020.0
138.073303	34027208.0
166.086197	149001504.0
166.102905	6029051.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118853
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzocaine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118853
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118853
SCANS=3666
51.0228	13902830.0
65.0383	148958800.0
65.042603	22754010.0
67.054001	10645390.0
68.6987	3630624.0
77.038399	29089890.0
79.5467	4166499.0
85.817703	3689852.0
92.049103	279606112.0
92.056503	28236730.0
93.056999	88750280.0
93.064201	7551010.0
94.064796	722703104.0
94.072304	67241760.0
94.0756	27386070.0
94.906303	4013955.0
95.048798	327281504.0
95.056396	29246570.0
95.0597	13795140.0
102.2696	4072440.0
105.044403	209073696.0
105.0532	15762080.0
109.052696	4141290.0
110.0597	93735848.0
120.044098	1081582976.0
120.054901	76323912.0
120.059303	27246940.0
122.096397	4440973.0
124.0756	4784987.0
138.054794	1175936000.0
138.067795	61820860.0
138.073303	40453192.0
166.086105	155885600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118855
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzocaine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118855
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118855
SCANS=3667
51.0228	15493850.0
59.167099	4567121.0
65.0383	146605104.0
65.042603	22316980.0
67.054398	8555951.0
77.0382	21592050.0
92.049103	271289696.0
92.056396	26125100.0
93.0569	95475560.0
94.064796	758115712.0
94.072304	73538248.0
94.0756	24922820.0
95.048798	345311904.0
95.056396	31693050.0
95.059998	8462909.0
102.571198	4563649.0
105.044296	213991808.0
105.053101	17170630.0
110.0597	103229200.0
116.236099	4897530.0
120.043999	1085641984.0
120.054901	78034288.0
120.059303	27545140.0
122.096001	5021748.0
129.793701	4734535.0
138.054703	1278555008.0
138.067902	68123880.0
138.073303	39789848.0
142.684692	4748174.0
166.086105	162789296.0
173.477707	7876439.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118857
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzocaine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118857
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118857
SCANS=3668
51.023102	9631286.0
51.025398	4746944.0
56.495098	4030095.0
59.0205	4391944.0
65.038399	129516200.0
65.042702	19100930.0
67.054298	8628988.0
68.545998	4012344.0
77.038399	18965700.0
90.878502	3950432.0
92.049301	230435696.0
92.056602	22912830.0
93.057098	83427080.0
94.065002	711615296.0
94.072403	64323340.0
94.075699	24623810.0
95.049004	299612800.0
95.056602	27019610.0
95.060097	10369570.0
102.984398	4755693.0
105.044502	196244304.0
106.963303	4846315.0
110.059898	84631760.0
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120.044197	1048241984.0
120.055099	70190416.0
120.059303	28299230.0
138.054993	1166169984.0
138.0681	58198340.0
138.073502	38297600.0
143.786606	5272207.0
166.086502	147231104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118859
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzocaine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118859
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118859
SCANS=3669
51.022999	8898723.0
65.0383	85291112.0
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67.054001	6714869.0
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105.044296	146773792.0
105.053101	13044460.0
110.059601	62335968.0
114.819199	4844552.0
120.043999	826368128.0
120.054802	61371440.0
120.059196	21540840.0
122.096001	4587537.0
138.054703	969424128.0
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138.073196	33174110.0
166.086105	151343200.0
166.102997	7347884.0
189.695404	4486728.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118861
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzocaine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118861
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118861
SCANS=3670
51.023499	307077.40625
51.465	301897.6875
58.191101	311027.3125
65.039101	820269.3125
77.039101	754651.125
82.480202	381653.09375
93.057999	862722.125
94.065002	22565160.0
94.072502	1913256.0
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120.044197	73576656.0
120.055	4702417.0
120.059402	2443576.0
122.096199	7293904.0
137.045395	381746.59375
137.583496	738178.8125
138.054901	1307677056.0
138.067993	70605904.0
138.073395	46097260.0
166.086502	29750200.0
166.103104	1286355.0
166.110794	991973.375
170.095703	486695.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118862
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzocaine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118862
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118862
SCANS=3671
57.489899	2246495.0
60.3601	2349071.0
64.366402	2394755.0
70.558502	2507679.0
80.306702	2676060.0
94.064903	44784360.0
94.071999	3890245.0
120.044098	179599696.0
120.055	12165330.0
122.0961	15755870.0
138.054794	3100837888.0
138.067902	172310896.0
138.073395	102977696.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118864
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzocaine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118864
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118864
SCANS=3672
62.3367	3737617.0
74.821098	3686627.0
85.109001	3657954.0
94.064903	45821808.0
120.044197	186156608.0
120.055099	12031320.0
122.096298	18909140.0
138.054901	3219912960.0
138.067993	182455808.0
138.073502	106189296.0
166.086807	4652051.0
195.609406	4258522.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118866
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzocaine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118866
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118866
SCANS=3673
62.244301	3951470.0
67.940903	4260049.0
94.064796	24750720.0
110.877502	3997612.0
120.044098	120027504.0
122.096901	6329851.0
138.054794	2289931008.0
138.067902	122658496.0
138.073395	77437952.0
158.174194	4923123.0
173.477097	5459877.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118868
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzocaine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118868
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118868
SCANS=3674
69.0737	2995651.0
94.064903	11443500.0
120.044098	52121880.0
122.096703	5945298.0
138.054794	988865472.0
138.067795	52596360.0
138.073303	35031920.0
184.044006	3102441.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118870
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzocaine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118870
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118870
SCANS=3675
50.015301	30117.769531
51.0229	393027.40625
51.025799	12798.30957
53.0023	6489.52002
53.013401	4517.299805
53.038601	32493.75
54.0341	4993.25
55.018002	7807.120117
59.5317	3493.75
63.023399	6757.720215
64.030701	4928.799805
64.968399	28366.179688
65.038498	5006773.0
65.111099	19073.859375
66.042702	4775.549805
66.046402	86975.132812
67.054199	365154.5
68.049599	4268.950195
74.015503	6625.240234
75.023003	397230.3125
76.031303	11698.450195
76.948303	14706.80957
77.038597	3006526.0
77.132103	11806.589844
78.033997	8419.69043
80.966599	3571.679932
89.0392	3915.370117
92.049599	481558.0
92.937599	12339.049805
93.033699	155488.796875
93.057404	2575579.0
93.180801	7364.399902
93.943298	24295.550781
94.065201	5510197.0
94.191597	15263.349609
94.9254	23947.640625
95.049103	6088974.0
95.177498	17014.310547
95.185204	4173.700195
96.044502	65907.679688
96.0522	6017.149902
97.053398	10968.969727
100.0765	7288.700195
103.017998	159951.703125
104.900803	5845.910156
105.044899	1658814.0
105.193199	6036.930176
106.042099	10701.419922
106.064903	5402.529785
110.060303	178405.5
111.036201	7526.240234
111.044296	146030.296875
116.049599	13186.5
118.065399	124362.296875
120.044701	794207.625
121.028702	492256.8125
121.039703	110863.601562
137.047806	26026.890625
137.613403	4184.009766
137.813293	4620.279785
137.838806	61066.269531
137.855606	5633.580078
138.055206	16414470.0
138.238297	6571.660156
138.2509	7861.569824
138.265503	12507.860352
138.280106	37550.519531
138.293198	7834.560059
138.498505	5681.919922
139.0392	49472.949219
149.035095	89211.46875
165.801102	21790.130859
166.086899	6515079.0
166.382401	9683.879883
202.079895	354.950012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118871
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzocaine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118871
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118871
SCANS=3676
50.015301	24709.230469
51.0229	449938.5
51.501598	7792.509766
53.0023	7315.879883
53.038502	41663.871094
53.040901	7482.640137
64.960899	11191.219727
64.964699	24887.210938
64.968803	43657.601562
64.9739	24332.570312
65.038399	6136455.0
65.105202	30297.289062
65.110397	30018.279297
65.113998	14912.259766
66.046303	92187.367188
67.041702	8194.69043
67.0541	425759.8125
68.0494	13431.959961
75.022797	501613.1875
76.030602	12426.990234
76.943497	11783.55957
76.9487	24093.429688
76.955498	12753.379883
77.038399	3151130.0
77.125504	13342.44043
77.131302	18531.949219
78.033699	17711.039062
92.0494	689759.875
92.930901	10096.849609
92.938202	17861.650391
92.947197	7562.700195
93.033501	201020.5
93.057198	3317724.0
93.172302	12007.290039
93.180099	14130.75
93.936699	23574.929688
93.944	41719.011719
93.953003	17938.580078
94.065002	7133512.0
94.181099	33313.390625
94.190002	34608.710938
94.196701	18294.470703
94.9188	21760.839844
94.926201	46320.25
94.934998	19168.349609
95.049004	7760179.0
95.167397	30799.349609
95.176201	38575.851562
95.182701	19591.550781
96.0392	8064.040039
96.044197	87674.570312
103.017899	215274.703125
104.893402	11854.160156
104.901398	22788.580078
104.912102	8507.75
105.044701	3203900.0
105.1819	9947.490234
105.192101	10551.769531
106.041801	27892.960938
106.064903	11054.209961
110.060097	261579.40625
111.044098	184453.796875
116.049301	17387.320312
118.065201	180023.703125
119.870201	7918.140137
120.044502	1207680.0
121.028503	583691.875
121.039597	179684.796875
133.075195	12640.530273
137.047607	42029.75
137.613907	9993.110352
137.791306	9061.099609
137.813705	19939.849609
137.826797	61582.300781
137.839996	106401.398438
137.8564	50604.960938
138.054993	22487590.0
138.196304	10483.400391
138.222702	11373.80957
138.248306	14890.040039
138.261993	82106.75
138.277603	80761.523438
138.290695	51232.921875
138.302094	14501.849609
138.497604	14316.650391
138.508408	17887.869141
139.039093	106831.101562
149.034805	271958.90625
165.786606	17559.740234
165.802704	34383.320312
165.824295	17010.550781
166.0867	8151692.0
166.361603	23163.289062
166.380493	27660.970703
166.396896	11874.200195
167.166	9367.480469
202.079407	641.609985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118873
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzocaine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118873
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118873
SCANS=3677
50.014999	28776.939453
51.022598	404405.8125
53.0382	27387.589844
58.191299	21379.310547
62.1306	20672.0
65.038101	5569106.0
65.044197	141967.796875
66.045898	75441.578125
67.053703	429501.59375
67.058403	33836.898438
69.996002	17531.710938
75.0224	479217.09375
77.038101	2825227.0
92.048897	648432.1875
93.032997	170551.59375
93.056801	3213392.0
94.064598	6841809.0
95.048599	7051612.0
96.044403	42852.429688
103.017303	222289.59375
105.044197	3303267.0
106.041496	21569.470703
110.059502	254097.09375
111.043602	173321.09375
118.064598	138411.59375
120.0439	1376946.0
121.027901	505548.09375
121.039001	176470.796875
127.7826	18852.650391
137.046295	28423.259766
137.603699	27102.869141
137.615097	19667.939453
137.832703	34887.898438
138.054398	25801850.0
138.496704	22837.039062
139.038101	103496.398438
149.034103	308646.0
166.0858	10149720.0
181.706497	17883.880859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118875
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzocaine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118875
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118875
SCANS=3678
51.022701	122784.898438
53.038399	11948.509766
61.938801	12433.320312
65.0382	1970353.0
66.046097	25152.029297
67.053802	130455.898438
70.649002	17986.330078
75.022499	146719.0
77.038101	900134.3125
83.120697	14562.469727
90.670097	13009.839844
92.049004	269987.6875
93.033096	56259.960938
93.056801	1118260.0
94.064598	2605854.0
95.048599	2546609.0
96.0438	32051.410156
103.017403	67707.3125
105.044296	1232783.0
108.194504	12109.610352
110.059502	119860.601562
111.043602	68678.90625
118.064796	73057.078125
120.0439	688230.125
121.028	163115.90625
121.039299	72164.40625
138.054504	9001047.0
139.038605	40513.628906
143.889603	14219.129883
149.034195	114951.398438
166.085999	3087511.0
171.355896	12801.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118876
PEPMASS=166.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Benzocaine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)c1ccc(cc1)N
INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118876
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118876
SCANS=3679
51.022701	49883.878906
58.2868	7674.100098
65.0383	705829.625
66.046303	10351.790039
67.053902	45506.589844
75.022598	61996.769531
77.0382	334969.40625
92.0438	10885.650391
92.049103	148050.09375
93.032997	24909.439453
93.0569	416548.8125
94.064796	1110324.0
95.048698	1003819.0
98.430603	7765.689941
103.017502	20076.199219
105.044403	475361.1875
108.740898	8467.700195
110.0597	54932.859375
111.043701	23127.689453
118.065201	15946.379883
120.044098	354786.1875
121.028099	62624.859375
121.039299	26374.849609
124.086601	32030.519531
134.8302	8670.700195
138.054703	3495331.0
139.0383	21266.160156
143.427994	8367.099609
149.034698	38816.539062
166.086197	1391164.0
172.253403	7724.779785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118878
PEPMASS=218.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Hydroxyhippuric acid - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NC(C(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118878
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118878
SCANS=3680
55.031601	97458.09375
63.458099	78103.40625
82.2556	82572.65625
95.049004	248777.0
95.282501	85630.59375
96.989403	1394912.0
105.033401	608046.8125
105.041298	135843.90625
105.044899	78343.773438
109.752098	86977.882812
144.041901	17353010.0
144.055893	847285.1875
144.0616	595457.875
156.042007	2587973.0
162.052902	317972.90625
173.494598	124644.898438
194.585205	89272.34375
200.031906	3650749.0
218.043198	295012.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118880
PEPMASS=218.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Hydroxyhippuric acid - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NC(C(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118880
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118880
SCANS=3681
95.0494	272153.0
96.989304	1476954.0
105.033096	539498.125
105.044601	220551.796875
121.405701	161144.40625
144.041794	19783350.0
144.055801	1004854.0
144.061707	624894.3125
156.041901	2630427.0
156.057098	221968.796875
162.052094	393879.6875
173.478607	319787.6875
181.995407	151734.796875
200.031799	3570747.0
202.401398	156659.703125
203.477798	153836.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118881
PEPMASS=218.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Hydroxyhippuric acid - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NC(C(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118881
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118881
SCANS=3682
54.968102	168622.703125
60.103699	168626.203125
77.0252	174358.0
80.684196	157603.90625
85.908096	185110.90625
86.595596	151837.203125
95.049202	179348.296875
96.989304	1295980.0
96.996803	290628.0
99.505402	182845.90625
105.033096	590995.1875
105.041	156028.796875
144.041794	19202320.0
144.055695	913838.3125
144.0616	704474.125
156.041794	2749332.0
200.031799	4052907.0
208.511002	185715.703125
218.044693	266905.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118883
PEPMASS=218.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Hydroxyhippuric acid - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NC(C(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118883
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118883
SCANS=3683
55.792301	188746.09375
64.25	185505.09375
74.388	182331.296875
96.989304	1039009.0
105.033096	466003.0
144.041794	14443700.0
144.055893	735118.125
156.041794	2104766.0
167.675003	176811.203125
172.949402	192650.796875
194.192307	183619.0
200.031906	2825437.0
218.043198	235939.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118885
PEPMASS=218.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=a-Hydroxyhippuric acid - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NC(C(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118885
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118885
SCANS=3684
53.931999	145119.59375
78.445999	149525.09375
96.989403	816352.125
105.033203	252613.296875
105.045502	158715.0
111.465103	156693.09375
144.041794	10357510.0
144.055603	586098.3125
149.060501	158900.90625
156.041794	1457825.0
168.449493	158108.90625
200.031799	2197450.0
218.043198	168709.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118887
PEPMASS=202.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118887
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118887
SCANS=3685
55.053501	1387914.0
57.0653	5618292.0
57.068699	151344304.0
57.0723	26922690.0
57.0741	6046962.0
59.048401	1171336.0
67.052902	7480329.0
76.032303	3884602.0
76.037804	122878896.0
76.043297	15703420.0
76.045898	5062768.0
78.540497	994014.125
109.099098	10530250.0
127.109398	60303540.0
127.120903	3775799.0
173.493607	2049405.0
184.128494	1393838.0
202.074493	3246.350098
202.140594	160498800.0
202.163803	5206476.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118889
PEPMASS=202.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118889
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118889
SCANS=3686
54.9487	998512.5
55.0536	1376414.0
57.068699	134857792.0
57.0723	22623320.0
57.074001	5222284.0
59.9659	1049748.0
67.052696	6868943.0
70.733398	1180737.0
76.032204	3643673.0
76.037697	119624200.0
76.043297	14499980.0
76.045898	4890449.0
80.891197	1378120.0
85.767899	997055.875
109.099098	12037990.0
112.736198	990070.1875
127.109398	59029620.0
127.120796	3103021.0
144.090698	1212200.0
173.494202	1860284.0
184.130203	1147898.0
195.262405	1311301.0
202.074402	3186.0
202.140503	146968400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118890
PEPMASS=202.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118890
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118890
SCANS=3687
52.615898	882099.875
55.053501	878224.875
57.068802	117060600.0
57.072399	20641760.0
57.0741	4747652.0
67.052902	5824567.0
76.032303	3232556.0
76.037804	100164896.0
76.043297	12978330.0
76.045998	3899120.0
81.068497	1211583.0
82.374298	787984.8125
99.359497	799917.875
109.099197	9263924.0
127.109497	55810820.0
127.120903	3229949.0
165.809296	841733.875
172.221695	867446.625
173.497803	1430216.0
202.074493	3225.179932
202.140701	94003504.0
202.163803	3021716.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118892
PEPMASS=202.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118892
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118892
SCANS=3688
55.053501	1231761.0
57.068802	88672224.0
57.0723	15598550.0
57.0741	3078105.0
65.522903	805216.1875
67.052803	5391024.0
76.037804	67817808.0
76.043297	8333101.0
76.045898	2471923.0
83.504402	812324.875
85.061699	840485.625
109.099098	5571976.0
123.153	845839.625
127.109497	36207392.0
127.120903	2080295.0
173.473206	1384311.0
202.074493	3445.77002
202.140594	64258072.0
202.164307	2176715.0
202.785507	862492.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118893
PEPMASS=202.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118893
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118893
SCANS=3689
57.069698	58564820.0
57.073299	9879447.0
57.075001	2240286.0
61.5023	598456.875
67.054001	2748901.0
73.384598	608335.1875
76.039101	52712752.0
76.044502	6378463.0
76.047096	2145237.0
78.579597	625361.3125
109.100899	4422310.0
127.111603	27130600.0
127.122902	1572141.0
148.472	549773.0
173.496094	1376786.0
174.953094	696035.375
184.134003	816782.875
189.343506	698863.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118895
PEPMASS=202.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118895
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118895
SCANS=3690
57.068901	1811092.0
59.235298	514144.6875
76.032402	4472862.0
76.037804	135893792.0
76.043297	17132610.0
76.045898	4839892.0
81.578903	484959.40625
96.5783	522172.0
98.482697	584015.8125
109.0998	827625.6875
127.109497	11368830.0
146.887207	571477.5
173.493698	895908.375
184.130203	21317740.0
202.074493	3331.149902
202.140594	68206120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118897
PEPMASS=202.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118897
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118897
SCANS=3691
55.0541	104000.601562
57.012699	122502.101562
57.069698	8992413.0
57.128399	79419.507812
60.719398	42800.710938
67.054001	432613.90625
68.048798	36895.769531
75.9515	46228.5
76.039101	4276367.0
90.4991	37764.761719
93.387299	43799.988281
99.4823	38111.5
109.100899	534801.625
116.617104	45508.160156
127.101196	47559.808594
127.111702	961469.625
205.7314	43674.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118899
PEPMASS=202.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118899
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118899
SCANS=3692
53.620998	54778.039062
55.054199	116025.898438
57.013302	266731.1875
57.069698	10220070.0
57.124699	99093.703125
57.127899	235933.59375
57.937	48511.179688
67.053902	544011.375
75.951897	105972.898438
76.039001	5353331.0
76.128403	100638.601562
81.069397	62976.589844
96.2183	46253.789062
109.100899	674744.625
123.102798	53979.03125
125.391502	55714.480469
127.111504	1201794.0
129.316696	50918.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118900
PEPMASS=202.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118900
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118900
SCANS=3693
55.054199	61687.269531
57.013302	246109.59375
57.069698	9923371.0
57.124401	81412.242188
57.127998	204398.296875
67.053902	504406.1875
75.952103	106008.898438
76.039001	4899123.0
76.122704	66481.0625
76.128403	107843.296875
83.085503	72337.679688
96.944199	46076.160156
109.100998	553969.625
121.740196	43073.03125
127.111504	1133299.0
128.159607	52235.550781
151.136093	46852.640625
188.402206	50201.578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118901
PEPMASS=202.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118901
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118901
SCANS=3694
55.054001	86975.0
57.0135	241565.40625
57.069698	9144635.0
57.127899	196057.0
67.054001	500382.59375
72.739899	43613.789062
75.952499	98688.210938
76.039101	4868961.0
76.128197	100441.296875
79.622398	48140.449219
81.069901	49020.25
81.5261	40083.648438
85.966904	51682.550781
106.098198	47735.589844
109.100899	517821.8125
127.111504	1106301.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118902
PEPMASS=202.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118902
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118902
SCANS=3695
57.0107	49547.160156
57.0135	194991.796875
57.069698	7422257.0
57.1278	162611.703125
60.956501	40642.171875
67.053902	402250.09375
75.952499	95950.53125
76.039001	3997296.0
76.128098	71516.609375
81.069397	40425.320312
81.719704	41956.519531
83.049004	43722.570312
109.100998	389674.09375
127.111504	783175.5
127.583702	37562.621094
136.706696	42572.839844
138.488098	40946.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118903
PEPMASS=202.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118903
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118903
SCANS=3696
57.069698	110165.296875
66.656601	23311.289062
75.9506	60245.960938
76.039001	8916955.0
76.129997	43705.449219
102.964104	22227.800781
109.100998	73478.15625
127.111504	481703.1875
149.802902	25541.880859
153.796799	23586.400391
156.138306	69755.328125
184.132996	630710.125
211.072601	25886.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118904
PEPMASS=202.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118904
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118904
SCANS=3697
50.9025	36383.589844
57.069801	112740.203125
75.952599	169340.5
76.039101	9293574.0
76.128502	141524.40625
76.584602	34669.421875
100.5242	33895.25
109.1008	63535.941406
118.878197	37936.359375
127.111397	494590.8125
156.138199	58533.71875
184.133194	666075.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118905
PEPMASS=202.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118905
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118905
SCANS=3698
57.069698	122336.101562
67.060402	41156.148438
67.358398	39820.210938
76.039101	7706846.0
109.100899	48233.980469
109.162598	45541.339844
127.111603	384574.3125
134.828903	40416.46875
156.137405	55525.929688
184.133194	482246.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118906
PEPMASS=202.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118906
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118906
SCANS=3699
50.195999	36096.839844
57.069698	80190.523438
62.975101	38434.75
70.5215	36915.871094
76.039001	4440957.0
87.677803	36352.46875
123.130203	43131.109375
127.111504	183651.59375
129.076599	37232.539062
153.071396	38662.378906
156.139496	44218.121094
156.523407	40332.25
184.133102	249870.09375
205.139099	42074.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118907
PEPMASS=202.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118907
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118907
SCANS=3700
57.069901	13018.209961
57.329399	8043.339844
74.881302	9359.839844
76.039101	694079.0
86.624199	8776.740234
117.189796	7253.330078
127.112	32653.490234
158.126999	8641.719727
184.132797	51687.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118908
PEPMASS=202.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118908
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118908
SCANS=3701
57.068901	1811092.0
59.235298	514144.6875
76.032402	4472862.0
76.037804	135893792.0
76.043297	17132610.0
76.045898	4839892.0
81.578903	484959.40625
96.5783	522172.0
98.482697	584015.8125
109.0998	827625.6875
127.109497	11368830.0
146.887207	571477.5
173.493698	895908.375
184.130203	21317740.0
202.074493	3331.149902
202.140594	68206120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118909
PEPMASS=202.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118909
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118909
SCANS=3702
51.484001	827774.125
53.013199	783188.125
57.068901	2308633.0
58.6437	839358.8125
67.053101	948325.3125
73.133797	999965.3125
76.032501	4803008.0
76.037804	146525408.0
76.043297	17909860.0
76.045898	5576345.0
104.8601	789881.125
109.0998	1664689.0
127.109596	13381170.0
153.428604	872103.125
172.983795	925447.1875
184.130295	22122200.0
202.074493	3657.590088
202.140701	109884600.0
202.1745	3156069.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118910
PEPMASS=202.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118910
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118910
SCANS=3703
52.294899	919207.625
57.069	2191479.0
67.263802	992472.8125
68.782799	1006965.0
72.260399	1163775.0
76.032303	4610979.0
76.037697	146872400.0
76.043198	17801010.0
76.045898	6153417.0
90.119301	1280890.0
99.647598	1246935.0
127.109497	13743150.0
133.477097	1151325.0
184.130096	23359660.0
202.074402	3085.189941
202.140396	137332400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118911
PEPMASS=202.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118911
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118911
SCANS=3704
57.069199	2056742.0
76.032501	3140977.0
76.037804	95272896.0
76.043297	12013020.0
127.109596	8053459.0
184.130295	14383030.0
202.074402	3530.939941
202.140594	82288416.0
202.163895	3003799.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118912
PEPMASS=202.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Capryloylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118912
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118912
SCANS=3705
55.761902	647785.375
57.069099	748734.375
76.037804	51162980.0
76.043404	6349441.0
86.401497	631829.375
95.393204	659181.375
110.996498	640351.0
112.0933	752054.875
127.109398	3945795.0
173.473297	1081201.0
184.130203	7934228.0
193.052994	763754.5
202.074493	3253.959961
202.140701	35683032.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118913
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118913
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118913
SCANS=3706
58.432899	1281826.0
65.038399	2219603.0
68.092201	1322899.0
76.0336	5647226.0
76.039001	180189696.0
76.044502	22272860.0
76.047096	6948531.0
77.038597	2810421.0
79.053902	40395888.0
79.059601	4514271.0
91.053902	110314600.0
91.060997	10790220.0
95.048897	20877680.0
95.056198	2071355.0
103.053902	35340560.0
103.0625	2791969.0
105.044403	11249020.0
105.069504	703773376.0
105.0784	56183760.0
105.082199	24408430.0
118.878502	1287708.0
133.064499	54533528.0
133.077194	4089128.0
162.092499	2379004.0
164.169296	1240002.0
166.216095	1157564.0
180.715805	1444954.0
190.087402	2057411.0
207.487106	1228421.0
208.097198	10734720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118914
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118914
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118914
SCANS=3707
51.937	1688946.0
53.156799	1727051.0
53.682499	1932420.0
65.038498	2117241.0
69.4617	1817800.0
72.567902	1895981.0
76.039001	204659600.0
76.044502	25028460.0
76.047096	7902163.0
77.038902	2229097.0
79.053902	39166540.0
79.059502	4884949.0
87.653603	1946865.0
91.053902	117555800.0
91.061096	11238250.0
94.501701	1820598.0
95.048798	16319150.0
95.947304	1924661.0
103.053802	38060940.0
105.044098	10793570.0
105.069504	789706880.0
105.0784	62205380.0
105.0821	26881820.0
107.941498	1808746.0
115.6343	1902996.0
125.185501	1895207.0
133.064499	64497448.0
162.091003	1763334.0
173.475601	3414316.0
190.087799	3550739.0
204.997101	2164980.0
208.096893	14028030.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118915
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118915
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118915
SCANS=3708
67.0438	1728020.0
76.039001	197703392.0
76.044502	24476130.0
76.047096	7839146.0
79.053902	32470440.0
79.059601	4003489.0
91.053902	98090160.0
91.061096	8685408.0
95.048798	15272180.0
103.053902	30953630.0
105.044296	11067700.0
105.069504	702461376.0
105.0784	57047220.0
105.082199	24193960.0
117.777901	1633071.0
120.158798	1735319.0
125.590698	1895162.0
131.981201	2153205.0
133.064499	55127288.0
141.376602	1927378.0
153.013504	1741567.0
178.046799	2037181.0
190.086807	2206104.0
190.148605	1908696.0
202.440399	1771638.0
208.096802	11715310.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118916
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118916
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118916
SCANS=3709
59.451302	1729502.0
65.038902	2385583.0
76.039001	120235000.0
76.044403	15453240.0
77.038803	1940084.0
79.053902	29904930.0
79.059502	2932057.0
91.053902	78067184.0
91.060997	7506198.0
91.748299	1595116.0
95.048798	14399270.0
99.187202	1778507.0
103.053802	30976520.0
105.044098	8776588.0
105.069504	531689888.0
105.0784	41354060.0
105.0821	18740820.0
133.064499	34927780.0
208.096497	5211300.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118917
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118917
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118917
SCANS=3710
51.479698	1129528.0
76.039001	88805168.0
76.044502	11954390.0
77.038803	1649844.0
79.054001	18650720.0
79.059601	2808882.0
80.786301	1165015.0
91.054001	46102480.0
91.061096	3933483.0
92.558899	1270350.0
95.048897	10365160.0
103.054001	17317780.0
105.044296	4804844.0
105.069603	326074688.0
105.078499	27372100.0
105.082199	10574380.0
131.492599	1295024.0
133.064606	24479270.0
173.474899	2159464.0
208.097	5420719.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118918
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118918
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118918
SCANS=3711
65.692299	43925.039062
75.688698	32765.849609
75.847397	35314.058594
76.0336	1976447.0
76.039001	58775840.0
76.044502	7500917.0
76.047096	2168903.0
77.038902	37792.878906
91.055099	411498.3125
103.054802	33891.089844
105.069603	15589010.0
105.078499	1224471.0
105.082199	542439.125
133.064606	19071630.0
133.077194	1082109.0
133.082199	619940.0
162.091293	3941676.0
162.115097	133123.5
165.090805	55053.289062
173.476593	84866.046875
176.041199	47495.25
180.101898	1439006.0
190.086197	38038660.0
190.107803	1249777.0
190.117004	1050226.0
194.117996	67599.570312
195.101105	35685.25
208.097	17556130.0
208.120895	561581.875
209.101395	90669.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118919
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118919
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118919
SCANS=3712
62.925701	831682.625
65.471397	846534.375
76.033699	7202092.0
76.039001	200144304.0
76.044502	28100080.0
76.047203	6968800.0
76.561501	874047.375
93.752701	1058533.0
105.069603	33115700.0
105.0784	2444778.0
107.450996	860287.625
112.3591	939590.6875
133.064606	42777392.0
133.077194	2091551.0
162.091293	9465074.0
164.252502	987642.875
180.102005	6196962.0
183.590805	1065860.0
190.086197	134225904.0
190.107697	5104458.0
190.116592	3355063.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118920
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118920
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118920
SCANS=3713
59.648499	2082082.0
64.319603	1875096.0
76.039001	161009504.0
76.044502	19909770.0
76.046997	5953740.0
80.873596	2146201.0
99.598503	1984961.0
102.555702	2001088.0
105.069504	28151190.0
111.441597	2148315.0
120.934601	2219819.0
125.636398	2113983.0
133.064499	40510980.0
162.091202	10089380.0
173.476395	3807620.0
180.101303	5900260.0
190.085999	120534096.0
212.520706	2020715.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118921
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118921
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118921
SCANS=3714
74.6828	1359588.0
76.039001	97531168.0
76.044502	12369000.0
85.2015	1408607.0
105.069504	17841990.0
121.7463	1560472.0
133.064499	22198960.0
162.091995	3423660.0
180.102402	3412969.0
190.086105	63009920.0
192.041901	1648442.0
202.100998	426.01001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118922
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118922
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118922
SCANS=3715
52.636398	717979.625
76.039001	25764990.0
76.044403	3381296.0
105.069504	4146913.0
133.064499	6535351.0
162.091293	1102239.0
169.512604	833363.3125
190.086105	18415320.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118923
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118923
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118923
SCANS=3716
60.124901	123652.398438
65.038498	127285.796875
65.4869	98436.59375
70.400597	109316.898438
75.952003	100875.203125
76.039001	9655854.0
76.128601	111029.796875
77.0382	165731.796875
79.053902	2715814.0
83.533401	89950.601562
90.939499	102949.5
91.053902	7221352.0
95.043503	103910.796875
95.048798	1370613.0
103.046898	155501.796875
103.053902	2446663.0
104.928299	444003.09375
105.044197	561020.8125
105.069603	41206768.0
105.216003	421177.6875
133.064407	1060089.0
146.096207	150622.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118924
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118924
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118924
SCANS=3717
70.929497	77716.203125
72.859001	93150.71875
75.951599	113603.203125
76.039101	8309073.0
77.0382	147926.90625
79.053902	2205359.0
88.618698	89958.40625
91.054001	5620429.0
91.171204	94379.609375
91.665802	78708.5625
95.043198	117663.703125
95.048897	979445.625
102.361603	78911.703125
103.0541	1721092.0
104.928101	455144.09375
105.044296	406817.40625
105.069702	33969392.0
105.207603	178815.40625
105.216103	314731.1875
133.064606	914152.875
146.095901	203556.796875
154.723099	95607.179688
191.673401	84272.351562
208.098007	94788.632812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118926
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118926
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118926
SCANS=3718
50.519699	69876.492188
51.637501	79623.59375
55.6315	68659.15625
59.248798	79951.0
60.257301	70704.632812
61.585999	68103.570312
76.039101	9429357.0
77.0383	215911.59375
79.054001	2202288.0
90.939598	95936.476562
91.054001	6128082.0
95.048897	1179483.0
103.0541	1877139.0
104.928497	386081.90625
105.069702	41756448.0
105.215302	186650.296875
133.064606	1059475.0
133.073898	92497.523438
146.0961	218248.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118927
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118927
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118927
SCANS=3719
51.198101	74572.40625
61.527599	81189.5
62.8629	70583.4375
68.469398	78924.4375
75.951897	138050.5
76.039001	7748940.0
76.128197	105962.0
77.038597	187949.5
79.0495	122390.703125
79.053902	2076668.0
85.728104	72333.671875
91.053902	5487921.0
91.171097	83578.640625
95.048698	1070594.0
103.054001	1782947.0
104.928398	566569.875
104.935303	77795.023438
104.945503	83475.421875
105.069603	33936728.0
105.206902	190988.90625
105.2155	357720.8125
133.064499	1025102.0
142.440598	74154.476562
146.095901	201331.40625
208.098495	81451.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118929
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118929
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118929
SCANS=3720
55.5994	75121.59375
60.5751	78675.1875
61.5592	69655.507812
63.5909	74593.84375
64.240898	79867.46875
71.891602	82101.703125
76.039101	8141867.0
77.0383	96859.242188
79.0494	108367.203125
79.054001	1624007.0
85.218697	90864.007812
91.054001	4517837.0
93.452202	81834.546875
95.048897	759331.375
102.061798	76274.148438
103.054001	1526483.0
104.927399	259274.203125
104.934303	122158.703125
105.069702	32440870.0
105.208397	213322.0
105.221497	105446.0
112.731499	77449.203125
133.064499	828203.8125
146.0961	175995.703125
160.533798	94790.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118931
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118931
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118931
SCANS=3721
52.310299	87632.4375
72.565201	90690.90625
73.0028	80094.21875
75.952301	233298.0
76.039001	15307740.0
76.1278	208208.90625
80.851501	89888.148438
105.069603	1982135.0
133.064499	2544108.0
161.1008	96836.710938
162.091095	499054.3125
177.794205	136424.0
180.101501	193775.703125
190.086304	4833723.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118933
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118933
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118933
SCANS=3722
54.106899	87014.609375
63.076698	94570.046875
65.060501	81000.851562
66.443901	92772.6875
69.772202	102142.601562
75.952904	293003.3125
76.039001	12440230.0
76.123199	130561.898438
76.127602	209926.0
105.069603	1743092.0
111.923897	98206.539062
133.064499	2025655.0
162.091003	466088.3125
173.498596	123885.5
180.101807	142577.59375
190.086197	4026731.0
190.629105	95187.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118934
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118934
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118934
SCANS=3723
52.231499	52774.511719
54.240002	54732.949219
63.4967	59079.449219
76.039101	10987750.0
92.484497	61617.390625
102.440002	56350.390625
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111.135803	54649.648438
133.064606	1498728.0
133.280594	56680.128906
162.091095	309032.1875
168.129395	53642.980469
180.101395	146918.296875
190.086105	3430834.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118936
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2976435 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118936
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118936
SCANS=3724
53.0868	48671.238281
59.8494	60731.421875
67.832397	49334.878906
72.846397	54484.871094
76.039101	3877933.0
76.528297	55797.699219
105.069603	553470.875
105.135002	49464.128906
107.591599	52294.78125
108.874496	59401.238281
133.064697	611512.375
162.091599	189532.90625
190.086197	1376642.0
202.111801	53502.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118937
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3ccccc3o2
INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118937
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118937
SCANS=3725
51.022701	18742310.0
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208.815399	9799171.0
218.309906	7747375.0
223.075394	4026185984.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118939
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3ccccc3o2
INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118939
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118939
SCANS=3726
51.0228	20269750.0
65.0383	88393848.0
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77.038498	22574180.0
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102.045998	8552053.0
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105.033501	31623040.0
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121.028099	246618000.0
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129.033203	183596704.0
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152.061905	71784656.0
165.069504	53371880.0
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178.077499	147937504.0
179.084793	11270720.0
222.069901	10247960.0
223.075394	3879447040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118940
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3ccccc3o2
INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118940
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118940
SCANS=3727
51.023102	16690160.0
65.0383	83032272.0
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103.053902	182720704.0
105.033897	19831260.0
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111.0438	60918700.0
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121.028198	224576192.0
121.0392	32752620.0
127.802696	8931843.0
129.033295	175431200.0
129.044907	12868640.0
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152.061905	63842720.0
153.069702	8699662.0
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176.062805	13391100.0
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186.319595	7565753.0
197.865097	8728353.0
223.0755	3532877056.0
223.114105	89340960.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118942
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3ccccc3o2
INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118942
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118942
SCANS=3728
51.023102	12473230.0
65.0383	86066432.0
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93.033203	35090600.0
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138.2612	7218340.0
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179.085495	9946102.0
201.263199	8979091.0
223.0755	3581552128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118944
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3ccccc3o2
INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118944
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118944
SCANS=3729
51.0229	12406650.0
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103.053902	138894400.0
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178.097	12248510.0
179.086594	9717253.0
223.0755	2861289984.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118946
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3ccccc3o2
INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118946
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118946
SCANS=3730
50.015099	824688.875
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93.033401	27552460.0
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102.046402	2442693.0
103.054199	84076496.0
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223.507004	1008624.0
223.525894	697354.125
223.539993	999995.375
223.986694	616164.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118948
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3ccccc3o2
INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118948
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118948
SCANS=3731
51.022701	23952860.0
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223.0755	768867904.0
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223.524704	4016669.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118949
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3ccccc3o2
INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118949
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118949
SCANS=3732
51.022701	16155040.0
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178.077606	40111448.0
216.733398	6299234.0
223.075302	575617728.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118951
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3ccccc3o2
INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118951
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118951
SCANS=3733
51.0228	6246967.0
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178.077606	20550430.0
216.911499	3553224.0
223.075302	307974112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118953
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3ccccc3o2
INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118953
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118953
SCANS=3734
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77.0383	4768506.0
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165.070007	4663294.0
167.0849	7742682.0
178.076996	13625080.0
223.075195	195283200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118955
PEPMASS=225.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sinapinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118955
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118955
SCANS=3735
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207.065002	46850800.0
207.088593	1679286.0
207.099304	1404658.0
208.068802	129305.0
225.074295	402280.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118956
PEPMASS=225.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sinapinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118956
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118956
SCANS=3736
50.8097	192169.703125
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207.065201	78108752.0
207.088699	2645957.0
207.099701	2407260.0
225.075195	765599.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118958
PEPMASS=225.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sinapinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118958
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118958
SCANS=3737
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207.099701	2278967.0
225.075897	363051.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118959
PEPMASS=225.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sinapinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118959
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118959
SCANS=3738
56.9198	269621.90625
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207.099503	1799114.0
225.075897	625548.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118961
PEPMASS=225.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sinapinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118961
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118961
SCANS=3739
56.666199	270046.8125
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225.074905	439270.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118963
PEPMASS=225.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sinapinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118963
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118963
SCANS=3740
57.526001	28515.720703
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65.039803	29872.210938
69.178596	30153.919922
76.031403	33254.738281
149.060196	27767.580078
171.217499	34697.371094
175.039093	155282.796875
181.0858	219765.90625
183.065094	774319.625
192.042404	121237.0
193.050003	133102.40625
207.065094	106603904.0
207.088806	4068736.0
207.099304	3149858.0
208.068405	143921.703125
210.048706	46741.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118965
PEPMASS=225.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sinapinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118965
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118965
SCANS=3741
62.264099	311466.90625
80.706299	246117.796875
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93.402901	251096.59375
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156.051193	250317.296875
183.064896	1106697.0
207.065201	141979104.0
207.088806	5076165.0
207.099503	4107243.0
208.068802	469285.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118967
PEPMASS=225.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sinapinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118967
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118967
SCANS=3742
70.090797	218837.296875
72.060799	226400.09375
80.692802	215893.0
96.460403	244216.5
183.065994	334432.6875
207.065399	70099984.0
207.088806	2687543.0
207.099701	1998072.0
208.120407	236209.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118969
PEPMASS=225.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sinapinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118969
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118969
SCANS=3743
56.559799	115202.703125
89.448303	132096.203125
163.635406	117085.0
183.065994	132175.796875
190.202393	114477.398438
207.065201	22319480.0
207.088806	783361.125
207.099106	630501.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118971
PEPMASS=254.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=triamterene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2c(=N)nc-3[nH]c(=N)[nH]c(c3n2)N
INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118971
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118971
SCANS=3744
55.028999	167854.796875
55.031399	90175.398438
61.346401	145074.09375
67.028999	271248.3125
77.038696	220025.703125
80.024002	246766.59375
82.039597	803469.5
89.039101	162656.0
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92.031197	311334.8125
95.048599	466248.09375
103.041901	182984.296875
104.049004	33997080.0
104.057701	2695108.0
104.061401	1134038.0
105.044098	380706.90625
105.051697	144512.796875
107.034698	702307.8125
114.034897	106553.0
116.049004	6062137.0
116.059097	418100.3125
117.057899	197541.796875
118.064697	91181.273438
122.060799	168755.59375
128.036896	138088.796875
129.044098	418025.5
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133.075607	118824.5
134.0457	1034704.0
134.059296	664243.625
141.044296	4924614.0
142.0522	1472906.0
143.059906	13776970.0
143.073807	754115.3125
143.079407	436400.59375
153.045105	219069.703125
156.054199	115489.101562
158.070999	574505.3125
159.056396	151463.203125
161.070404	940819.6875
166.039307	247729.296875
168.055298	21757830.0
168.073105	873667.125
168.080597	605486.3125
169.063507	231560.59375
170.071304	384576.8125
171.054993	155217.0
183.066193	3762735.0
184.073807	110884.796875
185.081894	3384833.0
185.101593	139079.0
186.065994	1089742.0
193.050705	1702435.0
195.066193	23881860.0
195.097794	672357.625
196.072296	148682.203125
210.077194	11640220.0
210.112595	318859.40625
211.083298	97645.726562
212.092804	10343430.0
213.076904	2212353.0
220.061707	3155121.0
227.103699	4288806.0
235.074005	177379.90625
236.081894	166806.40625
237.087997	105997800.0
237.130905	2637038.0
238.072403	728882.625
238.095093	170203.90625
239.090897	122719.898438
252.099304	708011.6875
253.107101	555377.375
254.1147	376823104.0
255.073807	138031.90625
255.098495	2377946.0
255.121994	187217.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118973
PEPMASS=254.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=triamterene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2c(=N)nc-3[nH]c(=N)[nH]c(c3n2)N
INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118973
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118973
SCANS=3745
55.029099	298238.90625
61.3465	167729.0
65.681	100728.5
67.028801	350280.1875
77.039001	254186.5
80.0243	226212.296875
82.039703	888240.5
82.045601	237140.40625
89.038803	325665.90625
92.024002	3892166.0
92.031197	333087.6875
95.048798	630232.375
103.041496	374976.0
104.049004	41494120.0
104.0578	3224270.0
104.061401	1424456.0
105.044502	333447.90625
107.034798	1013683.0
108.888	111588.5
116.049103	7497832.0
116.059097	477792.90625
117.057198	200328.0
122.0597	352548.09375
128.036407	135664.40625
129.044296	612634.375
131.060104	1307663.0
132.044495	150805.0
133.076401	228074.09375
134.045807	1314157.0
134.059494	1041995.0
141.044403	5980182.0
141.058105	324525.0
142.052307	1758631.0
143.059998	16572380.0
143.073898	828548.3125
143.079895	577731.375
153.044296	389287.40625
156.055603	149354.796875
158.071198	624158.0
159.055206	179016.90625
161.070602	1129078.0
166.039993	223290.796875
167.049393	112497.703125
168.055298	24678410.0
168.073196	932062.0
168.080704	702029.875
169.039093	111332.398438
169.063507	281288.59375
170.070801	404608.40625
171.054794	235490.5
183.066299	5171962.0
184.049805	131933.59375
184.073196	111214.703125
185.082108	4169426.0
185.102295	194458.09375
186.065903	1400455.0
193.050797	1997069.0
195.066299	27577960.0
195.088303	907977.625
195.097702	740269.875
210.077194	13188680.0
210.112701	336992.6875
211.085297	105622.898438
212.092896	10723800.0
213.076904	2465587.0
220.061905	3735575.0
227.103699	4288550.0
235.075195	161759.09375
236.084305	139764.5
237.088104	110032096.0
237.131104	2841808.0
238.072403	960027.625
238.096497	181525.0
239.092102	182540.703125
252.098602	692351.875
253.107101	405085.40625
254.114807	421023616.0
255.098694	2022018.0
255.301697	168324.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118975
PEPMASS=254.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=triamterene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2c(=N)nc-3[nH]c(=N)[nH]c(c3n2)N
INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118975
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118975
SCANS=3746
55.028999	213748.09375
58.958099	97717.15625
60.256001	106578.5
61.3465	163400.90625
63.583199	105038.601562
67.0289	313836.6875
77.038696	253537.203125
79.375	107478.703125
80.0243	256835.40625
82.039497	899142.0
89.038696	220242.5
92.023804	3632090.0
92.0308	292077.59375
95.0485	644716.625
103.041603	209678.5
104.048798	35853020.0
104.057503	2823120.0
104.061203	1195332.0
105.044197	345922.3125
107.034599	879186.375
116.048798	6533043.0
116.058899	457777.09375
116.234901	104838.0
117.0569	162824.0
122.059898	299740.40625
128.036804	151150.5
129.044098	354586.5
131.059906	1360517.0
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133.076096	147093.703125
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142.052002	1642660.0
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143.073593	825405.1875
143.079193	485565.09375
153.045105	241915.703125
156.054092	149769.796875
158.070404	598546.5
159.054993	179293.203125
161.070206	969613.125
166.039993	187693.09375
168.054993	23124580.0
168.080399	645604.0
169.063705	267455.0
170.071106	368402.59375
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183.065903	4446611.0
184.049896	164182.5
184.071106	160188.09375
185.081604	3654969.0
186.065399	1216071.0
193.050507	1719555.0
195.065903	25556460.0
195.097107	682785.8125
210.076797	11797810.0
212.092499	11313170.0
213.076599	2179511.0
220.061295	3337605.0
227.103302	4597994.0
235.074402	128997.601562
236.082794	173969.296875
237.087601	111184000.0
237.130707	2765590.0
238.071899	635933.8125
238.094696	258180.203125
239.091095	168945.796875
252.098907	864205.125
252.937805	256137.90625
253.106598	499309.0
254.114304	409040096.0
255.098206	2489379.0
255.299896	214572.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118977
PEPMASS=254.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=triamterene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2c(=N)nc-3[nH]c(=N)[nH]c(c3n2)N
INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118977
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118977
SCANS=3747
55.028999	267324.40625
56.1409	83082.34375
61.3465	106678.601562
65.013603	105332.796875
66.647202	95340.226562
67.028999	219377.796875
68.632401	88026.632812
77.039001	229585.5
80.023903	312334.59375
82.039597	794306.8125
89.038902	114434.898438
92.023903	2837848.0
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103.041901	177694.703125
104.049004	31277230.0
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105.044197	383106.5
106.065201	106998.601562
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116.049004	5372671.0
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122.060303	183824.59375
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210.077194	10014320.0
210.112793	267723.3125
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220.061707	2783827.0
227.103806	3495440.0
235.073807	212765.796875
237.087997	88902304.0
238.071899	643273.6875
238.095093	247087.796875
239.092194	105935.203125
252.099701	614439.125
252.936401	167678.59375
253.107498	319575.6875
254.1147	341212288.0
255.098801	1908579.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118978
PEPMASS=254.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=triamterene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2c(=N)nc-3[nH]c(=N)[nH]c(c3n2)N
INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118978
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118978
SCANS=3748
52.901901	1594540.0
55.933399	1455561.0
55.937	1591993.0
92.024002	4717632.0
104.049202	53620280.0
107.034897	1583461.0
116.049103	9077862.0
141.044403	8105286.0
142.052597	2796346.0
143.060104	21038470.0
161.070099	2481640.0
168.055496	30370080.0
183.066498	6505977.0
185.082108	4770112.0
193.051193	1884545.0
195.066498	36997520.0
210.077606	18685610.0
212.093094	14278630.0
213.078705	3251065.0
220.061905	5767123.0
227.104706	7527809.0
237.088394	157009104.0
242.033096	1720688.0
254.115097	688794304.0
255.099396	4805931.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118980
PEPMASS=254.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=triamterene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2c(=N)nc-3[nH]c(=N)[nH]c(c3n2)N
INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118980
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118980
SCANS=3749
65.767899	75705.523438
66.569298	70486.3125
77.039803	86313.15625
82.939903	76282.382812
90.319	84896.671875
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104.051399	258417.40625
117.059402	81831.09375
135.055206	134317.59375
142.056503	76408.3125
173.495102	164105.40625
195.066605	269338.40625
210.078293	274470.1875
212.092804	3390940.0
227.103607	1781408.0
235.075607	129458.703125
237.087997	49039020.0
237.131104	1243687.0
238.095505	171491.5
239.090393	145204.203125
252.099594	556766.375
253.107498	440786.3125
254.114594	491081408.0
255.098404	3011795.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118982
PEPMASS=254.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=triamterene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2c(=N)nc-3[nH]c(=N)[nH]c(c3n2)N
INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118982
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118982
SCANS=3750
67.0298	136746.0
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253.1073	548864.625
254.114395	583804416.0
255.098206	3815593.0
255.121796	230736.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118984
PEPMASS=254.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=triamterene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2c(=N)nc-3[nH]c(=N)[nH]c(c3n2)N
INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118984
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118984
SCANS=3751
104.051102	257222.5
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255.098801	2860312.0
255.123306	201126.0
255.302795	215475.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118985
PEPMASS=254.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=triamterene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2c(=N)nc-3[nH]c(=N)[nH]c(c3n2)N
INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118985
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118985
SCANS=3752
55.729599	743313.8125
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254.114899	106346000.0
254.631195	1003690.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118987
PEPMASS=254.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=triamterene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2c(=N)nc-3[nH]c(=N)[nH]c(c3n2)N
INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118987
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118987
SCANS=3753
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254.115005	111954496.0
254.659393	1205835.0
255.101196	1268916.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118989
PEPMASS=254.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=triamterene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2c(=N)nc-3[nH]c(=N)[nH]c(c3n2)N
INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118989
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118989
SCANS=3754
50.519798	921533.8125
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252.246307	1117037.0
254.115005	124308200.0
254.659607	1181561.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118991
PEPMASS=254.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=triamterene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2c(=N)nc-3[nH]c(=N)[nH]c(c3n2)N
INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118991
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118991
SCANS=3755
65.457397	838005.5
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255.099197	3255368.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118992
PEPMASS=313.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
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INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118992
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118992
SCANS=3756
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314.151886	16460770.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118994
PEPMASS=313.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
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INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006118994
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118994
SCANS=3757
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314.150909	21122700.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118996
PEPMASS=313.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
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INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118996
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118996
SCANS=3758
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006118998
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006118998
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006118998
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006119000
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MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006119000
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119000
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314.152588	11978370.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119002
PEPMASS=313.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119002
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119002
SCANS=3761
86.565002	2126215.0
104.122101	1946658.0
111.792	2146092.0
112.1231	2413406.0
114.755203	2207301.0
126.481697	3131145.0
128.121399	2080705.0
137.437302	2116273.0
152.189896	2465377.0
163.123199	2883362.0
202.057007	279.730011
213.049103	4067092.0
215.063705	7479535.0
229.078995	9332250.0
230.074707	216779904.0
239.063995	18013890.0
242.074493	12718460.0
254.074997	11481420.0
256.090607	2434744064.0
257.093994	3071118.0
282.106415	81356888.0
313.148712	89569184.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119004
PEPMASS=313.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119004
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119004
SCANS=3762
90.626503	5162373.0
185.928406	5250064.0
229.079697	7441434.0
230.074799	211829904.0
239.063599	18031580.0
242.075302	13974820.0
254.075699	19666380.0
256.090698	2462494976.0
257.093811	6250803.0
282.106506	86812544.0
313.14859	46516072.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119006
PEPMASS=313.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119006
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119006
SCANS=3763
99.058403	5358234.0
106.660896	5542421.0
111.878304	5975116.0
146.202698	5393861.0
173.496399	11793180.0
229.078796	7109937.0
230.074799	178721504.0
239.064301	11367630.0
242.074707	13165520.0
254.0746	12924160.0
256.090698	2107719040.0
257.096405	6949219.0
282.106293	76421160.0
313.148804	41540540.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119008
PEPMASS=313.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119008
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119008
SCANS=3764
86.453903	4187454.0
112.1315	3764103.0
141.311493	4375533.0
173.474899	14441560.0
192.685196	4398293.0
197.744202	4619895.0
225.047806	4965152.0
230.074799	110411296.0
239.064194	9082751.0
242.075195	9593445.0
254.075897	9768672.0
256.09079	1280115968.0
257.093109	6875942.0
282.106415	37242920.0
313.149109	26170610.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119009
PEPMASS=313.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119009
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119009
SCANS=3765
142.562195	2134462.0
144.357407	2184756.0
173.494095	5368263.0
200.748093	2326555.0
202.056595	261.859985
212.017303	2164747.0
230.074707	30785940.0
242.074997	3904862.0
254.074005	2764113.0
256.090515	396151712.0
257.092102	4633733.0
282.105988	13327050.0
313.14859	6556619.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119011
PEPMASS=313.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119011
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119011
SCANS=3766
50.785	2001764.0
51.106602	1981977.0
51.287998	1977157.0
58.064999	16214740.0
68.867104	2129119.0
82.064903	3056064.0
83.979698	3497860.0
84.080597	244958096.0
84.183899	2893624.0
85.075798	10854310.0
106.0653	3950402.0
114.445702	2045797.0
119.059799	2110525.0
132.069	2490059.0
133.076401	2839498.0
155.060898	2576154.0
169.075897	43535260.0
170.309494	2442616.0
173.016403	5540050.0
179.060303	10516090.0
180.067993	35141180.0
185.865707	2656038.0
186.037003	16168720.0
195.078995	8640557.0
198.024704	69530360.0
198.045807	4348559.0
212.039993	14392260.0
213.048096	56522592.0
213.439301	2115348.0
214.055496	2701911.0
222.1026	11249080.0
223.109802	5341604.0
224.116699	3765258.0
227.063095	2707287.0
230.074402	5948745.0
239.064896	3793976.0
241.065308	4024368.0
254.074707	2463533.0
256.090393	180069696.0
258.44519	2328927.0
273.981903	2167281.0
282.106506	14963750.0
313.14801	85978704.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119013
PEPMASS=313.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119013
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119013
SCANS=3767
56.0494	3201443.0
58.064899	8709732.0
64.322502	3580220.0
82.064903	4291173.0
83.9795	5169655.0
84.080399	197032992.0
85.075897	8791261.0
85.611603	3551192.0
98.921799	3221743.0
106.064796	3862061.0
121.359001	2962706.0
167.305405	3175972.0
169.075806	41497380.0
179.060394	7475311.0
180.067902	28788490.0
186.037201	14334910.0
195.080093	6991327.0
198.024597	72382864.0
209.472504	3534093.0
212.040405	10921560.0
213.048004	46464880.0
222.102493	12540890.0
223.110107	5689039.0
227.062607	7221740.0
230.0746	7761739.0
256.090393	151121504.0
282.105988	12446590.0
313.148499	79469600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119015
PEPMASS=313.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119015
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119015
SCANS=3768
54.587101	3301524.0
58.0648	11144650.0
65.676697	3699682.0
81.463898	3192291.0
84.080299	189524192.0
85.075897	9451381.0
88.376297	3551573.0
129.6548	3551242.0
169.0755	39767960.0
173.520294	3848587.0
179.060394	6100803.0
180.067596	25237060.0
186.036499	10115700.0
195.078293	6602827.0
195.386307	3259279.0
198.024307	60359280.0
212.039993	11980040.0
213.047897	39572960.0
222.102798	7477135.0
223.108902	4026417.0
228.0578	4049369.0
230.073898	5667533.0
256.09021	141694592.0
282.105286	11748320.0
313.14801	81041928.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119017
PEPMASS=313.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119017
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119017
SCANS=3769
58.064899	11268040.0
65.003998	3092606.0
74.522697	3310974.0
82.631104	2883423.0
84.080399	197580896.0
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133.076004	4253812.0
169.075806	37967320.0
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179.060104	8354668.0
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186.037003	13571980.0
195.0793	8025316.0
198.024704	58786128.0
212.040207	8041184.0
213.048203	48730280.0
222.103302	8207294.0
223.112198	3876820.0
227.063004	4754817.0
230.074707	6253779.0
239.066605	3263858.0
256.090607	153390400.0
282.10611	11686230.0
313.148804	76354152.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119019
PEPMASS=313.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119019
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119019
SCANS=3770
53.089699	3071053.0
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84.080299	169379504.0
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156.356003	2902832.0
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173.519104	3882700.0
179.059692	3695250.0
180.067902	23663660.0
186.037003	11164150.0
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198.024506	51652440.0
212.040497	9467343.0
213.047806	37859248.0
218.555206	3319006.0
222.102203	5798626.0
222.851593	2930682.0
223.110397	4199597.0
230.074493	3483014.0
256.090302	128302704.0
268.731903	3191678.0
282.106415	8901716.0
313.148407	69710816.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119021
PEPMASS=313.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119021
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119021
SCANS=3771
83.558098	4140195.0
96.168198	2675235.0
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121.133797	2610219.0
130.504395	2998261.0
133.141006	2980329.0
173.520096	3253139.0
215.0634	3539663.0
225.047806	3860533.0
229.078995	9185978.0
230.0746	155270896.0
239.064102	13210660.0
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255.532898	4222176.0
255.565094	32404280.0
256.09021	1762041984.0
256.602814	5099584.0
256.634613	33467820.0
257.093292	3468425.0
282.105804	63780700.0
313.147705	46043328.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119023
PEPMASS=313.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119023
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119023
SCANS=3772
102.4561	3594257.0
126.055199	3578354.0
229.078796	5337709.0
230.074707	136312400.0
239.064301	9842176.0
242.0746	7563407.0
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255.533295	7574170.0
255.566605	28249670.0
256.090302	1516931968.0
256.633209	28590130.0
282.10611	52963580.0
305.728088	4106764.0
313.14801	32222960.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119024
PEPMASS=313.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119024
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119024
SCANS=3773
114.200401	2813611.0
158.563705	3186048.0
213.046494	3949285.0
229.079697	6408334.0
230.0746	109486496.0
230.099899	6221103.0
239.063599	8323943.0
242.075195	6081220.0
249.578506	2997242.0
254.073395	5245924.0
255.567505	23193670.0
256.090088	1306182016.0
256.632812	23828160.0
257.095093	4235610.0
282.105499	45825912.0
313.147614	25843450.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119027
PEPMASS=313.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Olanzapine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119027
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119027
SCANS=3774
98.197701	2640591.0
98.3787	2734989.0
134.634796	2780112.0
140.120895	2678616.0
148.608002	3179410.0
152.980698	3037317.0
215.062607	4106450.0
225.048996	2919194.0
229.625198	2949589.0
230.074707	122286304.0
239.064301	7333965.0
242.074799	7362848.0
254.074493	9371713.0
255.533493	4222679.0
255.566498	25176400.0
256.09021	1356140032.0
256.601593	3403006.0
256.633514	24402210.0
282.07309	3426815.0
282.105988	46024040.0
313.147888	33274510.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119029
PEPMASS=123.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Acetylpyrazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1cnccn1
INCHI=InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
INCHIAUX=DBZAKQWXICEWNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119029
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119029
SCANS=3775
51.0229	1024023.0
52.018002	7042924.0
52.021099	1471718.0
53.0261	874102.3125
54.0336	44017580.0
54.0369	7881188.0
68.049103	2094900.0
78.0336	3247011.0
79.028603	681724.625
80.036697	3105304.0
81.038498	9294904.0
81.044403	284872384.0
81.0504	31673230.0
81.053101	10737150.0
95.059998	30529730.0
95.067703	2521394.0
95.071404	909460.875
97.039299	12694670.0
97.046997	1038625.0
105.044403	31886390.0
105.0532	2576795.0
123.055	509988416.0
123.0662	30987610.0
123.070602	16493870.0
151.768997	607918.1875
165.499207	718412.6875
205.940308	583095.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119030
PEPMASS=123.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Acetylpyrazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1cnccn1
INCHI=InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
INCHIAUX=DBZAKQWXICEWNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119030
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119030
SCANS=3776
51.746601	1194184.0
52.018002	7382537.0
53.026001	1875906.0
54.0336	47043352.0
54.0369	8282750.0
60.882	1476814.0
68.0494	2739133.0
78.033501	4408329.0
80.036903	3064684.0
81.038399	10368190.0
81.044403	338832096.0
81.0504	36414888.0
81.053101	13487190.0
95.060097	35682280.0
95.067703	3444298.0
97.039398	12241510.0
105.044403	36806380.0
123.055	552973504.0
123.0662	31877880.0
123.070602	18186850.0
136.726196	1244928.0
140.362595	1395904.0
169.212097	1412504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119032
PEPMASS=123.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Acetylpyrazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1cnccn1
INCHI=InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
INCHIAUX=DBZAKQWXICEWNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119032
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119032
SCANS=3777
51.032501	990479.875
52.018002	8691208.0
53.026199	1257923.0
54.0336	49742328.0
54.0369	9229723.0
62.1689	1117614.0
68.0495	1734228.0
78.0336	3165174.0
80.036598	3545243.0
81.038399	8185230.0
81.044403	259768496.0
81.0504	28768160.0
81.053101	10527010.0
95.059998	25562150.0
95.067299	2236262.0
97.0392	12608800.0
105.044296	29490370.0
112.973602	1173392.0
123.054901	448364704.0
123.0662	26374200.0
123.070602	15283060.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119034
PEPMASS=123.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Acetylpyrazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1cnccn1
INCHI=InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
INCHIAUX=DBZAKQWXICEWNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119034
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119034
SCANS=3778
52.018101	5178777.0
54.033699	35307160.0
54.036999	6770293.0
68.049599	2498174.0
69.462196	1219966.0
78.0336	3557122.0
80.036903	2312630.0
81.038498	7509474.0
81.044502	237481296.0
81.050499	25816360.0
81.0532	9494069.0
91.606499	1130484.0
95.060097	23711880.0
95.067596	1871395.0
97.039398	11858020.0
101.070602	1218388.0
105.044502	25678200.0
123.055099	313797888.0
123.066299	18680110.0
123.070702	10291880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119036
PEPMASS=123.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Acetylpyrazine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1cnccn1
INCHI=InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
INCHIAUX=DBZAKQWXICEWNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119036
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119036
SCANS=3779
52.018002	5988397.0
52.386902	923148.1875
54.033699	34225240.0
54.036999	6142514.0
68.049599	1455472.0
71.012497	1006569.0
77.020203	806446.0
78.033798	2579321.0
78.0382	880432.875
80.036903	2051860.0
81.044403	216318304.0
81.0504	23610120.0
81.0532	8370807.0
95.060097	21111850.0
97.039299	9030958.0
105.044403	22453240.0
123.055	287658400.0
123.0662	16514020.0
123.070602	9825713.0
181.747299	1009352.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119038
PEPMASS=123.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Acetylpyrazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1cnccn1
INCHI=InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
INCHIAUX=DBZAKQWXICEWNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119038
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119038
SCANS=3780
53.802101	434739.0
64.161598	381428.6875
81.044403	6418114.0
81.050301	817906.6875
81.295998	431798.90625
90.7211	457511.09375
95.060097	7173793.0
95.067398	594223.125
101.830704	395258.0
105.044403	8023151.0
105.053398	919257.3125
105.057098	465050.6875
123.055	8052172.0
132.382202	411702.3125
145.158493	400945.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119039
PEPMASS=123.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Acetylpyrazine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1cnccn1
INCHI=InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
INCHIAUX=DBZAKQWXICEWNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119039
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119039
SCANS=3781
73.109299	1227960.0
77.338997	1171210.0
81.044403	6211296.0
95.060097	7067742.0
105.044403	8142768.0
108.075104	1281368.0
123.054901	8760503.0
137.231506	1356275.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119041
PEPMASS=127.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methylglutaconic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C\C(=O)O)/CC(=O)O
INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119041
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119041
SCANS=3782
50.015099	17368.220703
51.022598	197514.09375
51.0257	36670.191406
53.001999	68549.382812
53.013199	84121.523438
53.0163	30357.539062
53.035099	364152.40625
53.0382	9963396.0
53.041401	1825742.0
53.042999	397406.09375
53.9972	9977.69043
54.009998	15455.94043
55.017502	114945.0
55.020699	18829.029297
55.053902	69048.546875
57.0331	311211.90625
57.036701	50540.300781
67.017403	42430.03125
71.0438	111665.296875
71.048698	3344253.0
71.053596	442931.09375
71.056	125706.796875
75.026001	18884.160156
76.025101	29343.789062
81.032997	8309504.0
81.039001	938873.875
81.041801	311493.1875
85.027901	181908.796875
89.059502	24148.089844
93.0364	25139.880859
94.035599	34709.851562
99.043503	23301200.0
99.051598	1988043.0
99.055099	811282.375
109.027901	2898568.0
109.0373	208407.296875
109.0411	96987.039062
113.018501	17381.25
127.038399	3487800.0
127.050003	215761.40625
127.055	106543.898438
148.039093	16238.860352
154.787796	12388.429688
171.149094	12699.660156
178.739807	12027.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119043
PEPMASS=127.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methylglutaconic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C\C(=O)O)/CC(=O)O
INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119043
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119043
SCANS=3783
51.0228	511967.0
51.649399	195676.90625
53.002102	622552.1875
53.0135	256197.296875
53.035301	1006206.0
53.0383	25638940.0
53.041599	4730290.0
53.043201	1026658.0
55.017799	229816.0
55.054298	303899.40625
57.033298	808838.8125
67.053802	189322.203125
71.048798	10855910.0
71.053703	1420667.0
71.2435	213377.40625
74.485802	197662.59375
76.299698	183256.40625
77.257401	189992.59375
78.007599	193883.703125
81.033096	21598920.0
81.0392	2227528.0
81.042	870858.375
85.028603	399942.3125
89.059402	441428.0
94.035896	230482.59375
99.043701	66407720.0
99.051804	5442466.0
99.055199	2226461.0
109.028099	8746469.0
109.037498	592679.875
109.164101	195603.0
117.054604	354934.40625
127.038597	10749900.0
140.470398	187052.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119044
PEPMASS=127.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methylglutaconic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C\C(=O)O)/CC(=O)O
INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119044
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119044
SCANS=3784
51.0229	387352.59375
53.002201	349905.59375
53.038399	18753810.0
53.041599	3525219.0
55.054199	323143.90625
56.3876	288825.90625
57.033501	528322.875
57.725899	299730.59375
69.854401	270573.6875
71.048798	6609971.0
71.053596	780962.3125
81.033096	15974790.0
81.039101	1843569.0
81.353699	279795.09375
85.028198	377396.6875
99.043701	46631480.0
99.051804	4002267.0
99.055199	1593542.0
109.028099	6058433.0
127.038597	8485672.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119046
PEPMASS=127.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methylglutaconic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C\C(=O)O)/CC(=O)O
INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119046
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119046
SCANS=3785
53.0023	343529.09375
53.038399	14426050.0
53.041599	2659591.0
53.043201	523306.3125
57.033501	509622.3125
71.048897	5652794.0
71.053703	654580.3125
81.033203	12236680.0
81.0392	1404702.0
82.3731	262585.59375
83.4673	229219.203125
85.028603	262604.09375
85.2742	211175.296875
98.454201	250667.0
99.043701	36508680.0
99.051804	3109026.0
99.055298	1172279.0
109.028099	4691894.0
109.037102	307362.8125
127.038597	6228384.0
157.858093	261667.796875
191.675095	265671.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119048
PEPMASS=127.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methylglutaconic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C\C(=O)O)/CC(=O)O
INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119048
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119048
SCANS=3786
53.002399	183699.09375
53.038399	6331511.0
53.041599	1272501.0
57.0336	218698.5
71.048897	2848638.0
71.053596	365746.3125
81.033203	6351556.0
81.0392	636657.8125
85.028297	170332.59375
93.036903	180532.90625
97.007202	236802.40625
99.0438	18846570.0
99.051903	1596214.0
99.055298	656472.375
109.028099	2000994.0
113.019096	148279.90625
127.038696	2891274.0
138.196793	141788.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119049
PEPMASS=229.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-resveratrol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119049
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119049
SCANS=3787
51.023102	286739.6875
53.038898	277441.40625
55.0177	2016714.0
55.021	516793.09375
63.271801	206129.90625
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92.062401	339243.90625
94.041702	396767.59375
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103.054298	408597.5
105.044502	3864233.0
105.053299	341679.5
105.069702	279744.1875
107.048897	72033400.0
107.057999	5087098.0
107.061798	2439167.0
109.028198	2442296.0
110.036003	654915.375
111.0439	3953528.0
115.0541	2976659.0
116.062302	209022.90625
117.070396	542433.3125
119.049004	18774780.0
119.059601	1152906.0
120.056801	10605340.0
121.028297	4755364.0
121.039398	1058869.0
121.064697	370409.8125
123.0438	2902312.0
127.054802	268462.40625
127.744003	207133.796875
128.061996	1302400.0
129.069702	1229276.0
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131.085693	375749.1875
133.064804	701818.625
135.0439	39818728.0
135.056793	1897438.0
135.061798	1372557.0
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137.022995	265210.6875
139.054596	489969.1875
140.062607	268580.59375
141.069794	3486549.0
144.056793	1149103.0
145.064697	3962105.0
145.829407	234372.703125
147.045105	537380.8125
152.062103	1226696.0
153.069901	6238452.0
153.085007	299525.90625
154.077301	1539057.0
155.060501	1231008.0
155.085403	4297478.0
157.064896	1352136.0
159.080704	1297533.0
160.0522	767870.0
161.060501	401462.59375
161.097107	350959.3125
164.062103	1598527.0
165.069901	25119990.0
165.094193	779232.375
166.077606	399810.09375
168.057007	2071659.0
169.065094	850790.3125
171.044693	401235.5
173.059296	631907.125
173.097198	333631.5
181.064896	3337433.0
182.072693	1710104.0
183.080505	8025831.0
187.075104	1189247.0
193.064896	2260144.0
194.072403	614567.875
197.059204	292112.3125
199.0755	653529.375
210.068497	830914.1875
211.075607	7140428.0
212.083099	634791.875
212.108093	205867.296875
229.086197	88575744.0
230.090607	380429.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119051
PEPMASS=229.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-resveratrol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119051
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119051
SCANS=3788
51.022999	486556.0
55.017601	2544967.0
65.038399	3189973.0
68.028198	628997.8125
68.996902	3461440.0
77.039001	442370.90625
77.322098	472917.6875
79.054001	6054897.0
81.033096	2312938.0
85.9207	518049.59375
91.054001	37939312.0
91.061096	3384448.0
92.062202	545144.125
94.041496	876740.375
95.048897	12028570.0
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105.044502	6632336.0
107.048897	97992192.0
107.057999	7356773.0
107.061798	3193386.0
109.028198	2604598.0
110.0364	1046316.0
111.0439	3733495.0
115.054001	3249725.0
117.070099	749959.375
119.048897	27799480.0
119.059601	1474525.0
120.056702	13797320.0
121.028198	8197388.0
121.038902	1029297.0
121.064796	554355.875
123.0438	4057909.0
124.141701	577268.125
128.061905	1849126.0
129.069504	1946916.0
131.048904	1876610.0
133.064499	554921.875
135.0439	62723500.0
135.056702	3025988.0
135.061798	2109346.0
136.051697	5604121.0
137.022995	605202.125
139.054398	616626.1875
141.069794	4572281.0
144.057098	1819404.0
145.064606	5342698.0
147.044403	797805.875
152.062103	1986852.0
153.069901	8334593.0
154.077606	1903773.0
155.060303	1705452.0
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157.065399	1346309.0
159.080307	1701117.0
160.051605	1019006.0
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165.069901	34331832.0
166.076904	685601.8125
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169.064697	900377.875
171.044403	796396.125
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183.080399	11798200.0
187.077194	937271.1875
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199.0755	715017.625
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214.064102	639414.0
228.0784	569991.8125
229.086197	133380400.0
230.090195	1456026.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119053
PEPMASS=229.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-resveratrol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119053
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119053
SCANS=3789
52.902599	695209.1875
55.0177	2641257.0
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152.062195	2315673.0
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154.077393	2237868.0
155.061203	1573220.0
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160.855194	864932.875
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183.080399	10460590.0
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211.0755	9687298.0
212.083893	854096.1875
229.085999	135956192.0
229.126694	3956895.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119055
PEPMASS=229.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-resveratrol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119055
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119055
SCANS=3790
55.017899	1750081.0
65.038498	1939276.0
68.996803	3334340.0
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79.054001	4680703.0
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91.053902	34117088.0
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104.073601	885483.375
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107.061996	2464506.0
109.028099	2802781.0
111.043602	3394464.0
115.054001	3968412.0
119.048897	20412610.0
119.059196	1590598.0
120.056602	11365990.0
121.028198	7501730.0
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194.074402	925896.8125
210.068497	829376.875
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229.085999	113376096.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119057
PEPMASS=229.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-resveratrol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119057
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119057
SCANS=3791
55.017799	1626231.0
65.0383	1979792.0
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79.054001	3740276.0
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107.061996	1852529.0
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111.0439	2566818.0
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119.048798	16858600.0
120.056602	7965213.0
121.027702	3713214.0
121.038803	1148282.0
123.0438	1882608.0
128.061996	876184.3125
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131.049896	745170.375
133.064804	672984.375
135.043793	36910128.0
135.056503	1539435.0
136.051697	3629381.0
139.054901	632708.625
141.069794	2790850.0
144.057098	1288937.0
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152.063095	1408297.0
153.069702	5483306.0
154.078094	1366523.0
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159.081604	745355.125
160.052307	749348.5
164.062393	1315392.0
165.069702	18062730.0
168.057297	1096760.0
173.476898	1567093.0
180.275894	603006.875
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182.073196	1666702.0
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187.074905	826267.8125
193.064301	2041981.0
199.074997	749311.875
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210.068207	1253266.0
211.075699	6125476.0
229.085999	88632872.0
230.089096	743446.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119059
PEPMASS=229.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-resveratrol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119059
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119059
SCANS=3792
63.023399	45100.679688
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91.064201	99645.992188
93.0336	31844.400391
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111.057503	120409.703125
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120.056702	84058.382812
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185.059692	171356.40625
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201.054199	65912.609375
210.067596	36546.800781
211.0755	13814070.0
211.100204	432838.1875
211.111099	386332.5
212.078506	43628.160156
214.062103	111557.296875
221.071106	64765.660156
228.078796	37763.851562
229.086105	43619220.0
230.0896	571994.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119061
PEPMASS=229.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-resveratrol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119061
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119061
SCANS=3793
65.534897	504644.0
75.041496	610767.125
91.053902	8970138.0
91.060997	767329.625
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107.048798	42909232.0
107.057899	3571196.0
111.043701	11388720.0
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123.044601	810749.3125
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133.142395	505757.3125
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135.061707	7686684.0
136.051605	679082.8125
141.069901	1928226.0
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157.064804	2561806.0
159.080399	2421359.0
161.096893	575700.375
165.069901	4023884.0
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169.065094	1145641.0
171.0439	2279519.0
173.060104	1294325.0
183.080307	25458090.0
187.039993	1119944.0
187.075104	5435193.0
193.064606	7075254.0
199.076202	1163227.0
201.056595	685263.875
211.075302	54590712.0
211.111404	1670986.0
229.085907	3694100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119063
PEPMASS=229.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-resveratrol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119063
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119063
SCANS=3794
74.1371	647053.5
75.408203	670631.125
91.054001	7635188.0
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107.048897	31296010.0
107.057999	2480130.0
111.0438	8284251.0
119.048897	29949120.0
119.059402	1977281.0
123.043999	1009964.0
133.912796	649295.5
135.0439	163966000.0
135.056702	9082927.0
135.061798	5332761.0
141.005295	648458.6875
141.070099	1616200.0
145.064697	4583523.0
157.064606	1984308.0
159.081207	746075.1875
165.069595	2750947.0
171.044601	1691591.0
173.060593	1131581.0
180.481003	609865.625
183.080399	17529380.0
187.075302	4938612.0
193.064896	5546139.0
199.076004	722992.3125
211.0755	39331248.0
229.086105	2670494.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119065
PEPMASS=229.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-resveratrol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119065
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119065
SCANS=3795
78.386597	610579.625
84.247299	559725.8125
91.054001	1890535.0
100.672401	539908.8125
107.048897	13515720.0
107.057701	1172468.0
111.0439	3014844.0
119.049004	11912250.0
135.0439	66718248.0
135.056595	3592360.0
135.061996	2549621.0
141.069901	818998.375
145.064804	2247884.0
159.080399	829717.0
165.071198	740578.375
171.044601	987329.8125
171.822495	619663.1875
183.080505	6616572.0
187.076096	1750165.0
193.065002	1674417.0
194.093201	570028.8125
201.091202	909032.8125
202.123001	554935.1875
211.0755	15768480.0
229.087906	645664.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119066
PEPMASS=229.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=trans-resveratrol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119066
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119066
SCANS=3796
61.4147	238586.90625
76.726501	223834.5
77.537102	227015.796875
91.054604	525384.875
94.5084	225472.703125
107.048897	2953047.0
111.044197	674009.5
111.880203	264170.09375
119.049004	2826202.0
135.0439	15727890.0
135.056702	806566.125
145.065506	425493.5
159.6884	212410.5
165.070206	414088.0
171.043701	247816.09375
173.478195	457690.6875
183.080399	1901592.0
187.076401	349153.09375
193.065201	638501.3125
211.075607	3531711.0
229.597595	209752.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119068
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chrysin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119068
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119068
SCANS=3797
53.104801	563843.8125
65.784103	672242.8125
67.017601	12622580.0
67.022003	1812582.0
68.996902	10797710.0
69.001503	1576975.0
69.033501	1407493.0
73.427101	671352.125
76.821297	718744.5
91.017998	1327442.0
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103.054001	22650740.0
103.0625	2021177.0
105.033302	8718470.0
105.044502	2392092.0
105.0513	720192.8125
111.007896	1026265.0
115.055	1023813.0
125.023697	1299589.0
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168.528503	706221.375
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171.028793	8356831.0
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185.045395	1372270.0
186.068695	909118.125
187.074997	2429362.0
199.076096	612441.875
209.059799	4739814.0
213.054306	1233174.0
231.065704	1268326.0
255.065399	477684704.0
256.067993	3034404.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119069
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chrysin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119069
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119069
SCANS=3798
67.017502	12171360.0
67.021896	1490626.0
68.996803	11371430.0
69.001404	1481939.0
69.033501	946919.375
81.0336	955205.625
86.409103	770615.8125
95.048698	3589350.0
97.028397	836532.3125
103.053802	23453860.0
104.120796	739606.6875
105.033203	8967214.0
105.042198	1276066.0
105.044701	2284365.0
111.008202	1052548.0
115.054604	1293202.0
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152.061798	5846702.0
153.017899	51040168.0
153.033096	2497908.0
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169.064301	1224222.0
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186.0672	1045403.0
187.074707	2384534.0
209.059998	5815571.0
213.053696	2308200.0
231.065399	2080010.0
237.055206	1028603.0
255.065201	507251392.0
256.06839	4193365.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119071
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chrysin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119071
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119071
SCANS=3799
50.3228	807110.8125
51.046001	897654.6875
66.133202	763413.375
66.156898	833054.625
67.017502	14447560.0
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68.996803	11909820.0
69.001297	1741766.0
69.033501	1162031.0
81.033401	982749.8125
81.449799	881589.375
82.092697	863523.8125
84.992401	728291.6875
93.033096	1087486.0
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103.053802	23280910.0
105.033096	9615761.0
105.044296	2842512.0
107.012001	963072.8125
107.937897	939379.875
115.053802	1535641.0
125.022903	1564440.0
129.018295	1560540.0
129.033203	13931080.0
139.054703	1566363.0
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147.043503	7689014.0
152.061905	5142371.0
153.017899	52548040.0
153.069397	4130339.0
171.028503	9609561.0
171.0448	1463152.0
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181.064606	2628086.0
185.044693	955932.375
187.074799	1254711.0
209.059906	4770097.0
213.056396	1704796.0
231.065094	1610337.0
255.065094	497614784.0
256.068695	2732843.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119073
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chrysin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119073
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119073
SCANS=3800
55.331402	900310.375
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103.053802	22406300.0
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105.033096	8900045.0
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129.018005	1727795.0
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209.059692	5283327.0
213.055206	2318220.0
231.064896	2394321.0
237.056	1254561.0
255.065094	510985408.0
256.06839	7453733.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119074
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chrysin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119074
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119074
SCANS=3801
67.017601	10955160.0
67.021896	1288970.0
68.996803	10182290.0
69.033302	1073924.0
70.415497	747010.1875
72.487602	776413.8125
77.039597	853447.875
92.360703	828130.875
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103.053902	21402290.0
105.033302	7054037.0
105.041199	1452179.0
105.0448	1280510.0
111.008003	1101188.0
119.616302	873479.125
125.022697	1000578.0
127.888397	829548.0
129.0177	1227060.0
129.033295	10927300.0
132.788101	765866.8125
139.054703	1463810.0
147.0439	6738610.0
151.479004	885355.6875
152.062103	5702982.0
153.018097	51521440.0
153.033096	2405525.0
153.069595	3511593.0
167.049896	940705.375
171.0289	8167401.0
171.045105	2292586.0
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185.044403	1583043.0
187.076004	2181152.0
209.059998	5697568.0
211.518799	1034245.0
213.054398	2519956.0
231.067307	1101406.0
237.058197	972595.0
255.065399	484356704.0
256.068207	2474657.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119076
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chrysin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119076
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119076
SCANS=3802
51.023102	28768.390625
55.017799	106512.101562
59.057201	30353.070312
61.5639	30796.820312
63.0229	38668.96875
67.017799	3952496.0
68.997101	3499152.0
69.033401	296520.0
74.724602	26178.679688
77.038597	292620.8125
77.138603	28583.890625
77.7444	25673.509766
79.017998	84146.1875
81.033501	225688.09375
82.368599	31673.320312
83.012802	131608.703125
85.028702	85567.75
91.017899	194470.296875
91.054199	81151.40625
95.049103	740166.625
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102.0467	58061.710938
103.054199	5679644.0
105.033501	2166429.0
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107.012802	97289.953125
109.028198	76838.09375
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111.113701	28667.539062
115.054199	232717.59375
121.028099	30424.960938
125.023399	301775.90625
127.0392	115480.0
127.054497	41283.320312
128.061798	68419.507812
129.018097	285282.3125
129.0336	2674992.0
129.069794	82988.640625
131.049606	48186.761719
135.008301	32336.089844
139.054306	315831.6875
141.069702	123965.796875
143.033905	48061.269531
147.044098	1398393.0
151.053802	36671.441406
152.062195	974302.375
153.018295	10161010.0
153.069901	674341.0
157.064697	69649.507812
165.070099	36649.300781
167.0495	71776.148438
169.065002	131449.0
171.028793	559096.8125
171.044403	172314.5
181.064697	285566.6875
186.0681	131768.0
187.075394	287349.59375
199.0755	57305.871094
206.970596	31727.640625
209.059906	469191.5
213.054398	183305.796875
227.070297	34008.878906
231.064804	121129.5
237.055496	62891.511719
254.056198	39863.28125
255.065399	21030510.0
256.068909	115314.101562
256.178711	35131.25
256.205902	38983.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119078
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chrysin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119078
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119078
SCANS=3803
59.832901	24630.939453
64.745697	28117.029297
66.945602	26651.900391
67.017799	1417594.0
68.997002	1290706.0
69.001404	60887.078125
69.033302	109624.703125
77.038498	85930.382812
79.017601	32092.169922
81.033501	94979.4375
81.191498	25932.859375
83.012497	59385.679688
85.333504	35372.089844
91.0177	78101.632812
95.049004	249061.09375
97.028297	116027.796875
103.054199	2037315.0
105.033401	798629.625
105.044701	91808.578125
107.535698	28347.060547
109.028503	62932.140625
111.007797	106626.101562
115.054497	58445.21875
125.0233	128524.296875
127.039001	59718.378906
129.018295	125338.203125
129.033493	950536.125
129.069595	33531.921875
139.053894	103567.703125
141.069305	66835.632812
147.044006	565473.0
152.061996	336259.0
153.018204	3887056.0
153.069794	264742.59375
169.064606	45750.601562
171.028503	262791.09375
171.0439	99640.953125
181.064697	117136.398438
186.067001	55203.488281
187.075195	108205.296875
209.059494	214291.0
213.054901	81283.671875
231.065704	59120.96875
237.054398	33623.429688
254.524399	45416.0
255.065201	9837023.0
255.626801	33122.339844
256.07019	47446.621094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119080
PEPMASS=255.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chrysin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119080
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119080
SCANS=3804
55.018002	15866.019531
56.109699	7794.740234
59.442001	9647.549805
60.447701	8648.919922
67.017799	608533.875
68.997002	564085.0
69.033302	36565.769531
77.038498	44329.75
79.017502	15228.860352
81.033401	34366.589844
83.012703	15977.650391
91.017899	39974.359375
95.049004	109007.296875
97.028397	47996.539062
103.054199	909478.8125
105.033501	307703.0
105.044601	38929.898438
107.012497	12282.070312
109.028603	17819.689453
111.007698	52616.839844
115.054001	34243.050781
117.07	10929.660156
125.023201	57171.101562
127.038101	18950.710938
128.061798	14975.150391
129.018494	51817.070312
129.033401	431856.3125
129.069595	16997.949219
132.652496	9792.410156
135.007507	11675.339844
139.054199	55392.941406
141.069794	32159.210938
147.044006	243746.09375
152.061905	160110.796875
153.018204	1625774.0
153.069794	105254.0
155.060699	10729.660156
157.064697	12850.080078
169.064499	23833.769531
171.028595	131835.90625
171.044403	40675.480469
173.517395	17365.509766
181.064194	60884.960938
186.067596	21653.949219
187.075302	46834.921875
209.059494	86822.828125
213.054306	36603.289062
231.065094	22821.759766
237.055695	15152.639648
255.065094	3865954.0
256.06781	17651.380859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119082
PEPMASS=276.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=QJ5250000 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c2ccccc2c1OC(=O)C)OC(=O)C
INCHI=InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
INCHIAUX=RYWSYCQQUDFMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119082
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119082
SCANS=3805
58.612202	1323444.0
64.5056	1225743.0
96.318199	1749453.0
99.064301	1686783.0
123.062698	1572234.0
128.061798	5619644.0
129.069595	34857080.0
129.081299	1853489.0
131.085098	4418732.0
147.080002	6838027.0
147.091904	2317842.0
157.064499	74581208.0
160.051804	17255970.0
175.075195	183623392.0
175.093399	6601919.0
175.101196	6081944.0
217.085999	82753632.0
217.110703	2173495.0
218.090698	2640271.0
224.347794	1330748.0
270.044495	1445971.0
276.123199	7345825.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119084
PEPMASS=276.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=QJ5250000 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c2ccccc2c1OC(=O)C)OC(=O)C
INCHI=InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
INCHIAUX=RYWSYCQQUDFMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119084
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119084
SCANS=3806
58.437901	1374010.0
113.562599	1101412.0
126.333099	1301733.0
128.061905	5523379.0
129.069595	29420830.0
131.085098	3549153.0
147.080093	5821363.0
157.064499	73604328.0
160.051605	14821190.0
175.075195	174427696.0
175.093506	6949045.0
175.1017	6020532.0
176.078598	2946379.0
195.611404	1217461.0
196.697296	1151663.0
217.085999	86268704.0
272.723907	1395916.0
275.829407	1285357.0
276.12381	7881013.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119085
PEPMASS=276.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=QJ5250000 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c2ccccc2c1OC(=O)C)OC(=O)C
INCHI=InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
INCHIAUX=RYWSYCQQUDFMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119085
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119085
SCANS=3807
50.504398	85657.59375
55.018002	103189.296875
61.467201	79961.476562
77.039001	107687.898438
79.0914	76559.65625
91.053902	956283.0
105.033203	170219.5
105.069603	823316.0
115.054703	146819.09375
116.061798	119633.601562
119.085197	300970.8125
127.054604	131289.203125
128.061798	3194488.0
129.069595	24021190.0
129.081604	1164082.0
129.086304	849885.3125
131.085205	2841081.0
132.057007	189869.5
133.064804	223395.203125
145.064499	271863.59375
147.0802	3958788.0
155.060104	579014.625
157.064606	45320740.0
157.080795	1546906.0
157.087601	1361657.0
158.068802	354789.8125
160.051697	12203230.0
160.0681	400125.8125
160.074799	366444.6875
161.055099	132704.90625
174.067398	152689.203125
175.075302	100006704.0
175.093506	3427364.0
175.101593	3155204.0
176.078598	819613.0
199.075195	231767.703125
217.085999	48869392.0
218.089706	265976.1875
259.096802	483315.3125
260.40271	79997.59375
270.86261	84016.109375
276.123596	4471643.0
277.107788	559807.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119087
PEPMASS=276.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=QJ5250000 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c2ccccc2c1OC(=O)C)OC(=O)C
INCHI=InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
INCHIAUX=RYWSYCQQUDFMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119087
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119087
SCANS=3808
56.132599	72673.3125
60.0443	82511.132812
63.023602	73947.28125
69.096802	80898.65625
91.053802	865420.625
102.423798	84649.640625
102.657204	64961.160156
105.033699	166541.203125
105.069504	753093.625
115.054398	127614.0
116.061798	166744.203125
119.084999	265286.0
128.061798	3019775.0
129.069504	23087780.0
129.081406	1212025.0
129.086304	769874.375
130.072998	161081.0
131.049896	109694.796875
131.085098	2896204.0
131.097107	173345.296875
132.056702	208132.40625
133.064804	184645.0
133.250793	74480.171875
145.064606	326726.8125
147.080093	3720558.0
155.059998	411341.59375
157.064499	47979448.0
157.080505	1859794.0
157.087494	1384138.0
158.068695	376260.90625
160.051605	11409980.0
160.067993	378795.90625
160.074799	314146.0
161.055405	128143.703125
168.559296	72228.070312
174.067307	197811.5
175.075104	107026000.0
175.093399	3962597.0
175.101395	3133267.0
176.078293	843556.375
199.0746	194511.90625
217.0858	49370200.0
218.089294	382555.90625
259.096497	600415.125
276.123291	4816526.0
277.107605	548090.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119088
PEPMASS=276.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=QJ5250000 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c2ccccc2c1OC(=O)C)OC(=O)C
INCHI=InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
INCHIAUX=RYWSYCQQUDFMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119088
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119088
SCANS=3809
51.0233	62489.179688
53.209702	64390.839844
59.342602	55152.589844
63.023201	61413.46875
65.894798	60822.179688
73.443497	79739.59375
74.788803	70345.523438
77.0392	115766.0
89.693001	68871.101562
91.053902	1034415.0
102.926598	62672.46875
105.033096	186877.796875
105.069603	758519.375
115.054604	139447.296875
116.062401	114860.0
119.085197	267597.3125
127.054497	167470.90625
128.061905	3335271.0
129.069595	23425770.0
129.081604	1113830.0
129.086304	816050.8125
130.073196	114021.5
131.085205	2865346.0
131.097397	166748.90625
132.0569	128051.796875
133.064407	212772.0
145.064606	387660.40625
147.0802	3876605.0
147.094193	176207.90625
155.060196	634463.0
157.064606	44261192.0
157.080795	1509053.0
157.087708	1360128.0
158.068695	383901.5
160.051804	12219090.0
160.068207	434682.09375
160.074905	359952.8125
174.067505	116008.703125
175.075302	97620992.0
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176.0784	742561.5
199.077698	97248.617188
217.085999	46256340.0
217.123596	1151667.0
218.089294	449808.40625
259.09729	615139.5
276.123596	4238244.0
277.107605	558529.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119090
PEPMASS=276.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=QJ5250000 - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c2ccccc2c1OC(=O)C)OC(=O)C
INCHI=InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
INCHIAUX=RYWSYCQQUDFMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119090
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119090
SCANS=3810
88.870796	1290027.0
99.631599	1330414.0
105.841698	1185416.0
128.148193	1140056.0
157.064697	259173600.0
157.080795	9950695.0
157.087708	8147156.0
158.068298	1875568.0
175.075897	8274334.0
199.0755	7062512.0
199.507706	1511623.0
217.086197	233674304.0
217.123398	6187546.0
238.241302	1507305.0
259.09671	16532090.0
277.107697	35626352.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119092
PEPMASS=276.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=QJ5250000 - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c2ccccc2c1OC(=O)C)OC(=O)C
INCHI=InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
INCHIAUX=RYWSYCQQUDFMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119092
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119092
SCANS=3811
77.039497	76145.59375
79.635597	64869.910156
115.055099	93336.132812
127.055099	121212.703125
128.062698	576161.3125
129.069794	1022938.0
156.057495	87359.601562
157.064606	155146400.0
157.080704	6343472.0
157.087402	4611881.0
158.071503	83233.40625
160.052094	82474.59375
174.0672	88798.882812
175.0755	8396495.0
175.093399	299227.1875
175.101395	223889.90625
199.075394	3436310.0
199.108002	115245.398438
216.102707	167308.09375
217.085999	137478400.0
247.234497	82431.851562
259.096802	9016102.0
276.123596	749668.3125
277.107697	11358440.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119093
PEPMASS=276.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=QJ5250000 - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c2ccccc2c1OC(=O)C)OC(=O)C
INCHI=InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
INCHIAUX=RYWSYCQQUDFMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119093
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119093
SCANS=3812
77.039101	70352.226562
94.037498	62850.730469
127.055298	191439.796875
128.062607	538776.8125
129.069702	1135175.0
130.649597	75254.5
146.680496	77882.523438
157.064499	158074496.0
157.080704	6535892.0
157.087402	4468782.0
158.074295	89190.046875
160.052795	140667.703125
174.068893	112716.898438
175.075394	9204286.0
175.093399	315341.8125
199.075302	3593351.0
216.102097	204716.09375
217.085907	139650592.0
259.09671	9380414.0
259.143494	181540.796875
276.123596	2200061.0
277.107513	11229630.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119095
PEPMASS=276.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=QJ5250000 - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c2ccccc2c1OC(=O)C)OC(=O)C
INCHI=InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
INCHIAUX=RYWSYCQQUDFMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119095
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119095
SCANS=3813
157.064606	250308000.0
157.080704	9459031.0
157.087402	7274447.0
175.0755	9430371.0
199.075394	4856179.0
217.085999	213071008.0
259.096802	18419860.0
277.107391	36339128.0
282.979614	1277515.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119097
PEPMASS=276.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=QJ5250000 - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c2ccccc2c1OC(=O)C)OC(=O)C
INCHI=InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
INCHIAUX=RYWSYCQQUDFMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119097
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119097
SCANS=3814
71.575302	1141116.0
80.686699	1079703.0
94.887199	1111873.0
98.691399	1170285.0
157.064606	218901792.0
157.080704	9528334.0
157.087296	6380395.0
173.496704	3962619.0
175.075607	6548807.0
197.962006	1102653.0
199.075195	6110873.0
217.086105	186770208.0
225.376205	1123830.0
230.854507	1334476.0
259.070312	1099027.0
259.096802	13854840.0
277.107513	30262780.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119099
PEPMASS=276.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=QJ5250000 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c2ccccc2c1OC(=O)C)OC(=O)C
INCHI=InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
INCHIAUX=RYWSYCQQUDFMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119099
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119099
SCANS=3815
57.987	139434.0
60.044399	182153.296875
83.012703	209994.40625
91.0541	2191491.0
92.632202	153993.5
105.033699	434122.0
105.069901	1719060.0
109.223198	156487.0
115.053902	138583.90625
116.062302	226028.40625
119.049301	245831.09375
119.085403	557630.875
127.055298	165583.796875
128.061996	6128872.0
128.072998	310909.1875
129.069794	47134768.0
131.085403	5836258.0
132.056793	244125.703125
133.064804	398569.40625
145.064606	700665.8125
147.080399	6323624.0
155.060303	876317.625
157.064804	61850240.0
158.071594	198541.203125
160.051895	17915800.0
173.496506	254689.90625
174.445999	189227.203125
175.075302	143679600.0
175.707993	167061.90625
198.091202	265012.6875
217.085999	22903180.0
276.124207	475635.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119101
PEPMASS=276.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=QJ5250000 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c2ccccc2c1OC(=O)C)OC(=O)C
INCHI=InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
INCHIAUX=RYWSYCQQUDFMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119101
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119101
SCANS=3816
60.8559	1669532.0
63.177502	1215578.0
69.033699	1903730.0
76.014198	1300342.0
87.547501	1371307.0
91.054199	8547450.0
105.033401	2620640.0
105.069801	3587063.0
105.934097	1732761.0
119.085602	2059914.0
128.061996	22844630.0
129.069901	161531392.0
131.075104	2697803.0
131.085495	19101320.0
145.064407	2804865.0
147.080399	22285030.0
155.060699	1828453.0
157.064804	258297408.0
160.051895	63894560.0
161.911499	1497211.0
175.075302	599093632.0
192.512604	1599054.0
217.085999	93877320.0
237.368805	1807297.0
276.925812	1456806.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119103
PEPMASS=276.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=QJ5250000 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c2ccccc2c1OC(=O)C)OC(=O)C
INCHI=InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
INCHIAUX=RYWSYCQQUDFMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119103
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119103
SCANS=3817
51.888401	5456681.0
62.132301	6153427.0
91.054298	10871220.0
128.062103	26542100.0
129.069702	157048608.0
131.085098	20468640.0
137.150497	5621054.0
147.080002	23787890.0
157.064606	219581104.0
160.051895	60607368.0
173.498795	11109280.0
175.075104	515329696.0
217.085693	89556040.0
261.816589	6270922.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119105
PEPMASS=276.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=QJ5250000 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c2ccccc2c1OC(=O)C)OC(=O)C
INCHI=InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
INCHIAUX=RYWSYCQQUDFMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119105
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119105
SCANS=3818
52.9991	6605471.0
56.430801	6824959.0
57.595798	7109134.0
122.559998	5922857.0
128.061493	13695190.0
129.069397	110242496.0
131.085495	10524870.0
147.079697	16927220.0
157.064407	142210896.0
160.051697	31422080.0
175.074997	335580704.0
217.085693	59833540.0
245.717697	6667925.0
261.29361	6329118.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119106
PEPMASS=276.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=QJ5250000 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c2ccccc2c1OC(=O)C)OC(=O)C
INCHI=InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
INCHIAUX=RYWSYCQQUDFMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119106
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119106
SCANS=3819
50.5271	3694264.0
57.405499	3876500.0
121.982597	4041256.0
129.069595	32604170.0
131.033493	4502863.0
131.085297	5426682.0
154.035202	4310887.0
157.064606	70493968.0
160.0513	14254430.0
173.516296	5582620.0
175.075195	147917696.0
217.085693	25014390.0
253.273102	4123275.0
263.927795	4438321.0
267.53479	4029529.0
280.405304	3708739.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119108
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2EFO1BP34R - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119108
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119108
SCANS=3820
53.879398	216050.5
60.181999	241385.203125
65.0383	780507.625
65.041801	267771.8125
66.533401	233660.796875
68.996803	1581933.0
70.449898	238884.796875
85.285202	239132.5
91.053902	13327510.0
91.060997	1130635.0
95.0494	321265.90625
103.053802	769726.8125
107.048798	5751846.0
119.048798	34396640.0
119.059502	1979782.0
119.063797	1262701.0
120.0522	353893.6875
121.028	1309324.0
121.064499	3245988.0
129.241898	236702.203125
131.048904	11848500.0
131.060593	540173.8125
133.064407	356098.6875
145.065201	532184.875
147.043793	103584704.0
147.058105	4486449.0
147.064102	3375370.0
148.047394	1338496.0
170.727295	252275.796875
173.498795	471465.8125
179.085693	685505.1875
182.073807	580237.375
189.054398	4061731.0
197.0961	1081387.0
210.068497	625424.0
215.070007	594797.3125
223.074493	297419.90625
225.091003	33922520.0
225.129395	928337.375
226.094101	844943.8125
239.106094	347600.5
309.112701	19787530.0
310.116302	582222.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119110
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2EFO1BP34R - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119110
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119110
SCANS=3821
53.974098	281114.6875
65.038597	760230.625
68.996803	1122315.0
91.053902	12128750.0
91.061096	1162964.0
95.0494	395832.1875
103.054497	568061.3125
107.048798	5618846.0
113.656403	315798.8125
115.054398	398755.40625
119.048897	33801912.0
119.059502	2006556.0
119.063797	1169760.0
121.027901	1275348.0
121.0644	3743010.0
124.5186	302603.59375
131.048904	12390990.0
131.060699	702106.5
132.053894	293944.59375
133.648605	319754.8125
145.065201	881486.375
145.076996	354659.8125
147.043793	105433296.0
147.058105	4890733.0
147.063995	3206333.0
148.046997	1793233.0
149.059998	523287.3125
149.589294	311361.3125
161.739304	309602.8125
167.087006	341417.5
173.474106	542656.3125
179.086197	751322.3125
182.072296	527296.375
184.842194	364042.3125
189.054596	3785372.0
197.096405	1371659.0
207.080795	386490.40625
210.067902	1578133.0
225.091095	31955090.0
226.096695	674453.0
239.107895	340719.6875
243.833496	307365.3125
286.533691	310411.8125
309.11261	19787570.0
310.115997	615570.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119112
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2EFO1BP34R - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119112
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119112
SCANS=3822
65.038498	553161.1875
68.996902	1289644.0
82.470299	280970.59375
87.628799	285717.3125
91.053902	12032580.0
91.061096	1021194.0
97.287498	237176.296875
100.8843	246730.703125
103.053902	739721.375
107.048798	6191888.0
119.048897	32654750.0
119.059502	1921752.0
119.063797	1026378.0
120.0522	435737.90625
121.028198	1643774.0
121.064499	3766297.0
131.048996	12095640.0
131.060898	541687.5
133.064804	253260.90625
145.064301	832811.375
147.043793	102198200.0
147.057999	4595248.0
147.064194	3336052.0
148.047195	1643068.0
149.059601	862579.375
171.044495	396171.0
173.060196	388948.8125
179.085602	959666.6875
182.072495	745948.3125
189.054596	4154961.0
197.096207	882815.125
199.076004	391967.59375
207.108704	263094.6875
210.067902	734895.8125
215.070404	692925.1875
225.091095	34054460.0
226.094299	861194.375
226.608307	270897.0
239.107498	447370.6875
260.178589	252480.796875
309.112793	20510880.0
310.116211	612782.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119114
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2EFO1BP34R - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119114
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119114
SCANS=3823
51.790199	271271.3125
53.396999	295578.3125
53.882401	279009.40625
54.5158	223247.90625
65.038902	510653.3125
68.996803	1367213.0
91.053902	11634270.0
91.061203	1092640.0
103.054199	545256.125
107.048897	5803075.0
119.048897	29186040.0
119.059502	1759439.0
119.063797	995229.875
121.028099	1223808.0
121.0644	2908810.0
122.581596	239593.5
131.048904	10590470.0
131.060806	428680.0
141.069595	282447.40625
144.057007	315595.40625
145.064499	952994.0
147.043793	90101984.0
147.057999	3978311.0
147.064301	3112007.0
148.047302	1474975.0
149.059601	502165.0
161.060303	339933.59375
169.065506	312818.5
172.060593	281198.09375
179.085297	742140.375
182.073502	588072.1875
189.054596	3597212.0
197.096207	924434.375
207.081406	404072.0
210.067505	1030754.0
210.0896	268331.5
215.072006	500720.40625
225.091095	31516940.0
226.094894	705161.6875
239.106995	630612.0
275.190308	323493.1875
309.112793	17893310.0
310.116394	558745.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119116
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2EFO1BP34R - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119116
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119116
SCANS=3824
54.532299	238427.90625
65.038696	447387.3125
68.996902	1439666.0
69.476601	285139.0
83.049599	272562.5
84.431602	246398.296875
91.053902	10301690.0
91.061096	960710.625
95.048798	369235.90625
103.054398	432477.6875
105.782402	346968.0
107.048798	5188564.0
119.048897	25136550.0
119.059601	1347376.0
120.052597	279340.90625
121.028198	1008911.0
121.064598	2708078.0
131.048996	9852356.0
131.061096	422773.5
133.064606	293681.59375
141.071793	290047.0
145.065399	371086.6875
147.0439	82078544.0
147.058105	3660405.0
147.063995	2586250.0
148.047195	983434.625
149.060196	445497.90625
167.085693	428066.1875
171.043198	378654.6875
179.086197	624838.875
182.0728	328185.0
189.054596	3292711.0
197.095596	917709.8125
207.081299	384039.09375
210.069199	598894.5
215.071396	579041.375
225.091202	26944940.0
226.095901	523119.59375
239.107605	355736.90625
309.112915	16787680.0
310.115814	467002.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119117
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2EFO1BP34R - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119117
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119117
SCANS=3825
91.054604	184456.296875
100.409103	197847.296875
107.0495	551239.0
119.048897	735027.3125
121.028198	3421854.0
121.064499	1064729.0
131.048996	2207482.0
143.042206	171051.09375
145.064606	2681595.0
147.0439	59184380.0
147.058105	2754512.0
147.064194	1959080.0
148.047195	656259.8125
149.059494	614171.1875
161.060394	469849.3125
163.039093	1227039.0
163.076004	401118.09375
165.552994	185762.703125
173.059494	1085689.0
174.128098	160963.203125
187.075394	571132.125
189.054596	5267931.0
191.070099	528823.3125
197.059906	735121.375
199.075699	312167.6875
213.251495	181461.203125
215.070404	6140860.0
223.075699	1151614.0
225.091095	96625104.0
225.130005	2562456.0
226.094696	1965546.0
237.092102	193168.09375
239.107101	3444045.0
263.106506	500511.59375
267.101288	306033.8125
273.091614	267418.40625
291.101898	1237607.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119119
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2EFO1BP34R - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119119
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119119
SCANS=3826
84.920502	249858.90625
107.050102	556379.625
117.303398	214793.40625
117.436401	268453.6875
118.785202	251209.796875
119.048698	907760.3125
121.028198	4305346.0
121.0644	957442.125
131.048798	2170516.0
144.881302	260332.90625
145.064606	2758466.0
147.043793	67063900.0
147.058105	3250127.0
147.064194	2140242.0
148.047699	595961.125
149.059799	938075.0
161.059998	660280.625
163.038803	1606605.0
164.142807	248495.203125
166.565994	259726.0
173.059692	1172004.0
187.0755	896561.875
189.054596	5315665.0
197.059601	830401.0
199.075195	672506.8125
215.070404	6663024.0
223.075394	1241836.0
225.091003	107868496.0
225.130096	2852838.0
226.094406	1970255.0
237.092102	313220.8125
239.106903	4097532.0
249.090805	309148.5
263.106995	584707.375
267.102692	358240.09375
273.090515	448939.1875
291.102112	1267090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119120
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2EFO1BP34R - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119120
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119120
SCANS=3827
84.077103	262288.5
84.7117	246762.703125
107.049599	484219.0
119.049004	863551.0
121.028198	3402390.0
121.064598	1196496.0
131.048996	2115589.0
137.076202	288384.0
137.325607	241139.59375
145.064697	2938793.0
147.0439	61727560.0
147.058105	2771923.0
147.064194	1945086.0
148.047104	964341.8125
149.059906	596801.8125
161.059906	732214.625
163.038895	1101913.0
163.075394	310236.90625
173.059494	1307212.0
187.075897	628149.5
189.054596	5562749.0
191.070694	437318.6875
197.059296	761131.375
199.075699	524037.0
215.070404	6164697.0
223.0755	1235667.0
225.091095	102953600.0
225.130096	2625355.0
226.094696	1933745.0
231.718307	252442.40625
237.093597	344829.8125
239.106796	3350189.0
250.307495	269945.59375
263.1073	567973.625
267.102997	540989.3125
291.101898	1346758.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119122
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2EFO1BP34R - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119122
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119122
SCANS=3828
80.184601	251420.09375
87.7248	285674.90625
107.049797	443933.40625
119.048897	672522.125
121.028198	3217274.0
121.064697	755589.8125
128.873703	244234.703125
131.049103	1617121.0
142.328506	267703.8125
145.064606	2489750.0
147.0439	47922600.0
147.058105	2285194.0
147.064301	1484700.0
148.047897	563255.5
149.060699	610431.875
155.643707	260665.09375
161.060394	459289.59375
163.038895	1040940.0
171.022903	225929.203125
173.059799	835507.875
173.476303	777249.375
187.0755	827002.125
189.054596	4196540.0
191.071396	448437.5
197.060501	375592.0
199.075195	627142.125
199.573502	246026.09375
215.070496	5361752.0
223.075897	763851.1875
225.091202	82081400.0
225.130005	2056780.0
226.094498	1878731.0
237.091705	261172.203125
239.107193	3324701.0
263.108185	539103.625
267.103394	585574.3125
291.102997	1133423.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119124
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2EFO1BP34R - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119124
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119124
SCANS=3829
84.607399	220816.90625
86.288597	214041.703125
107.050003	385153.8125
119.049599	394282.8125
121.028198	2633554.0
121.064598	599670.8125
127.635101	216016.5
131.049194	1091824.0
145.064697	2004198.0
147.0439	34577000.0
147.057999	1607223.0
147.064606	1210434.0
148.047699	410676.59375
149.059692	327802.40625
161.060196	352015.1875
162.792297	253806.703125
163.038605	751351.8125
173.059692	709034.0
173.474197	482807.8125
187.076401	490144.8125
189.054703	3979357.0
191.070694	286196.59375
197.059906	370441.8125
199.0755	476236.6875
215.070496	4325924.0
223.077194	463929.1875
225.091095	64782968.0
225.130203	1791474.0
226.094101	1150826.0
239.106903	2510178.0
263.109802	310350.8125
267.104095	294319.5
291.101898	721031.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119126
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2EFO1BP34R - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119126
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119126
SCANS=3830
50.015701	13718.019531
51.021	13881.719727
51.023499	38680.71875
53.002399	13300.230469
53.038601	20120.900391
55.017799	108118.0
57.033401	26150.189453
63.023201	18132.119141
65.038498	604417.375
66.471298	7838.75
68.997002	1439973.0
71.012604	39872.609375
73.016701	9085.639648
77.038597	123563.398438
79.0541	105804.5
81.033401	34910.75
89.038902	27545.210938
90.045998	15788.019531
90.816902	9346.950195
90.947502	17842.949219
91.0541	11344440.0
91.163696	21043.269531
91.178902	10038.080078
91.291901	9018.169922
92.057297	26056.710938
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102.046204	17644.390625
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111.0438	25267.259766
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117.069901	36057.640625
118.041603	32016.730469
118.694504	15574.75
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118.8825	17744.839844
118.889702	21356.150391
119.049103	20889280.0
119.2127	26023.169922
119.240601	13404.200195
119.2453	14914.290039
119.406403	14737.540039
120.052803	42441.109375
121.028397	650400.875
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123.044197	42964.640625
127.0541	36768.730469
128.0616	12514.280273
129.069901	18624.009766
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146.558395	32490.140625
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146.805405	20120.320312
146.814407	39937.808594
146.825394	31853.230469
146.8358	15877.099609
146.860107	16924.289062
147.044006	40620180.0
147.258194	22048.330078
147.268707	41715.320312
147.297195	21206.330078
147.304001	13632.730469
147.3134	30970.140625
147.5327	30946.960938
147.545807	14541.349609
148.047394	109831.0
149.059692	250219.296875
152.062393	19679.380859
153.071304	12999.400391
154.078293	28827.169922
155.060699	24887.460938
155.085403	21205.0
157.064896	40436.121094
159.080002	17245.580078
161.059799	164845.0
163.039001	49408.300781
165.072006	17337.130859
167.085907	55021.179688
169.064896	78440.078125
169.101105	49139.628906
171.044098	108181.101562
173.059692	86559.773438
177.068298	17236.490234
178.077896	73368.546875
179.0858	248478.296875
181.065201	58423.070312
182.0728	168442.5
187.0755	42758.0
189.054901	663234.8125
195.081406	16714.419922
197.060104	50996.320312
197.096405	239935.90625
199.075607	67100.757812
202.077301	584.409973
203.071106	68927.546875
207.080902	72717.15625
210.067703	153443.5
215.070404	91244.15625
223.075394	34321.761719
225.0914	6189442.0
226.094696	21640.109375
239.107498	46362.609375
267.103699	16867.449219
309.072296	19446.529297
309.112701	384334.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119128
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2EFO1BP34R - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119128
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119128
SCANS=3831
50.0159	30171.310547
54.489498	30366.580078
55.0177	94817.757812
63.023201	56629.578125
65.034897	40856.019531
65.038498	635883.625
68.996902	1607012.0
71.012497	60047.898438
77.038498	89775.828125
79.053902	102326.398438
86.230202	30033.429688
90.811996	34404.300781
91.0541	11779540.0
93.069702	168252.703125
95.049004	246256.296875
103.054199	483885.5
105.044899	71353.84375
105.069702	137529.5
107.049103	5077363.0
115.054298	267833.6875
117.069702	56007.441406
118.041496	42712.210938
118.688202	45426.679688
118.696098	31453.189453
119.049103	26260340.0
119.403603	32936.070312
119.412201	45870.570312
120.052696	67263.242188
121.028397	989012.375
121.064796	3113187.0
123.043701	51910.480469
131.049194	8628396.0
132.056396	145478.0
133.064804	166774.703125
141.069702	184279.5
143.049393	79860.882812
144.057602	84729.796875
145.065002	471630.40625
146.546799	86633.382812
146.561295	68664.203125
147.044098	70200120.0
147.529694	62741.488281
147.544296	97067.0
148.047302	234782.90625
149.059799	446104.6875
154.078003	38091.089844
157.064499	70455.5
161.059799	221548.59375
163.039703	57309.898438
167.085907	86660.796875
169.065094	152798.703125
169.100998	93708.703125
171.044098	162229.296875
173.059906	208528.796875
178.077805	84481.976562
179.0858	425230.0
181.064804	86427.96875
182.0728	212268.203125
187.075607	75558.28125
189.054993	1230172.0
195.081207	42604.550781
197.060394	79784.953125
197.096603	398876.8125
199.075195	120254.5
202.078003	653.72998
203.070297	112812.203125
207.080994	171098.703125
210.0681	250080.59375
215.071304	127499.703125
223.075897	55599.449219
225.091599	10204760.0
226.094193	43174.878906
239.106094	74629.289062
251.499603	32865.039062
309.113312	1372791.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119130
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2EFO1BP34R - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119130
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119130
SCANS=3832
51.0233	46405.328125
56.5728	29520.650391
65.0383	491122.1875
68.996696	501641.3125
71.2472	35287.421875
75.227203	29292.169922
77.038498	36366.421875
79.054001	50520.191406
82.817299	35262.019531
91.053902	10281720.0
93.069702	49699.441406
95.048401	104106.398438
103.053802	173575.296875
105.0448	45949.050781
107.048798	1635759.0
111.334297	35120.25
115.053802	87409.59375
118.041397	41244.988281
118.687302	33785.941406
118.695	57908.421875
119.048798	23039420.0
119.403702	44573.0
119.4123	36761.371094
120.051399	53629.621094
121.028099	315327.09375
121.055298	61836.820312
121.064499	889648.625
123.043701	45890.929688
131.048904	2973188.0
132.056503	50393.328125
133.064301	63000.800781
145.064407	197120.90625
146.546295	70714.3125
146.560501	100850.703125
147.043701	66312700.0
147.529694	88775.367188
147.544205	83933.992188
148.046799	202727.296875
149.059204	119192.703125
161.059906	86290.039062
169.063599	47694.089844
171.042694	51388.070312
173.058807	38853.300781
179.085403	143967.90625
182.073303	47210.941406
189.054596	439583.09375
197.095993	133959.0
199.074707	51917.289062
207.081207	41954.128906
210.067307	87588.421875
225.091003	3344128.0
239.106903	52947.070312
309.11261	486595.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119132
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2EFO1BP34R - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119132
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119132
SCANS=3833
53.068501	16809.880859
56.283901	24726.259766
65.038399	234153.203125
68.996803	166138.203125
77.038597	24533.599609
79.910301	20092.310547
91.054001	4000531.0
95.049103	42631.75
103.053902	58835.0
107.048897	581839.875
118.859398	16834.599609
119.048798	9500487.0
119.229599	30300.390625
120.051399	27990.919922
121.028099	118600.0
121.064598	346586.6875
131.048996	1016921.0
132.056305	35674.390625
133.064499	19191.580078
145.064606	75947.65625
146.548004	45268.839844
146.783203	29642.130859
146.804794	66042.101562
146.817093	19768.210938
147.043793	32606370.0
147.290298	88400.40625
147.294296	82302.007812
147.541794	32440.060547
148.047195	130211.398438
149.058701	47411.789062
169.063095	19269.199219
171.042892	34572.769531
173.058502	26999.029297
179.086105	35304.429688
182.071793	25542.019531
189.054398	165528.59375
197.056793	20417.349609
197.096207	51108.921875
210.067505	34050.738281
225.091003	1369039.0
239.106995	22385.019531
309.112091	192666.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119134
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2EFO1BP34R - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119134
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119134
SCANS=3834
59.049	11243.070312
65.038399	55255.558594
68.996803	88022.203125
73.904602	8399.889648
87.248497	8281.80957
91.054001	892630.875
95.049004	16302.719727
102.858101	8016.029785
103.053902	32302.470703
107.049004	295241.0
115.054398	12249.769531
119.049004	2121042.0
121.028297	69554.523438
121.064598	182657.40625
122.121902	7932.620117
124.974297	7985.290039
131.049103	550947.8125
133.064499	8916.860352
141.069794	8751.400391
145.064606	28264.869141
147.044006	6609582.0
148.047501	25143.070312
149.059998	31234.150391
151.595795	9964.870117
161.060699	15586.849609
168.087906	9865.169922
169.063705	13548.370117
173.059006	10987.280273
173.500793	13542.990234
179.085602	21021.630859
189.054703	70246.773438
197.096695	27772.689453
199.073196	11631.419922
210.0672	18260.359375
225.0914	668410.3125
309.113007	89049.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119135
PEPMASS=309.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2EFO1BP34R - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119135
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119135
SCANS=3835
91.054001	65163.75
103.038101	22420.710938
107.049301	89341.117188
115.441399	24621.660156
119.048897	424693.1875
121.028099	576562.1875
121.064499	131430.796875
131.049103	345967.40625
145.064697	520776.3125
146.758606	25172.539062
146.792496	28865.289062
146.798904	45123.839844
146.812698	405874.3125
146.858002	46431.25
147.043793	25160170.0
147.223495	43628.359375
147.235992	26475.259766
147.260696	102420.0
147.283203	334156.6875
147.310593	26062.080078
148.047104	59942.449219
149.059204	90675.882812
151.451508	28467.710938
161.059998	79419.25
163.039093	178245.203125
163.075104	123807.5
173.059494	291957.1875
187.0755	106541.796875
189.054596	616637.125
191.070496	152996.703125
197.059799	91486.0625
199.075302	137232.40625
215.070404	1293874.0
223.075806	158414.296875
224.653793	152927.796875
225.091202	12498980.0
225.500793	33268.519531
225.544296	119899.601562
226.094299	80247.046875
237.091202	48169.140625
239.106903	453776.8125
249.087906	28053.720703
263.1073	49087.269531
267.1026	50051.78125
291.102295	233625.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119137
PEPMASS=445.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Menatetrenone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(=O)c2ccccc2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
INCHI=InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+
INCHIAUX=DKHGMERMDICWDU-GHDNBGIDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119137
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119137
SCANS=3836
131.085495	18252.669922
133.899506	14738.759766
135.117004	46848.558594
137.132797	24741.339844
141.068802	16357.040039
147.118103	26025.730469
149.132507	108642.796875
149.994904	16133.209961
159.080704	39598.738281
159.116592	17578.050781
161.133698	44533.210938
163.147995	88968.84375
171.080505	105770.101562
173.0961	23583.400391
173.132202	95689.179688
175.148193	63809.761719
177.163406	85910.15625
185.097305	35572.160156
187.075302	885697.8125
187.095993	45387.460938
187.148193	60770.160156
188.078903	30938.980469
189.164093	58981.390625
191.179504	54857.738281
199.076004	37359.269531
201.092896	32612.740234
201.163605	34032.429688
203.179199	118595.898438
205.195496	75572.726562
209.097794	47445.21875
211.076904	42864.25
211.111694	64910.421875
213.091095	179034.296875
215.1064	54761.71875
215.179901	28117.630859
217.195404	38460.46875
223.112595	37788.289062
225.0914	69282.109375
225.128403	52645.878906
227.106705	352753.3125
229.193604	24098.900391
231.212601	42828.289062
233.227997	44369.078125
235.112503	25832.630859
237.130203	32118.240234
239.108505	40192.261719
241.122696	83029.992188
245.226196	107663.203125
247.242599	50824.460938
251.107605	24549.160156
253.122406	280743.90625
255.138794	38922.0
255.210403	92833.726562
257.226898	62950.300781
259.242493	858570.3125
259.275299	31794.910156
260.246887	43517.121094
265.122314	59847.570312
267.138702	142367.703125
269.227203	35543.53125
271.24231	208654.09375
275.144104	22860.029297
277.161591	37202.929688
279.137909	63749.28125
281.154114	78173.796875
285.258514	47148.769531
289.15979	36670.601562
293.153809	62313.769531
293.191101	76080.5625
295.169891	238756.90625
303.174591	28875.650391
307.1698	109590.796875
309.184814	61618.160156
317.190704	37238.988281
321.185791	172129.59375
323.200592	54211.660156
331.208191	45732.160156
335.202606	109292.0
343.207397	38177.699219
345.222412	914919.5
346.224701	77649.78125
347.201508	34960.011719
349.217407	136758.203125
350.222992	31566.580078
357.222198	28825.029297
359.029694	69500.523438
360.033203	29203.660156
361.217407	109011.601562
361.260803	33720.730469
363.233093	1067976.0
364.236511	78591.34375
371.23761	63371.039062
375.233307	102222.796875
377.247314	37092.628906
389.249908	135262.796875
409.291107	97745.679688
417.320892	28579.880859
427.300903	1717845.0
428.304688	135331.0
429.089905	478569.0
430.090912	171506.0
431.241913	55584.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119139
PEPMASS=162.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Carboxyindole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119139
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119139
SCANS=3837
54.237301	149607.40625
56.834801	181529.09375
63.022999	383848.90625
65.0383	2140033.0
89.0382	13911220.0
89.045097	1237407.0
90.0336	327481.5
90.045799	683925.125
91.053802	30695620.0
91.060997	2739777.0
91.064102	1192049.0
94.943001	192641.09375
102.5896	199376.40625
106.065002	251418.09375
116.049103	26426250.0
116.059196	1624756.0
116.063499	938378.625
117.0569	9432935.0
118.064697	68220672.0
118.075104	4184436.0
118.079498	2554281.0
119.059799	183248.40625
125.561996	169341.09375
134.059692	9330704.0
134.071793	441729.90625
139.850006	177806.09375
144.044006	11951260.0
144.058105	642222.625
148.075302	836251.6875
162.054703	39860352.0
162.071106	1504041.0
162.078094	1310197.0
176.070908	260638.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119141
PEPMASS=162.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Carboxyindole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119141
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119141
SCANS=3838
51.023399	366600.3125
58.112598	177678.0
61.172798	166988.296875
63.022999	386591.1875
65.038399	2371223.0
72.814102	225853.40625
89.0383	18346770.0
89.045197	1819169.0
90.033997	445123.8125
90.046204	1222261.0
91.054001	43401460.0
91.061096	3889463.0
91.064201	1568187.0
105.007103	186432.09375
106.065498	345093.40625
109.064598	279471.8125
116.049301	38543992.0
116.059502	2534601.0
116.063698	1254295.0
117.057098	14385530.0
117.067299	942198.3125
118.064903	80598256.0
118.075401	5063647.0
118.079697	2811594.0
134.059998	14873670.0
134.072693	698673.625
144.044296	16114250.0
144.058395	819582.1875
148.075699	1354710.0
162.054993	42556900.0
162.071503	1648873.0
162.078293	1338998.0
173.474396	231676.296875
178.398407	227968.40625
207.808502	199668.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119143
PEPMASS=162.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Carboxyindole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119143
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119143
SCANS=3839
56.340199	222221.09375
59.93	253689.296875
63.022999	533187.8125
65.0383	1924843.0
65.042397	580601.3125
71.536201	253495.796875
78.601997	242127.90625
83.0205	234998.296875
88.7724	277201.5
89.0383	13492820.0
89.044998	1335902.0
90.046097	873863.125
91.053902	33652112.0
91.061096	3066182.0
91.064102	1170795.0
106.065102	288979.90625
116.049202	28016570.0
116.059303	1746461.0
116.0634	1007501.0
117.056999	10610780.0
118.064903	54229600.0
118.075302	3452010.0
118.079597	1836451.0
134.059799	10915900.0
134.072006	548607.6875
144.044205	11231750.0
148.075699	1088102.0
161.376007	286743.5
162.054901	23966080.0
162.070999	895561.125
162.078201	777797.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119145
PEPMASS=162.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Carboxyindole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119145
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119145
SCANS=3840
63.022999	368008.6875
65.0383	1625474.0
81.698997	186738.703125
89.0383	12322350.0
89.045197	1110709.0
90.033798	311389.8125
90.046204	1002565.0
91.054001	25201840.0
91.061096	2406825.0
91.064201	790808.3125
107.800903	214455.09375
109.905296	192633.59375
116.049202	22494590.0
116.059402	1568504.0
116.064003	705683.875
117.056999	8733601.0
117.0672	598423.125
118.064903	57559472.0
118.075302	3716658.0
118.079697	1961091.0
134.059906	8643358.0
134.072098	436400.40625
134.736298	176172.59375
144.044205	9941533.0
148.075302	713914.375
162.054993	35199300.0
162.071304	1406475.0
162.078293	1097812.0
163.287292	198303.796875
168.582794	207832.59375
175.615295	198979.5
199.380707	203082.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119148
PEPMASS=162.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Carboxyindole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119148
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119148
SCANS=3841
54.591999	116398.296875
62.372501	122190.601562
63.023201	137556.203125
65.038399	956635.875
69.305496	129565.796875
89.0383	6401109.0
89.045097	573687.1875
90.033699	153068.59375
90.046097	389772.5
91.054001	13240090.0
91.061096	1193844.0
91.064201	476543.1875
116.049202	10074870.0
116.059502	662100.3125
117.057098	4321592.0
118.064903	20914440.0
118.075401	1343804.0
118.079697	681575.0
134.059906	3045017.0
144.044205	3841602.0
148.076096	242161.5
162.054993	11999070.0
162.070908	448194.0
162.0784	393956.3125
173.475693	623217.625
188.664398	144690.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119150
PEPMASS=162.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Carboxyindole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119150
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119150
SCANS=3842
51.5284	49888.769531
81.793503	47987.21875
89.038597	65287.210938
91.054497	184409.0
117.057198	144706.796875
118.064903	89845872.0
118.075302	5698121.0
118.079697	3261277.0
144.044205	3687739.0
162.054993	12441620.0
162.071304	477362.5
162.0784	399208.8125
176.070496	64046.859375
189.117096	50663.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119152
PEPMASS=175.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
INCHIAUX=OCDGBSUVYYVKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119152
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119152
SCANS=3843
50.0154	47094.628906
51.022999	149598.59375
51.025902	9966.900391
52.0186	18206.740234
53.038601	23371.630859
59.781101	11654.540039
62.015701	17048.640625
63.023499	41578.871094
74.015198	10110.589844
74.069397	9445.410156
75.0233	16598.849609
76.031403	19483.529297
77.038399	756235.875
77.043999	73230.90625
77.0466	36132.011719
89.039803	14465.879883
94.041397	19722.960938
95.048897	2732400.0
95.056503	256609.5
95.059799	102588.101562
101.039398	14070.75
102.046204	293924.09375
102.054703	21327.470703
103.054001	6368503.0
103.0625	547662.875
103.066399	231781.90625
104.0494	55944.050781
105.044502	1436028.0
105.053299	106527.203125
105.057198	45938.300781
128.0495	985320.375
128.0616	61749.589844
129.045593	33227.738281
129.057404	129589.296875
130.064896	79341952.0
130.076797	4705680.0
130.081894	2757293.0
146.059906	545953.625
146.073807	21574.859375
175.076904	19119.300781
202.076996	730.299988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119154
PEPMASS=175.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
INCHIAUX=OCDGBSUVYYVKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119154
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119154
SCANS=3844
50.0154	48040.929688
51.0229	132530.296875
51.0257	9139.139648
52.018398	16321.610352
53.038601	20777.240234
58.2258	7682.399902
59.8172	15809.490234
62.015499	16672.539062
63.0233	43927.679688
75.023201	23820.300781
76.031303	22892.439453
77.038399	702946.3125
77.0439	68075.96875
89.039497	14144.089844
94.0411	26348.740234
95.048798	2878247.0
95.056396	260129.703125
95.0597	99214.742188
102.046097	305655.0
102.054604	22411.050781
103.053902	6547173.0
103.062401	548808.375
103.066299	224796.5
104.049301	59451.800781
105.044403	1525817.0
105.0532	113637.898438
105.057098	47854.109375
119.050499	14627.929688
128.049393	978222.625
128.061493	61745.539062
129.045197	37911.988281
129.057404	127991.296875
129.634094	19885.810547
130.064804	76900144.0
130.076706	4487730.0
130.081802	2497591.0
146.059799	564776.8125
146.074005	24191.019531
202.076904	744.080017
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119156
PEPMASS=175.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
INCHIAUX=OCDGBSUVYYVKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119156
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119156
SCANS=3845
50.0154	47177.78125
51.0229	126265.796875
52.018398	11649.530273
52.030998	10329.049805
53.038601	19833.929688
59.794201	10242.599609
62.015499	18629.630859
63.023201	35815.109375
74.015297	13328.360352
75.023003	26347.380859
76.031502	24670.759766
77.038399	681927.0
77.043999	61968.730469
89.039803	12428.049805
94.0411	34256.890625
95.048798	2697952.0
95.056396	241746.90625
95.0597	90458.070312
102.046097	296177.40625
102.054497	20491.060547
103.053902	6172769.0
103.062401	507538.6875
103.0662	216926.296875
104.0494	44935.570312
105.044403	1543723.0
105.0532	114636.601562
105.056999	46272.800781
128.049393	947293.3125
128.061493	64005.820312
129.045303	37554.160156
129.057297	147175.796875
130.064697	77343936.0
130.076706	4437377.0
130.081802	2572826.0
146.059799	579516.3125
146.073898	23250.839844
175.076706	18748.939453
202.076996	723.340027
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119158
PEPMASS=175.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
INCHIAUX=OCDGBSUVYYVKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119158
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119158
SCANS=3846
50.015202	31019.740234
51.022701	119636.101562
52.018299	19416.330078
53.038399	23882.130859
55.891899	8101.75
59.821899	11836.780273
62.015301	9988.150391
63.023201	37875.261719
69.252502	9808.570312
74.663696	9150.929688
75.022903	16619.939453
76.030899	16419.779297
77.038101	536057.1875
77.043701	49645.960938
89.039001	12223.0
94.040802	28728.900391
95.0485	2497698.0
95.056099	223455.796875
95.059303	87728.0
97.052803	14228.049805
101.039001	12544.490234
102.0457	299617.6875
102.0541	20967.740234
103.053497	5765983.0
103.061996	474055.0
103.065804	199050.0
104.048897	47879.539062
105.043999	1485375.0
105.052803	106751.296875
105.056503	46616.191406
128.048904	877878.875
128.061005	51585.128906
129.0448	37434.53125
129.0569	114477.703125
129.632599	34931.089844
130.064194	71511640.0
130.076202	4153963.0
130.081299	2297115.0
130.498795	28390.359375
146.059204	553607.3125
146.073303	20647.769531
175.076096	21079.050781
202.075897	851.929993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119160
PEPMASS=175.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
INCHIAUX=OCDGBSUVYYVKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119160
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119160
SCANS=3847
50.0154	34204.398438
51.022999	100625.5
52.018501	16239.980469
53.038502	14183.019531
53.870701	7985.359863
61.223499	8058.930176
62.0154	10375.320312
63.023399	34716.808594
68.635597	9669.139648
74.015297	11244.450195
75.023003	13875.650391
76.031197	16399.460938
77.038399	478478.3125
77.043999	40517.761719
94.041199	19389.449219
95.048798	2280426.0
95.056503	200176.09375
95.0597	73678.453125
101.039803	14175.089844
102.046204	244563.796875
102.054497	20006.849609
103.053902	5315310.0
103.062401	418313.59375
103.0662	185882.203125
104.049301	47109.761719
105.044403	1341921.0
105.0532	96176.328125
105.057098	39947.0
128.049393	854238.8125
128.061493	55629.53125
129.045502	34767.261719
129.057297	128681.0
129.633408	26210.919922
130.064804	66765560.0
130.076797	3679633.0
130.081802	2211200.0
130.5	22707.900391
146.059799	483765.59375
146.074097	21471.720703
160.051697	17908.089844
175.076599	18511.730469
202.077606	725.659973
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119162
PEPMASS=175.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
INCHIAUX=OCDGBSUVYYVKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119162
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119162
SCANS=3848
50.015499	39720.789062
51.0205	25171.730469
51.022999	333730.90625
52.018799	19184.919922
53.0387	26765.859375
63.0233	23640.679688
75.023399	21008.720703
76.031197	18101.099609
77.038597	3766258.0
89.038696	23498.75
91.053802	17311.369141
95.049103	4665687.0
101.038803	44100.339844
102.046501	576209.5
103.054298	10907430.0
104.0495	92331.132812
105.0448	1488611.0
118.065201	151777.703125
119.0494	17497.230469
128.049896	1449275.0
129.045593	30071.699219
129.057693	137805.5
129.653198	39538.808594
130.065201	95592048.0
130.479095	41377.058594
131.068802	34156.929688
146.060303	655568.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119163
PEPMASS=175.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
INCHIAUX=OCDGBSUVYYVKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119163
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119163
SCANS=3849
50.015499	38207.210938
51.0205	20784.410156
51.022999	379534.5
53.0387	29233.640625
61.602798	12480.730469
62.0158	16974.640625
63.023602	27437.900391
74.015198	11377.450195
75.022903	20618.710938
76.031303	18512.599609
77.038498	4108369.0
89.038597	24647.630859
91.053703	23605.580078
95.049103	5273362.0
101.038399	61328.121094
102.046501	639653.6875
102.764198	23708.720703
103.054199	12556620.0
103.3396	21637.449219
104.0495	114101.601562
105.0448	1636497.0
118.065102	144638.09375
128.049805	1517412.0
129.045593	31393.949219
129.057693	163577.09375
129.651596	121402.203125
129.664307	92195.367188
129.822601	20464.539062
129.887207	31984.869141
130.065094	105912600.0
130.468094	86675.976562
130.480804	131262.59375
131.068695	40245.539062
146.060303	717505.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119165
PEPMASS=175.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
INCHIAUX=OCDGBSUVYYVKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119165
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119165
SCANS=3850
50.015701	43951.820312
51.023102	351723.59375
52.0187	20768.820312
53.038799	18444.759766
63.023701	44674.070312
64.031403	11464.790039
67.764603	14500.320312
75.022797	22335.730469
76.031403	19487.75
77.038597	4079395.0
95.049202	5105579.0
101.038399	53501.078125
102.0467	617956.3125
103.054398	12313230.0
104.049797	87639.882812
105.044899	1643025.0
118.0653	167212.0
119.047997	15421.360352
128.050003	1506775.0
129.045395	48094.679688
129.057693	183835.203125
129.650604	23002.949219
129.662201	73245.648438
129.887299	25193.380859
130.065308	104853000.0
130.470398	62099.46875
130.482498	32201.939453
131.069397	42494.519531
146.060394	698472.875
202.077805	482.049988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119166
PEPMASS=175.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
INCHIAUX=OCDGBSUVYYVKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119166
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119166
SCANS=3851
50.0154	39896.171875
51.0205	25630.369141
51.022999	395176.8125
52.018799	20867.140625
53.038601	39481.53125
58.458302	15115.650391
62.015598	14094.620117
63.0201	14159.219727
63.023602	43534.800781
74.0158	13011.980469
75.022903	23512.769531
76.031303	24335.720703
77.038498	4392308.0
89.038399	18916.259766
91.053596	23488.960938
95.049004	5636495.0
101.038498	52406.71875
102.046402	664006.8125
102.768898	26743.900391
103.054199	13412410.0
103.339798	18394.25
103.347397	22882.759766
104.0494	104021.296875
105.044701	1818879.0
106.041298	15867.110352
106.042603	16560.390625
118.065102	185613.5
119.049896	18673.669922
128.049698	1702136.0
129.045197	39777.789062
129.057602	212861.703125
129.650696	99520.273438
129.663193	143954.59375
129.855698	57241.578125
129.861893	64062.078125
129.879593	22018.929688
129.887405	45873.820312
130.065002	109510096.0
130.256897	48396.980469
130.281693	64411.898438
130.468903	126201.296875
130.481598	127501.601562
131.069199	35483.429688
146.060104	783982.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119168
PEPMASS=175.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
INCHIAUX=OCDGBSUVYYVKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119168
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119168
SCANS=3852
51.023102	21906.869141
54.280102	8929.719727
55.706902	9281.320312
58.542301	9229.759766
63.705101	7268.040039
77.039001	44651.78125
128.049896	12810.660156
129.057297	51348.71875
129.651398	20140.699219
129.662903	22925.210938
129.681793	38300.628906
129.816696	20159.439453
129.855499	56967.078125
129.861893	151543.796875
129.874207	1215015.0
129.906403	32348.960938
130.064697	49638512.0
130.210495	16803.080078
130.230606	19206.269531
130.242798	43541.851562
130.249603	230835.296875
130.2621	1061240.0
130.273804	43997.058594
130.457199	21760.320312
130.479599	19268.470703
175.122604	282688.09375
202.076996	623.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119170
PEPMASS=175.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
INCHIAUX=OCDGBSUVYYVKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119170
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119170
SCANS=3853
50.054298	10372.099609
51.023102	13004.389648
57.255901	9614.25
58.532101	9577.570312
59.027901	10472.019531
68.813904	11970.719727
70.1745	10059.419922
72.694397	10806.610352
77.0392	41787.988281
129.057404	53552.628906
129.6521	48934.191406
129.678101	33025.269531
129.7966	13071.339844
129.817307	17508.449219
129.830093	52660.679688
129.838303	28490.480469
129.848206	125568.898438
129.854996	47708.230469
129.860397	93002.070312
129.872696	1026011.0
129.890594	55883.699219
129.906998	58643.421875
129.927094	34491.878906
129.943298	33080.671875
129.955002	39398.460938
129.9758	79292.359375
130.065094	52230120.0
130.169098	36568.898438
130.181503	35604.199219
130.197693	22283.810547
130.209305	43134.039062
130.217606	53470.960938
130.233704	68376.921875
130.242096	56292.691406
130.251694	356797.1875
130.264297	777254.8125
130.274994	35563.519531
130.277405	53368.160156
130.288696	52577.550781
130.306793	28913.910156
130.449707	21416.339844
130.467896	27261.390625
130.479706	31541.580078
175.123001	171652.203125
202.077499	766.73999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119172
PEPMASS=175.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
INCHIAUX=OCDGBSUVYYVKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119172
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119172
SCANS=3854
50.015301	10937.089844
51.023102	13504.240234
58.541901	18014.810547
77.039101	49199.679688
128.049698	25431.109375
129.057297	60794.300781
129.651093	70990.632812
129.663605	66033.960938
129.677307	29426.880859
129.823502	20137.179688
129.847595	32564.150391
129.855698	147102.0
129.872696	1142342.0
129.892395	43022.378906
129.914597	33331.859375
129.925293	20375.490234
129.953293	36199.921875
130.064896	57327872.0
130.1978	18372.919922
130.210205	38045.730469
130.219406	16569.650391
130.2323	39712.878906
130.242798	81389.773438
130.251694	263663.8125
130.264206	895483.8125
130.278397	50634.671875
130.449402	20968.75
130.459702	16801.919922
130.468094	65125.070312
130.480804	86339.84375
175.122894	299087.5
202.078094	821.640015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119174
PEPMASS=175.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
INCHIAUX=OCDGBSUVYYVKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119174
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119174
SCANS=3855
50.015499	13794.660156
51.023399	28589.169922
54.1665	12297.860352
58.5201	12149.860352
58.5238	21149.490234
63.023201	15868.120117
77.0392	66277.09375
80.638199	14517.929688
128.050507	21081.949219
129.057495	68952.8125
129.651199	64230.691406
129.663605	77476.703125
129.855194	26232.769531
129.868896	33067.230469
130.065308	62706580.0
130.268707	27019.119141
130.468796	72358.898438
130.481598	68833.5
175.123306	291639.3125
202.078201	539.940002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119175
PEPMASS=175.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)Cc1c[nH]c2c1cccc2
INCHI=InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
INCHIAUX=OCDGBSUVYYVKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119175
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119175
SCANS=3856
50.015499	20310.169922
51.0233	20175.410156
58.548401	16420.509766
58.551399	15842.139648
58.661098	12518.679688
63.0233	15626.120117
65.517097	13382.080078
76.238998	14793.25
77.039101	58117.128906
83.288696	14712.660156
89.038803	19287.949219
119.213501	16591.900391
128.050003	18457.759766
129.057404	71661.640625
129.651199	76796.40625
129.663696	63378.121094
129.677307	32322.179688
129.804306	24054.939453
129.822296	19079.369141
129.843201	46965.828125
129.847702	29326.289062
129.855392	170402.796875
129.872696	1234267.0
129.882706	70857.78125
129.893097	29701.300781
129.905106	30050.529297
129.916107	43666.800781
130.065002	68054472.0
130.219498	31379.849609
130.232697	48852.839844
130.245605	167984.5
130.252197	153763.09375
130.264297	1079172.0
130.280594	66207.203125
130.4496	16493.910156
130.460495	37939.808594
130.468201	56783.539062
130.480804	82049.710938
175.123093	133053.296875
176.124603	16815.380859
202.077698	883.169983
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119177
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119177
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119177
SCANS=3857
51.9814	4548504.0
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55.0574	7744705.0
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57.069698	12788850.0
60.245998	4434205.0
65.038902	5504553.0
67.054001	88908008.0
67.058403	12515210.0
69.033203	49302340.0
69.069603	58129500.0
69.074203	8488558.0
76.974297	4534519.0
79.053902	92556224.0
79.059502	10383710.0
81.033501	5189301.0
81.069603	347838016.0
81.0756	39586448.0
83.049103	9745463.0
83.085297	19129020.0
91.054001	85222176.0
91.060898	6519132.0
93.069603	142410496.0
93.076797	14247200.0
95.048897	42604392.0
95.056198	8749170.0
95.085197	119596600.0
97.064499	69913856.0
97.101303	5498604.0
103.227997	4474543.0
105.044502	20721220.0
105.069603	75683424.0
107.048897	18306470.0
107.085297	91426400.0
107.629997	4832402.0
109.064499	39274100.0
109.100899	99974872.0
111.080101	148532608.0
111.0895	10873610.0
115.054497	8315809.0
117.069603	22785120.0
119.059998	6427629.0
119.085297	66783160.0
121.0644	43298928.0
121.100899	90178496.0
121.111504	6452988.0
123.0802	53737400.0
123.116501	81689488.0
125.095901	22331770.0
128.062302	9037524.0
129.070404	7829348.0
130.077896	5892716.0
131.085403	36921480.0
133.100906	37472100.0
135.0802	118156600.0
135.116592	53834300.0
137.095901	43419300.0
141.685104	4650204.0
143.086395	11246040.0
145.100998	77515008.0
147.080597	6517262.0
147.117401	10858010.0
149.095901	113204400.0
149.132294	22176280.0
151.111603	14263780.0
159.116592	52835288.0
161.095901	21100610.0
161.132401	59274792.0
163.111603	237378592.0
173.132797	19783750.0
173.147705	5385174.0
173.476898	13583790.0
175.147903	20942780.0
176.119598	20337280.0
177.127304	32684000.0
177.163895	21789610.0
189.128494	5013921.0
191.180603	6464627.0
196.542297	4540157.0
201.163696	85227584.0
219.1745	779544192.0
219.211594	22412620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119179
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119179
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119179
SCANS=3858
50.450401	6773453.0
52.307499	6699887.0
53.0387	9917075.0
55.017899	11471970.0
55.0541	49289740.0
55.057301	10685240.0
57.069901	10864690.0
65.038498	5440863.0
67.053902	103445800.0
67.058403	14153910.0
69.033203	48445328.0
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69.069603	54470660.0
71.048897	5956629.0
72.897697	6206381.0
75.555397	6381245.0
79.053902	115648200.0
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81.069603	386223296.0
81.075699	42030808.0
83.049103	10867360.0
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83.090302	8188531.0
84.317902	6139559.0
91.054001	83314440.0
93.069603	160395904.0
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219.1996	27831470.0
224.351196	6093695.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119181
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119181
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119181
SCANS=3859
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219.174393	797292416.0
219.199493	28691640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119182
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119182
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119182
SCANS=3860
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219.174698	795328320.0
219.199799	26421210.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119184
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119184
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119184
SCANS=3861
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219.174301	584101632.0
219.210999	15504720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119186
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119186
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119186
SCANS=3862
55.054199	1326840.0
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204.151993	1608514.0
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219.174606	13284400.0
224.246399	1469046.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119187
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119187
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119187
SCANS=3863
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219.175095	12712310.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119189
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119189
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119189
SCANS=3864
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198.800003	7268639.0
201.163803	457412800.0
219.1745	18778040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119191
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119191
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119191
SCANS=3865
73.3069	6477848.0
81.069603	26240080.0
93.069702	22976220.0
95.085197	56394952.0
97.064499	21303270.0
99.764297	6552056.0
105.069504	26037610.0
107.085197	40583680.0
109.064903	13022620.0
109.1008	54981328.0
111.080101	53243392.0
119.085098	51051540.0
121.064796	12370010.0
121.1008	35106800.0
123.080101	22877370.0
123.116501	48056480.0
125.095802	18681810.0
131.085602	20329420.0
133.100693	19090620.0
134.506897	6816125.0
135.0802	124869000.0
135.116501	74071848.0
137.0961	21943860.0
139.111496	7631005.0
145.100998	100380400.0
147.117599	13541420.0
149.095901	116436400.0
149.132294	28125810.0
159.116699	84192472.0
161.132294	149016000.0
163.111603	409783296.0
163.128098	17543480.0
173.132599	44305720.0
173.498398	25261590.0
175.148102	37350760.0
177.127197	43481060.0
177.163803	29347580.0
191.180099	15090730.0
201.163696	299011904.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119193
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119193
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119193
SCANS=3866
57.166302	3939362.0
57.170101	3600029.0
57.215698	3324805.0
76.9123	4683356.0
81.069504	17621440.0
93.07	7872054.0
95.085197	25012790.0
97.064697	13677170.0
105.07	9111382.0
107.085098	21914380.0
109.064102	5518328.0
109.100899	30909580.0
111.080101	32019830.0
119.085403	29652920.0
121.0653	7557236.0
121.100998	15974390.0
121.109802	4120370.0
123.080498	13517430.0
123.1166	22737580.0
125.095703	11030440.0
131.085495	8082856.0
133.1017	6910015.0
135.0802	70020784.0
135.116501	36907280.0
137.095703	11057330.0
145.101105	48619888.0
147.116898	6842744.0
148.919098	4403990.0
149.095901	63567620.0
149.132507	10478930.0
159.116806	46918072.0
161.132294	87618728.0
163.111603	194907904.0
173.132599	24745910.0
175.148102	18200240.0
177.127106	19669300.0
177.164001	11965840.0
191.179199	11271860.0
201.163895	162812800.0
205.856995	3987791.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119194
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119194
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119194
SCANS=3867
53.0023	16752.130859
53.038502	86285.648438
55.017799	130665.296875
55.054199	559416.125
56.040798	11566.55957
57.033401	33386.570312
57.069901	105079.796875
65.038498	70512.828125
67.0541	935956.1875
69.029099	26579.25
69.033302	434339.40625
69.069702	499790.59375
71.048798	25073.960938
77.038399	50102.300781
78.046204	13507.509766
79.054001	980259.3125
81.033203	30703.140625
81.069702	3305747.0
83.049004	87508.65625
83.085403	156310.5
85.064598	23441.269531
88.647697	12086.339844
91.054001	682433.375
93.069702	1302570.0
94.677902	10364.30957
95.048897	321377.90625
95.085297	922820.875
96.056602	11508.959961
97.064598	660641.6875
97.100998	51171.761719
103.0541	50827.488281
105.044601	119563.5
105.069702	631000.375
106.041	17781.160156
107.048897	128988.796875
107.085403	787339.1875
108.057198	20125.720703
109.064598	254196.203125
109.092102	14219.089844
109.100998	835993.875
111.0802	1205153.0
115.054001	39941.660156
116.061699	36648.410156
117.069702	160575.5
118.065201	20492.519531
119.060204	28281.599609
119.085297	554122.375
120.838997	12226.580078
121.064598	331347.0
121.100998	627370.3125
122.072197	22583.070312
122.497498	13435.339844
123.0802	422940.6875
123.1166	681857.375
125.096001	136089.59375
128.062195	26293.080078
129.069702	51803.0
130.077606	56952.769531
131.085403	247117.296875
133.064407	31394.859375
133.100998	271637.3125
133.111496	10754.639648
135.080307	798384.3125
135.116592	405077.6875
137.095795	344983.3125
139.111694	53168.140625
143.085205	48712.339844
144.092896	25584.900391
145.100906	472116.3125
147.080307	37172.75
147.116302	66388.929688
149.095901	747747.625
149.132294	161329.203125
151.111893	64389.460938
157.101105	14425.269531
159.116699	326734.3125
161.0961	106185.398438
161.132294	434318.40625
162.103806	16713.859375
163.111603	1315889.0
173.132095	137144.5
173.498398	21537.730469
175.147995	95200.84375
176.119202	80206.359375
177.127197	165685.703125
177.163498	109279.5
189.127197	19005.169922
191.179504	50459.960938
201.163605	354478.6875
219.174103	2155797.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119195
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119195
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119195
SCANS=3868
53.038601	152651.5
55.017799	281338.90625
55.054199	894825.0
57.069901	201108.5
65.038399	116976.296875
67.054199	1834818.0
69.033401	821489.3125
69.069801	1024530.0
71.015297	50115.910156
71.469803	49657.550781
77.038597	102531.5
79.054199	1745906.0
81.069801	6200217.0
83.049103	171408.796875
83.085403	349866.59375
91.0541	1225232.0
93.069801	2296805.0
95.049004	643014.875
95.085403	1552049.0
97.064697	1104003.0
97.100998	51806.738281
105.024696	45130.660156
105.044701	236335.40625
105.069801	1087020.0
106.040703	47598.660156
107.049103	230940.59375
107.085503	1359515.0
109.064697	384484.09375
109.101196	1474183.0
111.080399	2008610.0
111.089203	105746.703125
113.7911	44300.019531
115.054199	133763.59375
115.0774	55782.820312
117.069603	265398.90625
119.085403	999870.3125
121.064697	546975.1875
121.101097	1193784.0
123.080399	651326.625
123.116798	1229041.0
125.096001	238850.203125
129.069595	136523.5
130.077606	117904.296875
131.085403	549672.375
133.101196	534141.1875
135.080399	1325764.0
135.116699	612719.375
137.095993	590697.875
143.084793	77649.921875
145.101105	855047.1875
147.080597	93026.882812
147.116592	174149.203125
149.095993	1220639.0
149.132507	250158.40625
151.111603	86226.546875
159.116806	549533.1875
161.095993	227277.59375
161.132401	627903.1875
163.111694	2235740.0
173.132507	191297.40625
173.518005	53719.851562
175.148102	126032.898438
176.119095	85735.226562
177.127502	265167.5
177.163193	210020.09375
189.128494	60846.03125
201.163803	520611.1875
219.174301	3157442.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119196
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119196
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119196
SCANS=3869
53.038799	104272.101562
55.0177	142308.296875
55.0541	509087.1875
55.7495	94076.890625
67.054001	921768.8125
69.033203	431987.3125
69.069702	693602.375
79.0541	1321829.0
81.069702	4050880.0
83.085297	180535.796875
91.054001	769501.0
93.069702	1504036.0
95.048897	472178.8125
95.085197	1076497.0
97.064598	709509.8125
105.044403	108626.398438
105.069702	839812.125
107.0494	124140.296875
107.085403	1048267.0
109.064499	287410.8125
109.100899	802176.125
111.072403	107471.203125
111.080299	1328418.0
117.07	136142.796875
119.085297	577793.8125
121.064499	324502.90625
121.100899	729196.875
123.0802	392403.3125
123.116798	701995.3125
125.096298	155100.796875
131.085297	310147.1875
133.101196	316240.59375
135.080307	811932.375
135.116501	387306.0
136.076004	92535.640625
137.095703	314962.09375
145.100998	555938.8125
147.116592	112816.703125
149.095993	871489.875
159.116501	358608.5
161.095795	115206.796875
161.132706	462217.09375
163.111694	1521779.0
175.147995	203123.703125
175.549301	100633.296875
177.127304	217575.5
177.163101	94156.9375
201.164307	478884.8125
219.1745	1935189.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119197
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119197
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119197
SCANS=3870
55.017899	62443.628906
55.054199	297429.09375
57.069901	75116.742188
67.0541	549768.3125
69.033302	265021.1875
69.069702	290407.59375
79.054001	523119.6875
81.069702	1929064.0
83.048897	57152.550781
83.085602	126178.203125
91.0541	372800.8125
93.069801	786233.375
95.048897	191535.5
95.085297	556391.375
97.064697	401507.5
103.762802	49709.5
105.069801	403392.59375
107.049004	58283.78125
107.085602	412446.3125
109.064903	144157.0
109.101097	442348.40625
111.080299	799955.625
119.085503	359610.40625
119.347603	45538.21875
121.064903	205720.203125
121.101097	417076.6875
123.080299	201432.796875
123.116898	424772.6875
125.096397	88769.632812
131.085098	203305.0
131.876297	46992.820312
133.100906	180124.703125
135.080307	426598.0
135.116699	189865.203125
137.095993	186254.59375
145.100906	265397.5
149.096207	478839.6875
149.133606	87669.40625
159.116898	223366.703125
161.095993	76553.359375
161.132507	217573.0
163.111801	812153.875
173.497498	109689.101562
177.163406	56064.539062
201.164307	189302.0
219.174698	1152659.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119198
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119198
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119198
SCANS=3871
53.038601	39724.480469
55.017601	57424.320312
55.054001	242725.5
55.1409	27685.669922
57.069801	47072.0
67.053902	389615.6875
69.033203	181647.09375
69.069603	278970.3125
79.054001	458223.90625
81.069603	1565032.0
83.085297	82295.09375
91.053902	289715.09375
93.069603	566273.875
95.048897	114227.101562
95.085197	457197.59375
97.0644	224860.796875
103.054298	44708.851562
105.044601	46193.179688
105.069603	212698.0
107.048698	32422.859375
107.085297	328839.5
109.064499	127685.101562
109.100899	327658.5
111.071999	47599.679688
111.0802	554494.875
117.069702	128723.703125
119.085098	250644.90625
121.064598	124550.898438
121.100899	241947.296875
123.080101	174095.296875
123.116501	327426.3125
125.095497	45066.738281
131.085403	147038.59375
133.100906	110827.703125
135.080093	322154.0
135.116302	172175.09375
137.095795	117731.601562
145.101105	199003.59375
147.116501	34932.640625
149.0961	346421.90625
149.132095	50686.648438
159.117004	168573.5
161.0961	51466.570312
161.132294	176221.203125
163.111603	483518.59375
173.132401	52138.5
173.812393	30939.490234
176.119507	41914.839844
177.126907	89863.820312
201.163895	157278.296875
219.174393	690969.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119199
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119199
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119199
SCANS=3872
67.054001	101208.601562
69.033401	34936.390625
73.923203	28579.589844
79.054298	61661.238281
81.069603	453635.1875
83.085297	118387.703125
83.553902	28504.640625
86.506104	28846.890625
91.054298	38726.910156
93.069603	277830.90625
95.048698	34246.398438
95.085197	932368.625
97.064499	376279.6875
97.101097	32094.070312
105.069702	305809.40625
107.085297	507456.8125
109.064598	142369.09375
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111.0802	755855.3125
119.085197	658230.375
121.064796	147145.59375
121.100998	417183.90625
123.080299	343165.40625
123.107399	42155.710938
123.1166	672787.8125
125.095901	257375.703125
131.085403	214511.0
133.100906	201795.90625
135.0802	1650015.0
135.105103	49330.730469
135.116501	836493.0
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139.111603	105791.398438
145.100998	1116472.0
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149.095901	1332877.0
149.132294	261419.90625
149.3367	31452.429688
151.112198	57551.550781
158.858505	45832.460938
159.116699	1113811.0
161.132401	1907948.0
161.403305	29409.880859
162.844299	85186.703125
163.111496	4715325.0
163.388397	89523.328125
164.502106	25446.339844
173.132294	507562.8125
175.147903	510460.40625
176.119507	72243.648438
177.127197	500548.0
177.163696	383777.40625
191.179504	288558.1875
200.777802	27897.669922
200.796402	63108.101562
201.163803	3589625.0
201.542404	76995.726562
219.175507	77295.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119200
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119200
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119200
SCANS=3873
67.054398	53183.839844
74.794098	47113.039062
81.069603	208884.59375
93.069603	114635.398438
95.085197	446174.40625
97.064598	184063.0
104.656998	43431.289062
105.069603	108156.398438
107.085197	170452.59375
109.100998	363137.3125
111.0802	318279.6875
116.961403	50095.230469
119.085403	232433.5
121.064598	64697.648438
121.1007	169178.703125
123.080002	120588.601562
123.116798	203782.0
125.096397	97540.539062
131.085297	67831.523438
133.101395	90792.046875
135.0802	638033.6875
135.116699	290515.3125
137.095596	121254.0
145.100998	427875.6875
147.117294	62070.730469
149.095993	659516.3125
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159.116806	388720.0
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163.111603	1918854.0
173.132599	217991.703125
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177.127106	206128.296875
177.163193	136109.40625
180.867203	58280.378906
191.179398	98169.476562
201.163696	1227856.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119201
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119201
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119201
SCANS=3874
79.054604	28118.25
81.069801	83217.34375
83.085403	38692.890625
84.946899	22202.119141
93.07	46024.75
93.632401	26872.289062
95.085403	258401.09375
97.064796	87676.046875
105.069801	71315.742188
107.085503	119972.203125
109.065002	42662.011719
109.101097	201637.0
111.080498	180384.5
119.085503	183104.0
121.064903	23637.650391
121.101097	119199.796875
123.080399	100662.296875
123.116798	145550.59375
125.096001	68871.5625
131.085297	44598.058594
133.101196	52499.019531
135.080505	453120.0
135.116806	208023.09375
137.096207	87115.539062
139.204407	21346.189453
145.101196	255808.796875
147.116302	47746.960938
147.614197	23737.769531
149.096207	322469.1875
149.132507	69755.273438
159.117004	318763.90625
161.132599	421503.59375
162.841797	28460.519531
163.111801	1186376.0
163.388901	31997.160156
164.921494	23881.740234
173.132599	103689.601562
175.147995	104434.0
177.127396	141165.796875
177.163803	81959.59375
183.190796	22080.710938
191.179794	51393.039062
201.163803	872367.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119202
PEPMASS=219.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Nootkatone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
INCHIAUX=WTOYNNBCKUYIKC-JMSVASOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119202
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119202
SCANS=3875
67.054298	22564.919922
69.0336	11910.089844
71.015999	11654.780273
75.083397	9543.839844
79.054398	14856.459961
81.069801	105208.796875
83.085503	27394.029297
93.069801	58660.0
95.085403	236939.796875
97.064697	83479.679688
103.250298	12975.490234
105.069801	76364.203125
106.902702	9559.830078
107.085503	166400.90625
107.8787	9647.80957
109.064598	41512.910156
109.101097	230550.09375
111.080299	190862.5
117.8368	10998.120117
119.085403	167235.203125
121.064697	34848.878906
121.101097	96584.492188
123.0802	90306.773438
123.116699	167804.5
125.095901	64652.410156
131.085403	48242.148438
133.100906	45977.089844
135.080307	389544.40625
135.116699	227370.40625
137.095703	79418.140625
139.111496	19389.019531
145.100998	266942.90625
147.116806	58447.46875
147.444305	13637.830078
149.095993	336321.3125
149.132599	48314.488281
151.112106	18722.779297
159.116806	255548.5
161.132294	466690.40625
161.404007	12207.330078
162.842407	23607.189453
163.111603	1084666.0
163.388	18827.519531
165.990402	10088.030273
173.132294	132543.0
174.636398	9796.94043
175.147903	112347.5
175.457108	9199.549805
176.119293	12066.150391
177.127304	116288.796875
177.143997	13003.660156
177.147003	12180.349609
177.163895	94003.132812
191.179398	64633.859375
194.106094	10627.429688
199.144394	10511.370117
200.794495	20982.740234
201.163696	900993.1875
201.542999	22638.169922
219.174606	13882.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119203
PEPMASS=313.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00003651 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
INCHI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
INCHIAUX=VRRHHTISESGZFN-RKFFNLMFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119203
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119203
SCANS=3876
50.515099	2679846.0
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105.0439	4772140.0
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118.306602	3270799.0
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121.1007	12194470.0
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175.111801	2968716.0
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187.148407	4046476.0
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191.142197	12002210.0
195.118301	5136655.0
197.131699	8416254.0
199.147995	8074278.0
201.130295	3469218.0
203.144302	3892221.0
205.158493	30583280.0
209.132996	4063008.0
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213.1642	4634469.0
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221.132706	3027075.0
225.163696	6061265.0
231.175003	5490559.0
237.164001	7762370.0
251.180405	4008554.0
253.194794	27405230.0
255.175003	6187153.0
269.191711	3797257.0
271.205994	21527010.0
277.195587	11186320.0
295.205811	57095260.0
313.216309	531188704.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119204
PEPMASS=313.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00003651 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
INCHI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
INCHIAUX=VRRHHTISESGZFN-RKFFNLMFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119204
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119204
SCANS=3877
55.0546	4585277.0
56.451199	3825490.0
58.352299	4060812.0
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277.196198	11522260.0
295.20639	53700760.0
313.216797	631574528.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119205
PEPMASS=313.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00003651 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
INCHI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
INCHIAUX=VRRHHTISESGZFN-RKFFNLMFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119205
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119205
SCANS=3878
51.913502	4028779.0
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205.158798	35446020.0
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269.190704	5284111.0
271.205811	19911620.0
277.19809	9770745.0
295.205994	60370848.0
313.216614	590519488.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119206
PEPMASS=313.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00003651 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
INCHIAUX=VRRHHTISESGZFN-RKFFNLMFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119206
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119206
SCANS=3879
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277.195312	11551180.0
295.20639	41136360.0
313.216705	476584608.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119207
PEPMASS=313.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00003651 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
INCHI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
INCHIAUX=VRRHHTISESGZFN-RKFFNLMFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119207
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119207
SCANS=3880
55.0177	4747468.0
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295.206085	29202960.0
313.216705	292937888.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119208
PEPMASS=313.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00003651 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
INCHI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
INCHIAUX=VRRHHTISESGZFN-RKFFNLMFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119208
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119208
SCANS=3881
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225.127197	4446155.0
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235.1483	7757536.0
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277.195587	63556960.0
278.19751	1034487.0
285.22049	1104086.0
295.206299	294395392.0
296.209808	2837012.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119209
PEPMASS=313.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00003651 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
INCHI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
INCHIAUX=VRRHHTISESGZFN-RKFFNLMFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119209
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119209
SCANS=3882
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225.127396	8665520.0
225.164001	11327210.0
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271.205902	147682208.0
277.195709	98117984.0
295.206207	467734496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119210
PEPMASS=313.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00003651 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
INCHI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
INCHIAUX=VRRHHTISESGZFN-RKFFNLMFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119210
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119210
SCANS=3883
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295.206512	262128896.0
296.209808	6898087.0
303.985504	4190127.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119211
PEPMASS=313.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00003651 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
INCHI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
INCHIAUX=VRRHHTISESGZFN-RKFFNLMFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119211
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119211
SCANS=3884
82.541397	3259785.0
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295.16861	5872613.0
295.206512	103043296.0
296.209503	3788437.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119212
PEPMASS=313.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00003651 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
INCHI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
INCHIAUX=VRRHHTISESGZFN-RKFFNLMFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119212
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119212
SCANS=3885
81.930199	671001.8125
86.741997	641518.375
97.0644	4972645.0
97.785797	860519.375
109.064301	2842269.0
109.071999	856169.625
133.101303	1092808.0
145.100906	1312249.0
159.115997	1307458.0
163.112305	1155127.0
173.132996	1240784.0
177.127304	699654.0
189.127808	947203.125
191.143005	1307968.0
205.158997	4731769.0
211.148407	1112211.0
217.1586	7716950.0
231.174606	2525525.0
235.1492	1086537.0
237.162903	1281652.0
239.144501	1400920.0
251.180206	1433882.0
253.167892	1062441.0
253.195404	6456624.0
255.175995	1178376.0
271.205994	6661992.0
277.195709	5614698.0
295.206299	23685000.0
296.21051	965085.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119213
PEPMASS=313.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00003651 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
INCHI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
INCHIAUX=VRRHHTISESGZFN-RKFFNLMFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119213
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119213
SCANS=3886
53.038502	13240.769531
55.0177	35532.78125
55.054199	29703.089844
65.038803	12964.139648
67.054001	76742.15625
69.032997	7992.609863
69.069702	48820.378906
71.049103	10856.230469
77.038597	11409.780273
79.054001	276307.09375
81.069603	313079.59375
83.048897	126760.0
85.064697	31744.539062
91.049301	9672.900391
91.0541	128273.796875
92.3992	7556.370117
93.069603	200332.703125
95.049004	38752.890625
95.085197	131832.5
97.064499	3098902.0
99.079903	14310.469727
105.0448	14057.139648
105.069801	163236.5
107.049004	36795.609375
107.085297	151909.796875
109.064598	3148887.0
109.101097	50133.5
111.080299	15837.330078
117.035698	8745.400391
117.069702	57900.050781
119.085297	177610.203125
121.064697	83724.992188
121.101097	76427.070312
123.070999	14492.150391
123.080399	277213.8125
123.116203	10261.889648
128.0616	8711.129883
129.070099	27424.859375
131.085495	127061.398438
133.101105	134240.703125
135.080307	184719.796875
135.116806	44337.410156
137.095901	74485.65625
142.077606	21397.660156
143.085495	60327.289062
144.093506	14946.44043
145.100998	126691.296875
147.080597	23077.660156
147.116806	88985.507812
149.096207	82422.40625
149.132706	18378.140625
155.085907	29393.880859
156.093307	9140.280273
157.101105	69434.59375
159.116806	153049.09375
161.096207	31115.359375
161.132401	51575.941406
163.111801	75252.601562
163.149002	20227.880859
169.100998	39198.960938
171.116898	56689.070312
173.095795	14500.110352
173.132507	87733.382812
175.111404	23155.210938
175.147995	37639.878906
177.127502	101470.601562
183.117096	22561.949219
185.132904	23168.089844
187.148697	21013.080078
189.127396	37162.550781
191.143295	32211.550781
195.117203	12556.139648
197.132706	24427.859375
199.113007	8539.269531
199.148102	14621.480469
203.143906	16277.570312
205.158997	117164.703125
209.132599	15069.089844
211.148697	23393.439453
213.164505	11471.009766
217.158997	90238.632812
225.163498	10529.709961
231.175293	15884.200195
237.164398	13709.129883
253.195602	59200.851562
269.19101	9444.320312
271.206085	41886.28125
277.196686	19244.550781
295.206299	66372.296875
313.217194	433794.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119214
PEPMASS=313.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00003651 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
INCHI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
INCHIAUX=VRRHHTISESGZFN-RKFFNLMFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119214
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119214
SCANS=3887
53.038502	9833.370117
55.0177	25619.160156
55.054199	19141.150391
67.054001	44314.488281
69.069603	34685.5
71.048798	8435.519531
79.054001	166865.09375
81.069603	197226.0
83.048897	77180.140625
85.0644	20465.009766
91.054001	76265.101562
93.069603	117172.203125
95.048897	25018.880859
95.085297	101772.203125
97.064499	1803444.0
99.080498	11353.330078
102.265999	9302.259766
103.611801	9214.860352
105.069801	94469.03125
107.049202	22625.019531
107.085297	100370.601562
109.064598	2005979.0
117.069603	34745.851562
119.085403	105184.601562
121.064499	50807.410156
121.100998	27611.820312
123.080299	189935.90625
129.069901	21619.890625
130.077393	11604.950195
131.085297	67798.921875
133.100906	60418.378906
135.080307	110880.796875
135.116592	19915.029297
137.095993	48012.46875
143.085495	40335.980469
145.101105	82253.476562
145.873505	11407.980469
147.080093	18206.970703
147.116699	62302.160156
149.095901	57024.320312
149.132706	17361.179688
151.110794	10512.860352
155.085297	13392.19043
157.101395	35644.871094
159.116699	86204.140625
161.095795	13474.959961
161.132507	19883.900391
163.111694	42911.488281
163.854004	9637.759766
169.100601	23479.630859
171.116592	35181.390625
173.095993	20853.550781
173.132202	56053.789062
175.111893	12539.05957
175.1483	26231.710938
177.127106	64538.238281
183.116592	23761.179688
185.132507	21708.660156
187.148605	10882.280273
189.126999	18687.619141
191.142807	25059.990234
195.116501	9502.469727
197.132797	15906.5
199.112503	9166.200195
205.158997	63930.621094
209.132507	9104.169922
213.163895	16028.509766
217.158707	55915.589844
223.143707	9375.980469
231.174103	17900.990234
253.195908	31355.890625
271.206299	18519.580078
295.205811	31466.320312
313.216614	232852.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119215
PEPMASS=313.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00003651 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
INCHI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
INCHIAUX=VRRHHTISESGZFN-RKFFNLMFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119215
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119215
SCANS=3888
51.027401	8292.099609
51.208599	8707.599609
58.952599	7347.740234
65.167503	7654.759766
67.0541	18587.949219
79.054001	61645.800781
81.069504	81022.820312
83.048698	31216.470703
85.064102	10088.919922
91.053802	25707.130859
93.069603	47592.109375
95.084999	37225.859375
97.0644	704084.5
105.069397	30129.019531
107.085197	37741.671875
109.064499	736706.625
119.085098	36539.851562
121.064499	19078.310547
121.100502	14862.929688
123.080101	56203.75
131.085098	34733.679688
133.100601	25635.820312
135.080307	33332.769531
137.095306	16430.699219
143.085403	14885.959961
145.100693	29300.009766
147.116394	17712.400391
149.095795	14075.030273
157.101105	15409.679688
159.117096	26539.210938
161.133408	10658.849609
163.111801	19044.210938
170.966995	9300.679688
171.116699	16621.679688
173.131805	22334.570312
173.512604	13233.730469
175.147995	8794.280273
177.126907	25931.910156
189.127502	14889.709961
205.158798	29432.289062
217.1586	21986.410156
253.195602	11349.889648
295.204895	11085.469727
313.2164	84573.242188
316.656403	9496.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119216
PEPMASS=339.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dodecyl gallate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119216
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119216
SCANS=3889
53.0387	226538.796875
55.017799	177144.90625
57.069698	2942592.0
57.073299	516095.40625
57.768398	82590.75
58.6036	96306.796875
64.931198	95537.273438
71.085297	1528443.0
71.090103	195331.703125
79.017899	208170.703125
81.033203	2620114.0
85.100899	812800.5
97.028297	287262.0
99.1166	103029.601562
107.012497	3312119.0
109.028099	5709947.0
109.037498	390695.5
125.023102	3705445.0
127.038696	11183680.0
127.0504	661686.375
127.055099	400823.90625
135.007507	505795.6875
137.034698	309053.6875
139.039307	192716.09375
143.034103	138826.0
153.018097	5740156.0
153.032806	321237.09375
171.028793	24061530.0
171.046402	962578.375
171.054306	779579.125
172.033401	253506.0
185.044601	1324948.0
203.056107	202717.59375
211.336594	116915.898438
249.269501	98363.953125
249.832108	103782.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119217
PEPMASS=339.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dodecyl gallate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119217
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119217
SCANS=3890
53.038601	100214.0
55.9856	83274.703125
57.069599	1053619.0
71.085197	658030.3125
79.017799	91708.773438
81.033096	992855.1875
85.100899	322028.5
85.106598	138128.0
97.028999	96055.078125
107.012398	1352648.0
107.021301	126112.0
109.028099	2434464.0
109.0373	159276.0
125.023102	1443907.0
126.439796	70458.8125
127.038696	4106605.0
133.147202	82943.9375
135.007904	124896.0
153.018005	2422497.0
153.977295	81287.523438
171.028702	8320156.0
171.0466	363268.0
172.033005	114171.601562
185.044205	620776.8125
322.269409	92670.976562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119218
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119218
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119218
SCANS=3891
55.0177	6688687.0
55.0205	2288236.0
55.054001	6893939.0
56.049301	7930514.0
63.0238	1875975.0
70.064796	10318160.0
84.080803	5336058.0
98.0961	79859456.0
98.104103	6992133.0
117.057701	3014439.0
118.064796	8148547.0
120.080902	4141065.0
122.060501	3522163.0
134.059601	2652874.0
146.059799	5268696.0
148.075607	22869650.0
152.025803	7768152.0
153.033707	16692570.0
164.070404	51341620.0
171.971603	4890418.0
173.502106	5653761.0
174.065994	8515524.0
176.070602	108813904.0
188.002594	23186500.0
194.081299	3643705.0
200.003204	11697110.0
218.117798	51935488.0
228.021393	10717530.0
243.045197	19625790.0
285.092407	319030112.0
286.09491	4339052.0
448.156494	458568896.0
449.159698	17942030.0
457.959991	2068969.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119219
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119219
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119219
SCANS=3892
55.017799	6087932.0
55.0205	2046906.0
55.0541	7156762.0
56.049301	9533505.0
69.069801	2949387.0
70.064796	13154370.0
73.014099	2035913.0
74.109901	1949103.0
75.7304	1746489.0
84.080498	5958363.0
89.504601	1998114.0
94.828102	2210904.0
98.0961	105375400.0
98.104103	8537330.0
117.057098	2839738.0
118.064697	10772110.0
120.0812	2891443.0
122.0606	3848547.0
134.060898	2624294.0
146.059906	5068970.0
148.0755	29405370.0
152.026093	6603723.0
153.033707	20072320.0
160.474701	1837507.0
164.070496	56163580.0
171.971497	4857594.0
172.958099	2014579.0
173.500305	5285690.0
174.066406	8896283.0
176.070496	126527200.0
188.002808	29927180.0
194.081604	2750385.0
200.002899	15320840.0
216.034607	4732613.0
218.117706	47759800.0
228.0215	9923177.0
243.045105	21492380.0
285.092407	327194400.0
286.095612	9468794.0
322.121887	1843623.0
341.231995	2024423.0
448.156311	449582496.0
449.160797	7941514.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119220
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119220
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119220
SCANS=3893
53.243999	2086887.0
55.0177	5290146.0
55.020401	2254476.0
55.054001	6199602.0
56.049198	9501264.0
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69.069901	3155296.0
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74.432098	1855145.0
80.3731	1895010.0
84.080597	5397995.0
87.5383	2174749.0
91.0625	2074502.0
98.0961	87436784.0
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117.057899	2420882.0
118.064796	9072499.0
120.0812	3819060.0
122.060204	4185670.0
128.168594	2308791.0
134.060394	3017918.0
146.061493	3529649.0
148.075394	25911870.0
152.026794	4891008.0
153.033798	18114540.0
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174.066101	11684110.0
176.070496	126762304.0
176.089706	5347617.0
188.002701	24197720.0
200.002899	12685330.0
216.035904	2263687.0
218.117706	44001968.0
222.656601	2193090.0
228.021896	9846618.0
243.045197	20366720.0
285.092407	304999616.0
286.095703	9216915.0
344.415192	2163752.0
359.223999	2012373.0
391.3703	2574394.0
429.939789	2204172.0
448.156189	402057312.0
449.1586	8291494.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119221
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119221
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119221
SCANS=3894
50.442299	2082895.0
53.951698	1717935.0
55.017899	4299468.0
55.0205	2475669.0
55.054001	8696126.0
56.049301	10200760.0
57.572399	1727993.0
68.090302	1765187.0
69.070099	2338838.0
70.064903	9142951.0
84.080902	3231897.0
88.587997	1839324.0
98.0961	79187992.0
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118.064697	7965318.0
120.080704	2440297.0
122.060501	2970063.0
132.394897	1908606.0
134.060104	3996850.0
146.060104	5606262.0
148.075394	24904870.0
152.026199	7824366.0
153.033707	14229750.0
164.070496	46983700.0
171.971893	3631507.0
173.501999	5781245.0
174.066299	11176780.0
176.070496	92706312.0
188.002808	26092420.0
190.086502	2271667.0
200.002594	11933660.0
216.033295	3180439.0
218.117493	36087660.0
228.0215	8507571.0
236.476303	2334077.0
243.045105	15461060.0
285.092499	258322400.0
286.097504	5054887.0
321.846008	1918778.0
448.156311	343173184.0
449.15921	13443740.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119222
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119222
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119222
SCANS=3895
50.088902	1648179.0
55.017799	5610920.0
55.054001	5863354.0
55.056702	3047081.0
55.6842	1620839.0
56.049301	8887615.0
68.555702	1891089.0
70.064796	7659441.0
70.068901	3739583.0
84.081001	4067544.0
98.0961	81722944.0
98.103996	7043849.0
118.065002	6435137.0
120.080399	2755656.0
134.060196	3359000.0
146.060303	6097260.0
148.0755	22875940.0
152.026093	4482397.0
153.033905	11566270.0
156.231094	2036594.0
156.246704	1931069.0
164.070496	47385680.0
164.807495	2116812.0
171.404007	1990210.0
171.972198	5003697.0
173.471298	3256741.0
174.065994	11239810.0
176.070496	110021400.0
176.089493	3569085.0
188.002701	25243910.0
190.085602	2480436.0
194.080795	2974795.0
200.002899	12904210.0
213.410294	2156647.0
218.117599	45325352.0
228.021805	10018540.0
243.045395	20251690.0
253.652695	1896785.0
261.161591	3124556.0
265.646515	1897905.0
285.092499	295389184.0
286.095703	8031703.0
448.156403	371863904.0
449.161407	8371297.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119223
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119223
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119223
SCANS=3896
128.733994	1874967.0
133.119904	1404672.0
148.075806	4663420.0
153.490097	1717253.0
164.070404	10639820.0
173.498596	6517452.0
176.070602	36954620.0
177.074905	2247654.0
194.082794	1837307.0
202.506607	1809822.0
216.035507	2531611.0
218.117798	73796752.0
219.121902	2713657.0
243.045807	2038008.0
251.132294	3094209.0
285.09259	1089240960.0
285.149292	27284850.0
286.095795	39053000.0
448.156891	34628140.0
449.1586	9151306.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119225
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119225
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119225
SCANS=3897
148.076004	4207730.0
155.769806	1508849.0
164.070404	12321640.0
176.070602	35808580.0
218.117798	87938648.0
218.143494	2857752.0
251.132294	2764732.0
285.09259	1221447936.0
285.149292	30678080.0
286.095886	58030680.0
315.756195	1898033.0
448.157288	36551128.0
449.159912	10021320.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119227
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119227
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119227
SCANS=3898
147.619705	1793966.0
148.075806	4275150.0
151.418793	1880688.0
160.762695	1899276.0
161.049606	2155992.0
164.070694	9436523.0
176.070496	29003080.0
218.117798	68338400.0
261.508514	2219791.0
270.100708	2446186.0
285.09259	1006137984.0
285.149414	26537890.0
286.095886	41838140.0
344.240387	2507401.0
448.157013	29225980.0
449.160004	5817834.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119229
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119229
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119229
SCANS=3899
122.576599	1249709.0
148.076096	3708136.0
164.070496	10644710.0
176.070602	32796470.0
213.889404	1766046.0
215.400803	1811625.0
216.036194	2569684.0
218.117706	72463680.0
219.122803	2182164.0
251.131104	3650010.0
285.092499	1062915008.0
285.1492	26590740.0
286.095795	43100600.0
448.100189	2800351.0
448.157104	36166368.0
449.160004	9389613.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119231
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119231
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119231
SCANS=3900
120.670998	1554525.0
135.518005	1415319.0
146.206299	1876361.0
148.076797	3281276.0
164.070404	9018982.0
164.085205	2802336.0
169.248093	1505223.0
176.070801	30353180.0
202.837601	1831277.0
212.768799	1647442.0
216.035004	1985505.0
218.117798	64901400.0
219.120193	1990882.0
241.827194	1737904.0
251.133194	3541433.0
256.201508	2147331.0
285.09259	938998976.0
286.095886	37476820.0
424.424896	1748379.0
448.099792	1848833.0
448.157196	28965600.0
449.161896	4988146.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119233
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119233
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119233
SCANS=3901
55.017799	4962346.0
55.054199	4501394.0
56.0494	7973934.0
69.069702	1417449.0
70.065002	8007471.0
77.598099	810879.625
82.064697	729036.625
84.080704	4042653.0
96.080803	1165518.0
97.9636	864685.375
97.970299	1200989.0
98.096298	60184968.0
106.065102	1125753.0
112.1119	1038385.0
117.057198	1128176.0
118.065399	3814500.0
120.080704	2412859.0
122.060097	2031908.0
134.060303	1514495.0
135.273193	781335.625
142.714905	862380.0
146.060104	3459384.0
148.075607	12123070.0
150.801697	808792.875
152.026093	2513282.0
153.034195	8289652.0
160.229294	755364.875
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173.495804	1922066.0
174.066406	2916743.0
174.623795	812643.625
175.207108	871595.5
176.070602	41986820.0
188.002701	7942475.0
200.002899	4231684.0
218.117706	12693920.0
228.022003	2653027.0
243.045105	2996789.0
285.092499	28783050.0
353.963715	878238.8125
448.155609	3478593.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119235
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119235
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119235
SCANS=3902
55.017799	4254551.0
55.054199	8199618.0
56.0495	7909008.0
60.023602	1010717.0
67.8825	951530.3125
69.07	2433434.0
70.065002	8197272.0
79.312302	839737.8125
79.569099	785657.625
84.080704	3946947.0
91.053497	977016.3125
96.080498	1134547.0
97.5634	1008840.0
98.096298	68236416.0
112.111801	1667721.0
118.065201	5084226.0
120.080803	1710648.0
122.059601	1734699.0
146.060196	2684014.0
148.075607	13770490.0
152.026794	3193529.0
153.033997	7501454.0
164.070496	28930490.0
171.971695	2220046.0
174.065796	3365658.0
176.070496	59106480.0
188.002899	10220410.0
190.087006	1316507.0
200.003204	3503592.0
216.033798	1557837.0
218.117493	19709170.0
228.021301	1805005.0
243.044907	4183385.0
285.092102	52976700.0
416.911713	1214022.0
448.15509	4208161.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119237
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119237
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119237
SCANS=3903
51.7309	796127.125
52.534401	761624.625
53.174801	806130.0
55.017899	3224837.0
55.054199	4144016.0
56.0495	5432946.0
69.069801	1020624.0
70.065002	4418502.0
78.284897	742440.875
79.688202	773115.875
84.080803	2174014.0
84.993698	757427.875
98.096298	52736808.0
110.572098	815905.375
118.065102	3105378.0
122.059799	1411727.0
146.059998	1123987.0
148.075607	10612230.0
152.026199	1001545.0
153.033707	5491044.0
164.070496	19949470.0
166.066193	784257.1875
169.169006	1059757.0
171.970901	1150372.0
173.519104	1534378.0
173.988297	937087.6875
174.066803	1240363.0
176.070297	43487120.0
188.002701	6522410.0
190.439499	817383.8125
200.003006	2797989.0
216.032898	825152.5
218.117096	13559870.0
228.0215	1899348.0
243.044495	3761281.0
285.091492	35893288.0
312.921692	965491.625
416.984589	1214860.0
448.152313	5733816.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119239
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119239
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119239
SCANS=3904
55.017502	3782755.0
55.053902	5533970.0
55.485298	1183976.0
56.049198	6737022.0
69.069397	1597663.0
70.064697	5889475.0
84.080399	3297721.0
94.633499	988044.375
98.095901	51893720.0
104.997002	1014213.0
105.7425	984277.1875
115.715103	1335640.0
118.064796	3744279.0
120.080803	2132165.0
122.058998	1670171.0
125.701797	1161794.0
134.059402	1655947.0
146.060394	1319649.0
148.075394	10058250.0
152.026001	2684342.0
153.033493	4194910.0
164.070297	21020450.0
171.970901	2026763.0
174.065598	2033597.0
174.820602	1147122.0
176.070206	37438720.0
188.002701	6583079.0
190.088806	1237063.0
200.003006	3369412.0
218.117493	9925986.0
228.021698	1962577.0
243.044403	3118172.0
285.092407	30826860.0
448.155487	2847782.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119241
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119241
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119241
SCANS=3905
55.017799	4796039.0
55.054199	6547398.0
56.0494	9594074.0
69.069901	1754642.0
70.065002	8986933.0
84.080704	3898153.0
84.7369	585789.375
96.080399	1524000.0
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110.696899	761486.1875
117.057503	1123309.0
118.065002	5603375.0
120.080399	2510976.0
122.059799	2213510.0
134.059906	1521227.0
146.059601	2596476.0
148.0755	12519540.0
152.026199	2219366.0
153.033798	8930932.0
164.070297	24142180.0
164.106003	761687.625
171.971298	1981742.0
174.065796	2739743.0
176.070297	41192100.0
188.002502	9077945.0
190.086807	765676.8125
200.002304	4179553.0
218.117203	11112250.0
228.020401	2062627.0
243.045303	2595910.0
281.623596	664035.625
285.091705	30562230.0
373.327515	781836.625
374.426392	683933.1875
415.841095	756672.8125
416.968811	714166.3125
417.04541	981260.8125
448.152893	3212148.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119242
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119242
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119242
SCANS=3906
147.239594	668176.5
148.075806	2584166.0
159.365295	839231.375
164.070801	5660515.0
170.528397	780575.5
170.550598	707802.1875
176.070602	18955790.0
176.087097	1210899.0
218.117706	37612940.0
251.131302	2571197.0
258.269287	864883.875
284.031799	954465.8125
284.431305	1788062.0
284.471985	7648770.0
285.092194	546649216.0
285.736206	6981089.0
286.094788	3768265.0
411.57251	1426414.0
411.626404	1238530.0
448.155914	29130310.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119244
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119244
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119244
SCANS=3907
120.040604	768273.8125
139.486298	901679.125
148.075607	2587910.0
164.070602	5920235.0
176.070602	18997500.0
194.2883	888699.3125
218.117706	42260488.0
251.130905	2664967.0
277.947601	934270.625
284.434692	1752756.0
284.472504	8830728.0
285.092102	589971392.0
285.695587	1730491.0
285.734985	7873525.0
286.095093	4145802.0
361.118195	987129.375
411.514587	1264103.0
411.577911	1397685.0
434.272797	974475.6875
448.155701	31395400.0
449.157806	2024879.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119246
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119246
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119246
SCANS=3908
122.0914	438067.40625
128.372498	424172.90625
137.171097	509385.6875
148.075394	1811684.0
164.070602	4400179.0
176.070496	14282600.0
216.036499	658010.8125
218.117706	31259790.0
251.130905	2009422.0
285.092285	451206592.0
286.095093	2367234.0
341.670197	662282.625
411.497009	1225910.0
411.555786	908298.625
441.36261	740962.0
448.156403	25015790.0
449.161499	938986.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119248
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119248
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119248
SCANS=3909
125.770599	804740.8125
148.075806	3165382.0
159.350098	739960.8125
164.070404	5684322.0
176.070602	18637650.0
218.117599	37872728.0
251.131897	1357881.0
284.463501	4972818.0
285.092102	555702272.0
285.705902	1666930.0
285.744507	3561100.0
286.094299	4430337.0
337.854706	956193.125
379.162811	1032923.0
411.468414	1063449.0
411.546997	1763919.0
448.155701	33141650.0
449.155609	1222019.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119250
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aripiprazole - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119250
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119250
SCANS=3910
146.059204	1231107.0
148.0755	3046037.0
164.070496	4650025.0
173.499207	3388660.0
176.055206	1541443.0
176.070297	14985700.0
190.085907	1284869.0
218.117706	35095940.0
242.858002	1184887.0
251.130905	1431114.0
272.985413	1185910.0
275.402313	1278903.0
284.469208	6721887.0
285.092499	523931008.0
285.698608	2890833.0
285.737396	5233672.0
286.095215	2697224.0
332.344391	1330861.0
411.555206	2324317.0
448.15741	24916430.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119252
PEPMASS=483.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Silibinin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)[C@@H]2[C@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119252
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119252
SCANS=3911
65.0382	101342.203125
65.041901	37383.699219
67.017799	47294.148438
68.9972	37232.109375
69.0336	45403.480469
79.054199	31893.939453
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91.053802	186283.796875
95.048798	99856.882812
97.274002	31291.960938
100.365196	33140.578125
102.045998	110215.703125
102.467796	35359.859375
103.053902	360658.0
105.033401	64709.328125
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105.07	78293.421875
107.048599	123194.703125
107.056	46906.441406
109.028397	76394.132812
110.762497	36395.609375
111.0438	294141.8125
115.054001	35129.820312
119.048798	396706.3125
121.028099	398389.1875
121.038597	74507.90625
121.064301	122102.703125
122.036201	42248.480469
123.043602	159314.296875
124.051498	209352.59375
127.038399	102168.203125
130.041	301291.09375
131.048904	1933482.0
131.060898	87412.71875
133.028107	460989.8125
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135.043701	263118.1875
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150.0672	457444.0
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152.083206	95277.21875
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153.033096	247853.09375
153.039597	168479.09375
154.022003	55218.769531
155.048996	36607.71875
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165.054398	145932.0
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167.033707	1109075.0
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168.071701	33927.058594
171.028107	115633.398438
171.043304	43744.109375
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177.018997	41701.261719
177.054596	481861.3125
177.072403	86374.898438
178.062607	81423.226562
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180.077896	332057.3125
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225.054504	60141.800781
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279.066101	73284.742188
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315.051514	72449.25
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435.108398	831225.8125
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437.124298	676623.6875
438.131897	39338.890625
447.108002	426900.1875
453.117706	104402.101562
465.118896	1336867.0
466.122314	72759.132812
483.129395	279665.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119254
PEPMASS=483.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Silibinin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119254
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119254
SCANS=3912
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464.693512	66782.890625
465.118591	1536341.0
466.121307	81518.5
483.130493	293115.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119257
PEPMASS=483.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Silibinin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119257
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119257
SCANS=3913
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483.127808	284098.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119258
PEPMASS=483.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Silibinin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119258
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119258
SCANS=3914
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483.129089	243616.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119260
PEPMASS=483.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119260
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119260
SCANS=3915
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466.123596	113245.0
483.1297	292858.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119262
PEPMASS=483.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Silibinin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119262
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119262
SCANS=3916
128.095306	12962.169922
131.048798	248835.40625
131.293503	12958.209961
133.021393	14286.580078
137.059998	22261.800781
147.044495	48016.769531
153.018005	344831.0
158.686295	13922.519531
161.060898	20728.820312
162.068298	17225.929688
163.075195	2163270.0
163.0923	130686.601562
163.099106	74345.71875
164.0784	63328.238281
173.475006	41167.078125
178.317307	13876.139648
179.069794	19027.179688
180.079407	17635.349609
195.028793	228987.90625
203.0345	61203.089844
213.019501	14617.620117
269.08139	29469.369141
271.097198	55452.03125
283.06131	96570.328125
283.0979	59068.121094
285.041901	22384.039062
287.060486	25767.529297
301.107605	301750.5
302.112213	23245.320312
309.076294	73884.039062
311.055695	1315771.0
312.059387	70960.28125
313.10849	29848.769531
315.050507	52491.730469
321.0784	23730.560547
329.066406	1742827.0
330.070007	82456.046875
339.0867	15608.900391
341.066986	69461.757812
357.097107	89731.796875
359.077393	167362.0
399.562103	17881.570312
415.082306	16617.289062
417.097412	19027.820312
419.117889	39937.179688
433.096405	36551.128906
435.108887	1253380.0
436.112091	144601.796875
437.126007	90197.507812
447.05249	25340.339844
447.109009	275645.3125
448.109497	27647.410156
453.119507	864114.875
454.126007	41524.460938
465.119904	4863131.0
466.123413	385133.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119264
PEPMASS=483.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Silibinin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)[C@@H]2[C@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119264
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119264
SCANS=3917
131.048904	515571.1875
136.298294	42747.601562
147.045303	99982.546875
153.018204	637814.3125
163.075302	3698978.0
163.092194	216299.59375
164.079498	100831.703125
190.326401	46488.050781
195.029007	335669.8125
202.476593	52185.539062
203.035797	91108.242188
213.841202	49081.96875
271.099213	58712.660156
283.061615	177703.203125
283.096893	73563.398438
301.075012	58582.691406
301.10791	436175.09375
309.076508	150002.59375
311.055908	2243973.0
312.059204	144754.59375
315.05191	86504.6875
329.066406	3631484.0
330.070496	176075.796875
341.067505	110788.398438
357.097504	127052.203125
359.077698	300759.3125
419.118195	83703.671875
423.111206	89695.71875
429.099396	64784.191406
433.09201	85063.453125
435.109009	3658836.0
436.113586	490436.90625
437.127197	273189.6875
447.109192	905363.6875
448.113708	113539.296875
453.119598	4105301.0
454.124115	264040.1875
465.119995	27845240.0
466.123413	2501820.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119266
PEPMASS=483.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Silibinin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)[C@@H]2[C@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119266
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119266
SCANS=3918
131.048798	358066.59375
131.060394	121525.5
147.045395	92220.109375
153.018295	357195.5
163.075195	2684134.0
163.091797	165418.59375
173.475601	328892.1875
179.830597	76231.0
195.028397	278054.5
203.034698	85250.460938
212.429901	77382.109375
301.107788	356959.6875
311.055603	1643939.0
312.063293	124679.5
329.066406	2459988.0
357.097992	159481.0
359.080292	171411.296875
423.109711	98376.5625
435.108795	2632607.0
436.113403	231990.09375
447.109894	569621.625
448.113007	151652.59375
453.119385	3329165.0
454.121185	150419.0
465.119904	20246790.0
466.123505	1796364.0
478.172607	91099.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119268
PEPMASS=483.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Silibinin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)[C@@H]2[C@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119268
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119268
SCANS=3919
128.127106	47479.519531
131.048996	177895.703125
153.018707	174646.5
163.075302	1189252.0
173.473007	53060.679688
184.305405	50439.039062
195.029999	108132.703125
283.064209	72124.171875
301.108612	66376.382812
311.055908	660307.8125
329.066803	1089212.0
330.071808	77876.921875
356.103699	63072.371094
435.109314	1078901.0
436.114594	133697.5
437.125885	101177.796875
447.108398	335017.1875
453.119904	1289265.0
465.120209	8365592.0
466.067413	65780.257812
466.123199	695772.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119270
PEPMASS=483.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Silibinin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)[C@@H]2[C@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119270
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119270
SCANS=3920
131.049103	55378.789062
131.059402	19141.859375
136.241806	15769.540039
145.167404	15971.30957
153.018204	94685.226562
163.075195	430758.6875
163.091797	31503.810547
164.079498	19372.869141
173.497604	117314.296875
176.272095	18207.269531
195.029907	43911.609375
301.108795	68960.476562
311.055603	251416.59375
312.058289	34533.890625
329.066589	468677.3125
357.099609	24327.650391
359.078094	32985.03125
433.861786	21204.019531
435.1091	440430.3125
436.112091	44769.398438
437.127502	29777.75
447.108002	113677.398438
453.119507	526720.125
454.126312	38042.710938
465.119995	3386707.0
466.122986	248040.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119272
PEPMASS=155.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=23UXW8136A - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)O
INCHI=InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
INCHIAUX=XQDNFAMOIPNVES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119272
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119272
SCANS=3921
50.0518	137088.90625
52.030602	438822.5
53.0387	196988.796875
53.041302	173225.296875
54.0462	321423.40625
54.048801	143500.296875
55.017899	216865.703125
55.054401	163725.5
55.057098	117575.296875
59.068298	114101.0
62.944	145818.703125
65.0383	1544226.0
65.042503	213776.59375
66.046501	213035.0
67.017502	418718.5
67.053902	934779.875
68.996902	718102.0
69.033203	1575539.0
69.037903	217566.90625
71.049202	255367.296875
78.250504	112092.796875
78.997002	170217.09375
79.017502	364733.40625
80.025299	518197.1875
81.0336	243901.09375
82.041	1235116.0
83.048798	1646038.0
89.059799	161590.703125
94.041	382261.40625
94.047203	176596.90625
95.048798	6921786.0
95.056396	734315.125
97.007103	625696.875
97.028099	5684408.0
97.036003	568006.8125
98.036003	467545.5
99.002899	545444.6875
99.043701	6267229.0
99.051804	646213.375
99.055702	170676.59375
105.0448	261329.796875
108.020302	2591090.0
108.029404	201288.0
109.028099	605797.1875
110.036003	414434.09375
111.023201	259852.703125
111.043701	2894921.0
112.051598	7372904.0
112.061203	658519.3125
113.0187	854751.125
113.059998	280676.6875
114.0448	117493.296875
121.039299	397119.5
122.036102	332019.6875
123.0438	3443837.0
123.059898	188200.59375
124.051598	1181558.0
125.023003	1336755.0
125.059402	122361.296875
127.035103	211788.296875
127.075203	617299.625
139.039505	170423.90625
140.0466	4396992.0
140.059998	303688.3125
141.013794	530197.125
141.054398	1795479.0
155.070007	53611240.0
155.085907	2806724.0
155.092102	1760669.0
163.572906	117973.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119274
PEPMASS=155.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=23UXW8136A - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)O
INCHI=InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
INCHIAUX=XQDNFAMOIPNVES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119274
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119274
SCANS=3922
52.030602	451907.0
53.038502	248012.796875
53.040901	127721.398438
54.046501	252688.703125
55.017899	255556.09375
57.330601	111077.796875
58.550701	106086.601562
65.0383	1380340.0
65.042397	225810.09375
66.045998	138080.0
67.017601	457586.3125
67.053902	728649.125
68.996696	750886.6875
69.033096	1583345.0
69.037903	224764.0
79.017601	370631.1875
80.025299	637287.5
81.0336	260364.296875
82.040901	1173020.0
83.048798	1481322.0
83.054703	191914.703125
94.0411	313689.0
95.048798	6036741.0
95.056297	607805.6875
97.007301	529772.1875
97.028	5092837.0
97.035896	507418.90625
98.035797	450510.09375
99.002899	419161.90625
99.043701	6066139.0
99.051804	609879.0
108.020203	2571578.0
108.029198	278216.5
109.028198	461613.0
110.036003	466621.0
111.023201	274814.90625
111.043701	2496949.0
111.053101	273883.59375
112.051498	6928340.0
112.061096	525370.625
113.0186	1015875.0
113.0597	183093.796875
121.039398	367525.6875
122.036201	385659.3125
122.045601	121547.203125
123.043701	3210809.0
123.054802	212507.40625
123.704201	119644.296875
124.051498	1214154.0
125.023003	1179497.0
125.058998	128334.0
127.035004	197702.40625
127.074997	683215.375
139.039505	202433.203125
140.046494	4037358.0
141.013596	537723.875
141.054306	1717018.0
141.067795	271435.0
155.070007	52734992.0
155.0858	2559452.0
155.092499	1574483.0
173.498398	216222.40625
190.625	114860.601562
204.216202	137139.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119276
PEPMASS=155.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=23UXW8136A - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)O
INCHI=InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
INCHIAUX=XQDNFAMOIPNVES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119276
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119276
SCANS=3923
52.030701	465518.3125
53.0387	189522.90625
54.046501	223434.296875
54.049099	98257.632812
55.0177	345198.5
55.0541	307590.90625
57.395302	110276.203125
65.0383	1466040.0
65.042503	194650.703125
67.017601	379125.0
67.054001	864455.6875
68.996902	774403.375
69.033203	1654236.0
69.037903	215854.203125
71.049202	186055.90625
77.8769	110421.398438
78.996902	125893.601562
79.017601	323790.59375
79.0541	131037.796875
80.025299	527220.125
81.033501	241355.5
82.041	1106373.0
83.013	132406.796875
83.048897	1317040.0
94.041	326358.40625
95.048897	6060267.0
95.056396	587384.0
95.986504	107007.703125
97.007202	546461.125
97.028099	5606437.0
97.036003	496738.1875
98.036003	482760.6875
98.042603	164473.90625
99.002998	653583.625
99.0438	5689543.0
99.051903	516108.1875
105.044502	254377.90625
108.020302	2641176.0
108.029297	192535.59375
109.028099	523035.0
110.035797	449746.6875
111.0233	265239.6875
111.0438	2752656.0
112.051598	7302507.0
112.061203	521347.09375
113.0187	1119458.0
113.059898	135297.703125
121.039299	584578.3125
122.035896	447843.59375
123.0438	3373470.0
124.051697	1404612.0
125.023201	1243713.0
125.0355	127507.203125
125.038696	110593.203125
125.059898	151120.40625
127.035004	247710.5
127.074997	754141.125
139.039597	188577.703125
140.046707	4378786.0
141.013702	583681.6875
141.054504	1740381.0
141.0681	132510.0
155.070099	50274192.0
155.085999	2178667.0
155.092697	1543495.0
166.089706	118191.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119277
PEPMASS=155.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=23UXW8136A - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)O
INCHI=InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
INCHIAUX=XQDNFAMOIPNVES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119277
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119277
SCANS=3924
52.030701	445184.6875
53.0387	127137.203125
54.0098	105059.0
54.0466	199870.5
54.049099	132183.0
55.017899	261816.703125
55.054199	236071.296875
56.2369	119698.101562
65.038399	1522331.0
65.042503	202505.5
67.0177	417464.5
67.053902	747497.125
67.923798	111076.703125
68.996902	699860.3125
69.033203	1333265.0
69.037903	165022.90625
71.049202	119419.203125
77.275703	110891.898438
79.0177	345095.8125
80.025497	518721.6875
81.033699	260307.296875
82.041	1087994.0
83.048897	1244338.0
89.0597	190056.59375
94.041298	305295.40625
95.048897	6503788.0
95.056503	571215.125
97.007301	482987.3125
97.028198	5325954.0
97.036003	468026.59375
98.035797	451637.8125
99.002998	437362.1875
99.0438	5782935.0
99.051903	479481.0
105.045097	241640.796875
108.020302	2202669.0
108.029297	194033.703125
109.028297	449395.40625
110.035896	327660.3125
110.043602	133712.59375
111.023102	352138.6875
111.0439	2501499.0
112.051598	7214780.0
112.061096	567105.625
113.0187	1007069.0
113.059799	185542.5
121.039101	400309.3125
122.036003	367019.3125
123.0438	3042184.0
123.054802	239331.5
124.051697	1404632.0
125.023102	1048481.0
125.039902	127321.703125
127.034798	263791.09375
127.075203	901591.125
139.039505	308902.59375
140.046707	4161356.0
141.013794	700413.5
141.054504	1620001.0
155.070206	50353560.0
155.085999	2217541.0
155.092697	1501899.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119279
PEPMASS=155.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=23UXW8136A - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)O
INCHI=InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
INCHIAUX=XQDNFAMOIPNVES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119279
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119279
SCANS=3925
52.030602	324306.1875
53.0387	202520.5
55.0177	344562.09375
55.054298	140618.5
61.395302	97461.15625
65.0383	1185617.0
67.017601	433005.8125
67.053902	723790.625
68.996902	684318.875
69.033203	1169025.0
69.037903	199348.5
79.017998	199475.0
80.025398	516911.8125
81.033302	282213.90625
82.041	1062137.0
82.211998	98332.796875
83.048798	1314817.0
94.041	298505.6875
95.048897	5450314.0
95.056503	513122.3125
97.007301	459407.40625
97.028099	4855836.0
97.036003	456529.8125
98.035896	369513.8125
99.002899	647353.875
99.043701	5358223.0
99.051903	454781.1875
99.055801	183775.09375
105.044502	150436.703125
107.013	224829.40625
108.020203	2225944.0
109.028	398895.90625
110.035896	510465.6875
111.0233	249424.796875
111.0438	2280200.0
112.051598	6606136.0
112.061096	512799.90625
113.0186	948187.625
113.059799	119413.796875
121.039398	362677.90625
121.048599	118087.796875
122.036102	322259.3125
123.0438	2711164.0
124.051598	1165932.0
125.023102	928145.875
125.039803	132579.203125
125.060204	151931.703125
127.034302	308055.59375
127.074898	729562.8125
139.039398	161920.5
139.708694	107091.601562
140.0466	3939217.0
141.013397	450219.5
141.054398	1578171.0
143.674896	130138.101562
155.070099	46480020.0
155.085907	2003765.0
155.092606	1421807.0
173.496307	239214.203125
188.504303	108839.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119281
PEPMASS=155.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=23UXW8136A - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)O
INCHI=InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
INCHIAUX=XQDNFAMOIPNVES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119281
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119281
SCANS=3926
67.054199	15324.419922
89.059196	23377.429688
95.048798	509047.8125
95.056396	45296.300781
97.065002	12227.889648
108.020203	22404.630859
109.0653	9887.519531
109.101402	12163.200195
111.044098	16939.150391
112.051804	22961.400391
113.0186	103548.796875
113.059303	47348.648438
121.039299	10792.120117
123.003098	71012.390625
123.043701	1055348.0
123.054703	70496.976562
123.059799	37396.769531
124.051598	113159.0
125.059303	35542.769531
127.034203	68791.703125
127.075104	202761.703125
127.086601	10181.269531
137.059692	10130.110352
140.046494	818205.8125
140.059998	45315.71875
141.013596	1130829.0
141.027206	52401.800781
141.033005	35496.738281
141.054306	345046.09375
141.067505	18171.660156
155.029297	63111.648438
155.070007	1529886.0
155.0858	70789.226562
155.092407	44271.621094
159.024307	32344.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119282
PEPMASS=155.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=23UXW8136A - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)O
INCHI=InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
INCHIAUX=XQDNFAMOIPNVES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119282
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119282
SCANS=3927
50.4636	8204.349609
53.733299	7248.589844
59.698299	7572.180176
67.054398	12352.389648
68.6036	8022.589844
89.059898	18762.5
95.048798	440052.90625
95.056503	44026.640625
95.072502	8772.44043
95.084702	9771.610352
97.064796	10703.629883
98.358597	7845.509766
111.044296	13131.330078
112.051697	25325.089844
113.0187	118803.703125
113.028099	9985.469727
113.059303	43267.320312
121.039703	12066.30957
122.036598	13111.969727
123.003098	77187.710938
123.0438	1018233.0
123.054901	76137.203125
123.059799	32599.019531
124.051598	113021.796875
125.059402	33896.71875
127.034302	68658.90625
127.075104	207776.296875
127.086403	13356.820312
140.0466	752991.625
140.060196	48721.011719
140.732193	8579.75
141.013702	1227977.0
141.027298	72958.679688
141.033005	42471.949219
141.054398	371110.3125
141.067596	23673.349609
155.029297	72050.523438
155.070099	1520084.0
155.085907	78067.710938
155.0923	50414.171875
159.024002	32212.070312
173.499893	10667.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119284
PEPMASS=155.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=23UXW8136A - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)O
INCHI=InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
INCHIAUX=XQDNFAMOIPNVES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119284
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119284
SCANS=3928
54.169701	7282.890137
67.054298	14793.69043
68.343002	7386.52002
71.472099	7857.189941
83.471397	7888.890137
89.0597	12200.290039
95.048897	465083.59375
95.056503	43029.488281
95.085503	8875.080078
97.064796	15258.639648
99.610298	9846.25
108.020798	16128.610352
109.100998	13225.139648
111.044403	17833.349609
112.051598	29847.589844
113.0187	92379.273438
113.028	10681.280273
113.059502	44425.289062
116.362198	9299.540039
123.003197	52799.96875
123.0438	1070774.0
123.054901	69513.976562
123.0597	36250.339844
124.051804	118654.203125
125.059402	28562.609375
127.034302	70689.6875
127.075203	188045.203125
128.875702	8572.410156
130.061798	8472.580078
137.059906	10187.259766
140.046707	767990.875
140.066193	25814.990234
141.013702	1134803.0
141.027496	57032.769531
141.032806	34015.210938
141.054504	339493.0
141.067596	18207.890625
155.029907	68532.609375
155.070206	1272876.0
155.085999	58726.730469
155.092499	36627.839844
159.024002	28585.539062
173.938705	8070.600098
201.243805	8481.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119286
PEPMASS=155.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=23UXW8136A - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)O
INCHI=InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
INCHIAUX=XQDNFAMOIPNVES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119286
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119286
SCANS=3929
67.054001	16872.779297
73.872002	7254.209961
89.059502	23312.439453
92.390701	8140.410156
95.008797	10465.120117
95.048798	450314.8125
95.056396	45034.859375
97.064598	8075.180176
104.903397	8224.030273
109.101196	11423.240234
111.043999	18325.339844
112.051697	24983.560547
113.0186	104953.5
113.059303	32142.279297
123.003197	64282.890625
123.0438	1072837.0
123.054802	72446.117188
123.059898	35937.550781
124.051697	115525.796875
125.059601	44767.570312
127.034302	68429.578125
127.075104	172753.40625
127.086403	13369.379883
137.060196	14015.709961
137.096298	10533.94043
140.0466	731547.875
141.013596	1121605.0
141.027298	58753.769531
141.032806	33451.480469
141.054398	311808.90625
141.075302	9089.570312
155.029297	72144.6875
155.070099	1479381.0
155.085907	68738.59375
155.0923	45586.660156
159.024597	23680.679688
173.476501	15873.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119288
PEPMASS=155.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=23UXW8136A - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)O
INCHI=InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
INCHIAUX=XQDNFAMOIPNVES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119288
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119288
SCANS=3930
65.038597	8668.450195
67.054298	15963.849609
69.597603	7840.910156
77.813202	7950.049805
78.715797	9287.509766
81.794296	7895.129883
89.059402	22866.990234
90.526497	8749.269531
95.048798	409961.40625
95.056396	37470.390625
108.021004	15097.110352
109.064697	11641.200195
109.101196	22868.519531
111.044403	13320.719727
112.051399	37983.898438
113.0186	120279.898438
113.059402	39085.070312
123.003197	55565.859375
123.0438	933784.1875
123.054802	67421.640625
123.059799	28708.599609
124.051598	106966.101562
125.059303	28273.789062
127.034203	66864.539062
127.075203	196775.0
127.086502	11316.820312
137.096497	19207.589844
140.0466	713685.625
141.013596	1212484.0
141.027298	61274.480469
141.032898	44672.78125
141.054398	311376.90625
141.067703	18685.970703
155.029495	75452.726562
155.070099	1395931.0
155.085907	68231.171875
155.092194	40066.25
159.024597	34724.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119290
PEPMASS=162.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptophol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCO
INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119290
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119290
SCANS=3931
50.015301	12463.889648
51.022999	12262.620117
53.938999	9194.490234
56.052399	7828.240234
56.090698	8820.830078
60.7094	7712.859863
65.0382	24152.099609
67.041496	14649.820312
77.038597	18910.779297
78.046501	12850.820312
84.959198	29447.630859
87.606201	9496.580078
89.0383	32197.230469
90.046097	39321.421875
91.053802	570477.3125
91.060898	55348.578125
92.052498	16933.490234
93.036301	25035.679688
93.069397	32075.369141
95.048698	179118.59375
102.045998	26136.900391
103.053703	374619.8125
103.062202	33190.570312
104.049004	24083.269531
105.044197	124415.796875
109.049301	15604.980469
110.052498	8627.139648
115.053802	1081221.0
115.063904	76919.90625
115.0681	32759.330078
116.049202	73157.359375
116.0616	118951.796875
117.056999	543591.125
117.069397	1287179.0
117.079498	95460.890625
117.084198	43305.929688
118.064697	111958.898438
120.080299	754780.875
120.091003	52115.089844
126.0457	25725.740234
127.053902	151742.59375
128.049103	142329.796875
128.061493	75713.890625
129.044403	26791.320312
129.057007	58083.140625
130.064697	352759.3125
130.076706	21394.740234
131.072495	35520.390625
132.080902	19751.380859
134.059494	48451.820312
142.064804	119736.296875
143.072495	1658943.0
143.086594	88732.09375
143.091995	52832.078125
144.080399	9604378.0
144.094299	509534.1875
144.100098	307634.59375
145.064407	255547.59375
146.059692	84162.601562
155.059998	576066.5
155.075302	31652.970703
160.0755	16653.970703
162.090897	1613639.0
162.107895	67976.90625
162.114807	47789.230469
174.279099	9375.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119292
PEPMASS=162.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptophol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCO
INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119292
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119292
SCANS=3932
51.022999	7760.990234
52.442799	8794.129883
63.0233	8124.77002
64.031097	7585.47998
65.038498	23210.259766
67.041496	13627.509766
77.038597	23321.550781
78.046303	13096.620117
84.959396	24671.560547
89.0383	42184.070312
90.045998	36296.300781
91.053902	563714.875
91.061096	55839.371094
91.259903	7881.509766
92.052399	9597.709961
93.036598	23074.320312
93.069801	24175.830078
95.048798	166080.203125
95.056198	15099.419922
95.249603	8245.660156
102.0466	14688.900391
103.053802	281925.40625
104.049599	14755.589844
105.044296	107520.398438
109.049301	21105.439453
110.053001	11602.549805
115.053902	1050276.0
115.064003	72535.179688
115.0681	39079.238281
116.049202	58293.429688
116.061699	121334.5
117.057098	536181.125
117.069504	1287458.0
117.079597	96521.226562
117.084396	47298.578125
117.9552	8436.219727
118.064796	110172.0
118.074898	19561.380859
120.080399	632686.125
120.091202	42521.078125
126.046303	15994.530273
127.053902	141280.0
128.049194	147231.90625
128.061707	69110.773438
129.044693	29130.560547
129.057007	57962.539062
130.064804	346607.59375
131.072495	25329.710938
132.081207	18511.429688
134.059799	46857.101562
142.064896	100861.796875
143.072693	1651500.0
143.086807	77556.476562
143.092194	57667.410156
144.080505	9668867.0
144.094498	500607.40625
144.100296	315177.90625
144.513306	9212.660156
145.064499	277610.1875
145.078293	12101.580078
146.059692	76447.273438
155.060104	591011.125
155.0755	33295.398438
160.075699	18942.349609
162.091095	1725756.0
162.108093	65722.296875
162.115097	51368.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119294
PEPMASS=162.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptophol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCO
INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119294
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119294
SCANS=3933
50.887001	7752.540039
51.023602	9285.969727
53.939499	14327.299805
56.9655	11751.169922
59.990398	8057.109863
65.039101	21551.130859
66.8983	9257.19043
67.042397	10483.580078
69.293602	7771.939941
77.039398	23146.099609
78.047096	15610.69043
84.960403	34505.910156
88.207901	8438.269531
89.039497	42077.0
89.960999	9649.209961
90.047401	43855.320312
91.055099	608867.3125
92.053497	13043.450195
93.037498	22644.660156
93.070602	21507.769531
95.050102	181949.0
102.0476	24216.550781
103.055298	277500.0
104.050499	17397.070312
105.045799	114936.203125
109.0504	13516.740234
110.0541	22759.480469
115.055496	1099457.0
116.050903	71658.757812
116.0634	133631.90625
117.058701	565839.8125
117.071198	1371411.0
118.066399	105122.101562
120.082199	432095.90625
126.048103	28402.039062
127.055901	153122.09375
128.051102	187206.796875
128.063507	84557.203125
129.046494	32671.269531
129.058899	51958.480469
130.066696	348739.59375
131.074493	34572.089844
132.082397	15119.709961
134.061707	53613.109375
135.131699	8814.269531
142.066895	124621.898438
143.074905	1750583.0
144.082703	9754511.0
145.066696	274404.0
146.062195	82135.75
155.0625	584427.875
160.077896	20529.939453
162.093704	1667978.0
202.080994	2458.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119296
PEPMASS=162.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptophol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCO
INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119296
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119296
SCANS=3934
51.022701	7878.660156
53.938499	13722.650391
56.9646	12332.019531
64.885803	8002.779785
65.038101	27222.050781
67.0411	11360.339844
75.025703	11847.629883
77.038101	21484.810547
78.045799	8652.370117
84.959099	26313.800781
89.0382	44352.671875
90.045898	32447.199219
91.053596	578606.3125
92.0522	15590.129883
93.036003	27241.039062
93.069298	13900.290039
95.048599	164883.203125
102.0457	26094.679688
103.053596	207977.5
104.048798	27329.470703
105.044098	103543.796875
109.048798	18430.960938
110.052498	13886.75
115.053703	1093491.0
116.049004	72252.507812
116.061401	109926.796875
117.056801	548668.0
117.069199	1303207.0
118.064499	106427.796875
120.071098	15083.799805
120.0802	253794.0
126.045998	26375.789062
127.053802	178148.203125
128.0392	10496.080078
128.048996	140909.59375
128.061401	70563.65625
129.044296	28924.490234
129.056702	51794.980469
130.064606	339944.5
131.072601	24053.189453
132.080902	18301.400391
134.059601	46860.660156
142.064697	105378.398438
143.072495	1752490.0
144.080307	9631593.0
145.051895	16788.509766
145.064301	282175.5
146.059601	93139.203125
155.059998	588452.3125
156.057602	8702.730469
160.074997	27905.140625
162.091003	1554728.0
163.601898	9235.570312
183.962006	9650.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119298
PEPMASS=162.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptophol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCO
INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119298
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119298
SCANS=3935
51.023201	12794.05957
53.920502	7268.390137
53.938999	9372.129883
55.305199	8326.75
56.0495	9355.230469
63.0233	10327.400391
65.038696	20363.070312
67.041603	14492.839844
75.026199	10714.480469
77.038597	15121.280273
78.046303	8718.019531
84.959396	25877.910156
89.0383	29082.779297
90.046097	32734.890625
91.053902	524363.875
91.061096	52155.699219
92.052498	11985.589844
93.036301	24821.289062
94.578499	8692.0
95.0326	7615.169922
95.048698	136382.203125
95.056099	14409.280273
102.045998	25111.109375
102.969101	8017.959961
103.053902	135322.203125
103.062401	15422.129883
104.0494	20048.460938
105.044296	82026.476562
109.049599	16054.990234
115.053902	1021925.0
115.064003	71766.132812
115.068199	34540.410156
116.049202	86303.882812
116.061699	122501.398438
117.057198	528461.3125
117.069504	1202799.0
117.079597	89390.898438
117.084396	43840.71875
118.064796	102424.0
119.0494	10554.200195
120.080498	111237.101562
126.046898	19715.349609
127.054001	140142.0
128.049301	156077.796875
128.061798	80749.851562
129.044601	31544.339844
129.057098	62871.628906
130.064804	336247.3125
131.072906	30522.410156
132.081207	18024.800781
134.059601	50339.351562
142.065002	113198.398438
143.072693	1546171.0
143.086807	79214.15625
143.092102	49646.988281
144.080597	8957894.0
144.094406	456112.6875
144.100296	300754.6875
145.064499	229731.0
146.059692	83057.226562
147.636795	8698.129883
155.060104	563203.125
159.839706	8346.799805
160.076294	19038.75
162.091095	1487518.0
162.115402	47252.851562
173.473694	14763.370117
175.026993	7437.569824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119300
PEPMASS=162.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptophol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCO
INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119300
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119300
SCANS=3936
50.0154	11794.650391
51.0233	19433.949219
54.476398	12049.070312
62.015301	12481.19043
63.023399	29248.650391
74.015999	13710.089844
76.916496	12300.080078
77.038902	30131.810547
89.039101	24922.269531
91.054398	25968.539062
115.054298	33245.429688
117.057297	29329.380859
118.0644	34303.730469
130.065094	37310.5
131.068893	35854.738281
132.080704	38666.878906
143.072998	97717.226562
143.577103	25490.650391
144.080399	75222512.0
144.094193	4015116.0
144.100098	2573924.0
144.587708	24516.539062
162.090897	16436350.0
162.107895	710617.625
162.115005	485373.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119301
PEPMASS=162.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptophol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCO
INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119301
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119301
SCANS=3937
91.898804	977866.375
100.777298	897433.3125
108.383202	913664.625
120.940201	846899.3125
133.854004	1014711.0
142.065796	937919.0
144.080597	688352704.0
144.094406	36324940.0
144.100403	23201570.0
153.440002	902931.625
162.092499	1100641.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119303
PEPMASS=162.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptophol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCO
INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119303
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119303
SCANS=3938
53.8433	822837.625
85.193199	849577.6875
115.638397	921053.375
144.080505	316422496.0
144.094406	17576190.0
144.100403	9905851.0
192.802505	847738.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119305
PEPMASS=162.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptophol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCO
INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119305
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119305
SCANS=3939
85.716301	411804.3125
134.766403	469318.6875
141.898697	449029.90625
144.080505	120626600.0
144.094299	6713943.0
144.100403	3958595.0
171.769608	509249.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119307
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119307
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119307
SCANS=3940
50.015701	366079.8125
50.314098	349461.90625
50.9953	387760.6875
51.023201	642286.125
77.039001	883423.125
79.053902	4977134.0
80.049599	578948.6875
91.053902	6382764.0
91.060799	477903.6875
93.069504	12716580.0
93.076698	1130192.0
95.048798	4339128.0
99.693398	400152.40625
102.046097	604796.625
103.053802	69105456.0
103.062401	5771965.0
103.0662	2199634.0
105.044296	2141311.0
107.048798	4689293.0
118.064796	1560280.0
118.303703	391576.40625
119.072601	1459754.0
120.080399	519313408.0
120.091103	34824940.0
120.095596	17921790.0
121.065201	441937.90625
131.048904	5174708.0
148.075607	656126.1875
149.059601	3765147.0
149.183701	349107.90625
162.091095	51154820.0
162.108002	2228399.0
162.115005	1454514.0
166.086105	102243296.0
166.102997	4126274.0
166.110306	3292914.0
190.085693	1531906.0
208.096695	1890718.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119308
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119308
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119308
SCANS=3941
65.183601	1134278.0
75.416298	1085252.0
77.0392	1827241.0
79.054001	6575841.0
91.054001	7692141.0
93.069603	18617120.0
93.076797	2144999.0
95.048798	5004620.0
103.053902	97341712.0
103.0625	8418044.0
103.066299	3436535.0
103.8162	1182914.0
105.044296	5026839.0
107.048798	7072757.0
112.067802	974431.625
118.0653	1531411.0
119.073196	1799926.0
120.080498	770137984.0
120.091202	53021800.0
120.095703	27297800.0
131.048996	6598750.0
149.059494	5885893.0
162.091202	73530416.0
162.108093	3001474.0
166.086197	146804192.0
166.103302	6530227.0
166.110397	4375745.0
190.087204	2106733.0
208.097198	1647828.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119310
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119310
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119310
SCANS=3942
53.553398	1309582.0
79.053902	5975448.0
91.053902	9400561.0
93.069603	18277940.0
95.048897	5794384.0
103.053902	100287800.0
103.062401	8259213.0
105.044296	5005342.0
107.048798	6095078.0
118.065102	1895173.0
120.080498	721644800.0
120.091202	49628160.0
120.095703	23157030.0
131.048996	7966134.0
131.891296	1205573.0
149.059494	5373820.0
149.072601	1257515.0
156.801407	1245651.0
162.091202	76438280.0
166.086197	139994000.0
166.103195	6138428.0
166.110596	4324817.0
190.088501	1251821.0
208.097305	2686161.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119312
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119312
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119312
SCANS=3943
50.545502	1331608.0
55.1036	1237685.0
61.554199	1186652.0
79.054001	3816897.0
79.0588	1450757.0
91.0541	5201425.0
93.069397	11777490.0
95.048897	3847957.0
103.053902	62979280.0
103.062401	5661300.0
105.0448	2176702.0
107.048599	5059456.0
113.458397	1229440.0
120.080498	566295168.0
120.091103	37340312.0
120.095596	20575510.0
121.245102	1195248.0
126.759102	1142791.0
131.048798	4819366.0
140.764496	1124807.0
142.867798	1305526.0
149.059601	4763360.0
162.091095	56235580.0
166.086105	108789104.0
166.102798	5119100.0
190.087006	2068098.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119314
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119314
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119314
SCANS=3944
53.9133	843945.375
60.9883	1039394.0
69.653603	963834.3125
78.928398	940919.875
79.053902	3739649.0
79.379303	988219.3125
91.054001	2747532.0
93.069504	7481335.0
95.049103	1674269.0
103.053902	44690880.0
103.062401	3892608.0
107.049103	3155372.0
114.098503	1114014.0
118.065498	1272218.0
120.080498	360000896.0
120.091202	23331210.0
120.095703	13524500.0
122.290497	939700.6875
131.048904	3405904.0
149.059601	3225983.0
162.091202	31180160.0
166.086197	63416260.0
166.102905	2877779.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119316
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119316
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119316
SCANS=3945
91.054901	439410.5
103.055298	401446.6875
113.665001	316897.09375
120.080597	39879208.0
120.091202	2389417.0
120.095703	1614789.0
137.819397	365099.3125
139.991501	300184.8125
148.075394	2515610.0
162.091095	248471200.0
162.108002	10832750.0
162.114807	7800753.0
164.862396	316607.8125
166.085999	239053696.0
166.103104	11480120.0
166.110199	7557371.0
172.076508	682364.625
173.476105	680408.875
190.086105	180641104.0
190.107498	6526762.0
190.116501	4947651.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119318
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119318
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119318
SCANS=3946
52.660702	1166581.0
54.8633	982955.3125
64.652	1297272.0
71.094597	1149579.0
120.080597	34336140.0
120.090897	2256128.0
125.360397	1149575.0
148.075699	1532883.0
162.091202	219610304.0
162.108093	9494608.0
162.114899	7265239.0
166.086197	231894496.0
166.103195	11090060.0
166.110397	6744589.0
190.086197	185889904.0
190.107407	6596129.0
190.116592	5211779.0
201.753296	1153538.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119320
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119320
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119320
SCANS=3947
63.472698	905628.625
120.080704	14503770.0
152.416306	1074584.0
162.091293	100120200.0
162.108093	4287878.0
162.114304	2552878.0
166.086197	96935368.0
166.103104	4148461.0
166.110794	3202037.0
190.086197	83158176.0
190.107407	2633146.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119322
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119322
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119322
SCANS=3948
65.317001	372090.09375
73.163696	390471.59375
73.587303	332681.3125
78.917999	370181.40625
112.473801	406713.6875
120.080597	3637759.0
128.6185	366491.59375
128.839294	366714.59375
140.667694	355125.3125
162.091202	18308340.0
166.086197	20059580.0
190.086197	14157510.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119324
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119324
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119324
SCANS=3949
80.464996	7523.879883
91.054901	15573.259766
115.862	8328.129883
120.080902	1661233.0
140.197906	10008.400391
148.075699	97636.046875
161.797104	9912.55957
161.819107	22264.609375
161.843399	29669.800781
161.856094	13700.379883
161.879593	18908.609375
162.0914	9052437.0
162.322006	20512.320312
162.347504	24744.160156
162.380997	20353.810547
163.094696	11782.660156
165.748993	8864.200195
165.780304	9359.469727
165.792892	12392.0
165.803299	17247.449219
165.828903	24719.210938
165.841904	15376.669922
165.853699	11800.730469
165.867203	11647.700195
166.086304	8293939.0
166.269394	9602.290039
166.325302	19735.529297
166.351303	18583.529297
166.363907	18958.890625
166.386505	12388.799805
167.090302	16771.859375
172.0755	27351.830078
189.770096	17206.929688
190.086304	5897815.0
190.378494	13356.69043
190.4254	14019.799805
207.112198	9753.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119326
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119326
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119326
SCANS=3950
73.818199	8376.339844
78.7743	8578.169922
91.054604	17027.439453
119.073502	8141.470215
120.080597	1636794.0
135.166397	8566.55957
148.075394	96201.203125
161.518204	11685.799805
161.531296	11189.799805
162.091202	8803703.0
163.095306	9127.110352
165.505402	9570.360352
166.086105	8282347.0
166.684601	9028.969727
172.074799	16216.379883
190.086197	5901183.0
207.112595	10879.110352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119328
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119328
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119328
SCANS=3951
55.887199	39308.410156
83.4282	34759.621094
92.346298	38213.320312
102.041496	43297.070312
120.080597	2164962.0
133.201797	40751.808594
146.202805	42771.960938
148.074799	69907.679688
162.091202	8938492.0
166.086105	9179580.0
190.086105	5892390.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119330
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119330
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119330
SCANS=3952
78.907997	47209.550781
88.513	42584.699219
94.123001	42735.429688
98.9767	40471.53125
120.080597	1212342.0
131.738297	40181.839844
148.075897	105145.0
162.091293	7625086.0
166.086197	7399625.0
190.086304	6262280.0
208.406906	45864.96875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119332
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119332
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119332
SCANS=3953
70.074898	34565.191406
87.216797	31801.050781
98.868103	33453.828125
120.080597	763181.125
148.075607	52709.109375
162.091202	4251496.0
166.086197	4170118.0
175.045502	35270.179688
190.086304	3557990.0
206.091904	29283.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119334
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119334
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119334
SCANS=3954
51.0233	12347.459961
54.3097	8074.77002
71.091698	7861.549805
74.023102	7609.709961
76.546997	8499.549805
77.038498	109580.703125
79.0093	8272.530273
79.054001	342829.5
80.0494	22425.769531
91.054001	368627.09375
93.069702	831225.8125
94.065002	17582.839844
95.048897	229734.796875
102.046204	35342.011719
103.054001	4115262.0
105.044502	115223.601562
105.057198	12098.910156
105.069801	8876.799805
107.049004	250779.203125
118.065102	73005.851562
119.072701	66843.65625
119.715202	18117.689453
119.724297	15922.120117
119.873299	10047.450195
119.898903	13766.839844
120.080597	22927340.0
120.267097	11082.330078
120.273903	9157.200195
120.439003	12917.509766
120.448196	22192.980469
121.064598	10434.929688
121.083603	22444.150391
127.765999	8779.679688
130.066193	10098.259766
131.049103	259806.796875
144.080704	9695.469727
148.076599	17604.179688
149.059692	124142.796875
162.091507	851965.375
166.086395	2340397.0
188.316101	8862.389648
202.078201	881.830017
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119335
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119335
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119335
SCANS=3955
51.023102	13910.25
59.266499	7193.910156
59.599499	7809.529785
77.0383	90531.242188
79.053802	275026.90625
80.049103	11399.490234
91.047699	16058.339844
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92.952301	11091.589844
93.069397	684256.875
93.189796	10891.05957
94.064102	13287.570312
95.048599	176356.296875
102.046204	27306.769531
102.903503	13033.019531
102.917503	59766.710938
102.924301	8450.25
103.053703	3625939.0
103.1698	10003.570312
103.177902	10252.169922
103.186699	16813.119141
103.194504	44175.949219
103.200699	12215.05957
103.692497	8382.629883
105.044197	93987.226562
105.069901	15133.570312
107.048698	228290.703125
118.064697	57639.738281
119.072601	59260.558594
119.7146	35087.441406
119.736397	11573.240234
119.867798	18390.800781
119.890099	75803.632812
119.908897	337699.5
119.916702	95477.46875
119.929802	30214.599609
119.940598	34774.820312
119.942497	32658.349609
119.957703	16469.810547
119.967102	21492.279297
120.0802	22693740.0
120.188103	16362.040039
120.198196	13575.830078
120.206001	12064.019531
120.2127	22835.970703
120.226097	42784.148438
120.235703	76302.960938
120.247299	96656.648438
120.2575	271642.90625
120.265297	70482.40625
120.276497	26742.240234
120.306	8611.30957
120.447701	27650.580078
121.064301	12643.219727
121.083603	29126.119141
130.065506	9589.599609
131.048706	285372.59375
148.075607	9543.360352
149.059296	128625.101562
161.821701	11650.799805
162.091003	782195.625
165.807297	28139.980469
166.085907	2356581.0
166.372803	18132.849609
173.497696	11257.349609
190.086304	10872.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119337
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119337
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119337
SCANS=3956
51.023201	9922.860352
51.950199	8446.490234
72.695198	8164.97998
77.038597	87265.773438
79.0541	313977.3125
80.049599	16741.269531
91.048103	15868.709961
91.054199	351189.59375
93.069801	797029.5
94.064903	21217.199219
95.049004	205110.796875
102.046402	33095.570312
103.054199	4009429.0
105.044701	88819.953125
107.049202	258633.09375
116.4095	10214.490234
118.065399	55336.011719
119.073097	54557.628906
119.714699	26965.179688
119.902298	32310.839844
119.922897	15292.05957
119.928101	9592.240234
119.936203	11167.120117
120.080803	23808880.0
120.243797	31342.320312
120.2659	32595.759766
120.449097	26117.589844
121.064598	15260.150391
121.084198	26141.730469
131.049301	273199.59375
148.075806	20850.060547
149.059906	131433.703125
162.091705	780845.875
166.0867	2401521.0
202.0784	895.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119338
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119338
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119338
SCANS=3957
77.0383	103569.398438
78.558403	8580.419922
79.053802	256589.59375
80.049004	19932.480469
91.047798	14807.530273
91.053902	310941.5
93.069504	739565.875
94.0644	12831.400391
95.048698	189743.203125
102.046097	32564.080078
103.053902	3546882.0
105.044403	97790.007812
107.048798	211047.40625
118.064903	71032.523438
119.072601	55771.539062
119.713402	25072.660156
119.7239	13366.019531
119.8722	11795.139648
119.901299	36386.359375
119.907204	27661.470703
119.9217	20068.839844
120.080399	21937230.0
120.245102	24959.060547
120.2658	46344.050781
120.277603	10492.280273
120.2854	9344.629883
120.438599	17869.070312
120.449097	21849.25
121.083397	19852.080078
131.048904	272247.8125
131.060196	15977.730469
148.075699	22802.679688
149.059494	90686.40625
162.091293	759167.6875
166.086105	2201359.0
208.096405	12529.339844
217.299194	10177.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119340
PEPMASS=208.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119340
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119340
SCANS=3958
58.256001	7945.410156
76.303703	8035.890137
77.0382	84936.671875
79.005997	8869.44043
79.049103	15699.19043
79.053802	238667.09375
80.049202	15955.679688
91.053802	279985.5
93.069397	584813.375
94.064796	15398.230469
95.048599	170173.90625
97.665901	9565.490234
102.0457	14131.549805
103.053703	3119137.0
105.044296	91712.601562
107.041	11863.639648
107.048599	204120.90625
118.064796	63391.28125
119.0728	46871.960938
119.713501	8353.790039
120.0802	18928110.0
121.084198	17858.740234
131.048706	236857.296875
148.074097	8637.860352
149.059296	97955.65625
162.091003	688076.1875
166.085907	2031553.0
189.432693	8610.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119342
PEPMASS=325.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119342
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119342
SCANS=3959
58.064899	81201584.0
58.068401	12126870.0
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80.604797	5967707.0
83.029297	15936520.0
84.0811	11818610.0
88.390198	6914700.0
89.038597	9142081.0
102.974197	6584266.0
109.044403	1261020032.0
109.053703	101693000.0
109.057899	41528280.0
116.049103	171931600.0
119.929604	6886311.0
121.044899	10514050.0
123.024399	13283130.0
125.028999	6495007.0
129.069595	19249630.0
130.065201	11738830.0
136.930298	6746041.0
138.507294	6812562.0
139.053696	7155890.0
140.048996	28961800.0
142.065506	11739690.0
144.044601	15243870.0
154.064804	8767899.0
156.080399	33961992.0
166.064896	125127504.0
173.473206	14180500.0
184.075699	8976761.0
201.188599	7696490.0
208.057007	13430600.0
215.085693	24746000.0
218.060806	9565630.0
220.068497	22489070.0
221.063599	90681264.0
222.071503	31381570.0
227.072906	80343264.0
233.076202	14105100.0
234.071396	238938000.0
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236.0867	19280930.0
238.066299	36350728.0
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242.096497	52389920.0
244.071793	8763948.0
246.071304	58764568.0
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280.113708	29538840.0
307.161102	28200540.0
325.171509	1417143040.0
326.177612	10772810.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119343
PEPMASS=325.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119343
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119343
SCANS=3960
53.796299	8528073.0
58.064899	71181192.0
58.068501	10100770.0
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71.004799	7867358.0
83.0289	15888150.0
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109.044502	1259921024.0
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110.9338	6672323.0
116.049202	187625904.0
121.045601	14156520.0
123.024498	14747350.0
129.069702	11761050.0
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140.049301	25566350.0
144.044601	15612530.0
146.053207	8747432.0
154.066101	11772320.0
156.080902	36458048.0
159.061798	9834523.0
166.065002	111445504.0
167.174393	8305870.0
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207.062698	10625500.0
215.085297	33080990.0
218.061996	12692940.0
220.068802	26626940.0
221.063904	92579952.0
222.071701	29815880.0
227.073303	87740288.0
233.076096	20559470.0
234.071594	268976384.0
234.099106	10050930.0
235.090897	32830920.0
236.087799	14079430.0
238.066605	31663350.0
240.082504	15303370.0
241.089096	15578250.0
242.096603	52855472.0
246.072006	60552220.0
247.079407	161210400.0
250.102905	27483390.0
260.087402	17688130.0
261.095703	18438660.0
262.102997	349741184.0
280.113708	35194420.0
307.161285	27648300.0
325.171692	1302420992.0
326.175293	19918080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119345
PEPMASS=325.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119345
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119345
SCANS=3961
50.710999	6519220.0
58.064899	51497860.0
58.068501	10446860.0
83.029198	13828810.0
84.0811	13144620.0
109.044502	1023705984.0
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115.2705	7028110.0
116.049202	164625104.0
121.044502	12135750.0
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140.0495	24315840.0
144.044495	17148190.0
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154.065704	15233770.0
156.080505	26313660.0
166.065002	84903056.0
171.665405	6532763.0
173.499405	12965400.0
184.074707	9182854.0
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218.061096	8295816.0
220.070099	15626390.0
221.063293	76825928.0
222.071701	28126510.0
227.073395	59556980.0
233.076996	10648280.0
234.071503	216181104.0
235.090195	34452100.0
235.116302	8923709.0
236.087708	13203290.0
238.066895	21690140.0
240.081207	19706440.0
241.089005	20741380.0
242.096603	34836240.0
246.071594	47164552.0
247.079193	131274896.0
250.102905	23195130.0
260.089996	12305000.0
261.095001	23044900.0
262.102905	328324512.0
280.1138	28213780.0
307.161102	29263360.0
325.1716	1328679040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119348
PEPMASS=325.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119348
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119348
SCANS=3962
52.3437	8007979.0
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109.044601	1051736000.0
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123.023903	22163740.0
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140.049194	18592430.0
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144.044998	11338790.0
154.065308	7510998.0
156.080902	27175100.0
159.059692	7984330.0
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190.065903	9508556.0
207.060196	8738497.0
215.085297	31262280.0
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220.070297	13330080.0
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233.077194	9638919.0
234.071701	203463200.0
235.094498	13081530.0
236.088104	13526680.0
238.066803	31568310.0
240.083603	15352090.0
241.089294	14356560.0
242.097	37525768.0
246.071793	37693240.0
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250.104202	17487150.0
260.088104	16823170.0
261.094788	14376790.0
262.103088	303911712.0
264.050415	7984302.0
280.1138	27344230.0
307.161713	26319130.0
325.171814	1199206016.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119350
PEPMASS=325.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119350
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119350
SCANS=3963
58.064899	58146208.0
67.160896	7795046.0
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215.0858	23650770.0
218.060303	14366510.0
220.069901	17494820.0
221.063904	60266848.0
222.071396	33210930.0
226.081207	8553889.0
227.073196	63891640.0
233.077606	17572210.0
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235.094406	14376480.0
236.087402	14454370.0
238.067001	22386300.0
240.081299	13453410.0
241.089493	17863980.0
242.096497	44497640.0
246.071899	34293920.0
247.079407	140195808.0
250.1026	22476230.0
260.088898	16701450.0
261.095093	21237200.0
262.102997	321013600.0
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307.161591	29521890.0
316.164795	7519134.0
325.1716	1202605056.0
326.174713	46518720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119351
PEPMASS=325.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119351
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119351
SCANS=3964
91.751297	4182765.0
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263.106293	9112996.0
280.1138	353660800.0
307.161194	242864096.0
325.172089	98592880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119353
PEPMASS=325.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119353
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119353
SCANS=3965
97.643402	4025669.0
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166.064896	63302180.0
184.076096	12968770.0
209.061905	6332556.0
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221.064194	17366830.0
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224.088501	9547370.0
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242.099106	11829870.0
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262.102997	1849161984.0
262.13739	59887220.0
262.151886	49717920.0
263.107513	10848020.0
280.1138	363928288.0
293.274689	5855271.0
307.161194	231716304.0
325.172089	82279208.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119355
PEPMASS=325.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119355
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119355
SCANS=3966
98.772003	3579677.0
109.044502	332174016.0
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113.015404	5253375.0
116.049301	68236656.0
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123.025101	5631653.0
139.520599	5923935.0
149.327698	5428421.0
156.080795	32642880.0
166.065002	52287080.0
184.076904	14731740.0
201.198105	6363423.0
221.064407	18811140.0
234.071503	64124952.0
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236.088699	14885610.0
238.068695	12777750.0
242.097504	9369313.0
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262.10321	1428174976.0
262.152496	39738072.0
280.114014	275590784.0
295.502899	7302453.0
307.161194	183834208.0
325.171814	64640380.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119357
PEPMASS=325.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119357
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119357
SCANS=3967
88.851402	3356714.0
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109.044502	334763008.0
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116.049202	69937168.0
122.3908	5103114.0
123.024498	7476262.0
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144.044693	8685368.0
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156.080505	27221760.0
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166.065002	54321128.0
184.076797	8904694.0
221.0634	13179780.0
224.088196	10461900.0
234.071701	71506384.0
235.092804	14181750.0
236.0896	8004792.0
238.068298	10494850.0
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262.102997	1385795968.0
262.137512	43036320.0
262.152405	37293248.0
263.106812	53001400.0
280.1138	264788096.0
280.150299	6577469.0
281.11731	9477780.0
307.161194	168621792.0
308.165314	6556108.0
325.171814	61360928.0
326.174988	7699275.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119359
PEPMASS=325.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119359
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119359
SCANS=3968
86.922203	2465065.0
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104.791801	3243208.0
109.044502	309188512.0
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116.049202	67466688.0
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120.095497	3761427.0
123.024399	8194394.0
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163.001602	4657398.0
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195.084396	5428896.0
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234.071701	61531872.0
235.091995	8789327.0
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288.251892	5665521.0
307.161102	154492192.0
325.172211	65009500.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119361
PEPMASS=325.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119361
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119361
SCANS=3969
90.806999	1217437.0
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116.041	2507748.0
116.049301	43440620.0
118.462502	1519253.0
123.024101	5401371.0
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144.043396	3222613.0
147.275406	2203291.0
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236.086502	6165593.0
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262.676392	3706702.0
280.113495	154752896.0
307.160889	102581200.0
325.171814	47120120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119362
PEPMASS=325.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119362
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119362
SCANS=3970
94.983704	1332804.0
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280.113586	113398200.0
307.161194	81611560.0
325.172089	33123910.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119363
PEPMASS=325.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119363
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119363
SCANS=3971
85.675102	1593376.0
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221.063904	6447875.0
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282.282104	3790511.0
307.161194	107061200.0
325.171814	46157560.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119364
PEPMASS=325.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119364
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119364
SCANS=3972
52.1991	2267082.0
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262.103088	43606872.0
280.114197	2636179.0
307.162415	2816637.0
325.171814	61150952.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119366
PEPMASS=325.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119366
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119366
SCANS=3973
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262.102692	40338152.0
280.111908	2395185.0
307.162109	3292388.0
325.171204	51762120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119369
PEPMASS=325.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119369
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119369
SCANS=3974
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325.171204	57876352.0
329.621185	3413433.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119371
PEPMASS=325.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
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INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119371
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119371
SCANS=3975
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286.406799	3805718.0
325.171295	45743288.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119373
PEPMASS=325.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citalopram - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
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INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119373
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119373
SCANS=3976
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325.171204	66826760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119374
PEPMASS=345.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=medroxyprogesterone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=FRQMUZJSZHZSGN-HBNHAYAOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119374
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119374
SCANS=3977
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309.222107	17135840.0
327.232697	32422800.0
345.243103	490415008.0
346.247986	5883270.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119376
PEPMASS=345.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=medroxyprogesterone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=FRQMUZJSZHZSGN-HBNHAYAOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119376
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119376
SCANS=3978
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346.248688	7586560.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119378
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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SPECTRUMID=CCMSLIB00006119378
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119378
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345.242706	435712704.0
346.248199	3553451.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119380
PEPMASS=345.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=medroxyprogesterone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=FRQMUZJSZHZSGN-HBNHAYAOSA-N
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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121.1008	215143.703125
122.707901	20004.869141
123.080101	12713650.0
123.454803	13355.839844
123.4636	12896.179688
124.083504	44577.378906
125.095703	21940.640625
127.075203	10643.410156
128.062195	16765.460938
129.069504	51638.96875
130.076904	13269.030273
131.085205	198784.796875
133.064194	22037.869141
133.100906	321373.0
135.080002	115506.5
135.116394	108965.296875
137.095703	752622.875
139.111694	12763.429688
141.070007	14570.769531
142.077393	32752.759766
143.085098	147418.59375
144.093201	25870.210938
145.100906	407923.6875
147.080093	51442.589844
147.116501	262893.90625
149.095901	68368.789062
149.116699	8568.910156
149.131897	37019.699219
151.111496	41288.910156
154.076401	9915.009766
155.085098	58439.089844
156.093002	28671.160156
157.100998	187869.796875
159.080307	22584.689453
159.116501	250501.296875
161.095901	62471.289062
161.132202	171831.296875
163.111404	128519.0
163.147293	33768.640625
165.126694	16660.109375
168.093002	13574.769531
169.100998	104126.796875
170.110107	16018.0
171.116501	184016.296875
173.0961	18293.099609
173.115997	13317.320312
173.132202	241785.296875
174.140106	9635.959961
175.111496	69406.742188
175.147797	162048.203125
177.126907	119877.0
180.092407	9615.389648
181.1008	25308.259766
182.108597	18830.089844
183.116592	80611.671875
184.126297	9393.959961
185.097	13744.280273
185.132202	116724.0
186.137802	10742.599609
187.111496	57738.191406
187.148102	112467.601562
189.127106	84753.320312
189.163803	29775.109375
191.142899	81540.710938
195.117096	28812.529297
197.132599	99687.273438
199.113007	21869.359375
199.147903	107078.398438
201.127502	15617.099609
201.163193	20927.390625
203.142807	49482.648438
203.179596	17556.369141
205.158707	85480.59375
209.132401	25077.470703
210.138596	11033.040039
211.147903	68926.023438
213.127197	24039.689453
213.163895	48708.199219
214.1353	81434.34375
215.142807	89987.296875
217.158493	40807.890625
221.1315	12721.110352
223.149002	18616.230469
225.164001	43695.019531
227.142303	12544.169922
227.179504	49503.628906
229.157898	18308.859375
231.174896	16060.669922
237.163406	17815.939453
239.141998	30374.269531
239.180405	20510.560547
243.1754	16767.119141
245.189896	25301.759766
251.179596	38164.730469
257.153687	69277.523438
259.20401	10075.830078
265.195892	11818.580078
267.210907	95225.703125
269.190613	28354.890625
275.164215	49949.988281
283.205505	10921.790039
284.213287	16724.570312
285.221313	83174.320312
286.157104	9570.669922
291.209808	13468.240234
309.221588	77691.070312
327.232208	99695.242188
345.242889	988652.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119402
PEPMASS=345.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=medroxyprogesterone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C
INCHI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1
INCHIAUX=FRQMUZJSZHZSGN-HBNHAYAOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119402
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119402
SCANS=3990
55.0177	45114.410156
55.054001	75199.21875
57.033501	12269.070312
59.049	9443.780273
67.053902	206301.0
69.033501	12113.650391
69.069603	63690.511719
77.038597	17623.109375
79.0495	10135.269531
79.053902	140609.703125
81.032997	12033.80957
81.069504	123649.296875
83.048798	212285.5
83.085197	10330.019531
85.064697	18454.839844
87.043503	11739.110352
91.053902	96966.25
93.069504	221126.296875
95.048798	86822.53125
95.085098	333119.09375
97.0644	2751156.0
99.080101	22798.25
103.054199	13895.139648
105.044899	18845.179688
105.069603	223957.59375
107.049202	15117.469727
107.085197	140517.0
108.056801	37197.519531
109.057899	9543.519531
109.064499	88921.828125
109.1008	68461.859375
111.0802	43365.699219
117.069702	36605.308594
119.077103	10316.019531
119.085098	184108.203125
121.064301	31728.339844
121.1007	98652.46875
123.080101	6152995.0
124.083801	25708.75
129.069397	23882.230469
131.085205	102397.898438
133.065002	10567.240234
133.100998	132526.59375
135.079895	70881.640625
135.116394	50845.371094
137.095795	353646.0
141.068893	10706.799805
142.077393	14908.160156
143.085297	66288.171875
144.093307	11448.849609
145.1008	193566.703125
147.079895	18342.970703
147.116592	139463.796875
149.095901	32584.279297
149.132095	19571.419922
151.111694	27889.400391
152.839996	9549.070312
155.085403	25528.490234
156.092697	18940.859375
157.100998	88000.492188
158.110397	8832.040039
159.080597	10152.849609
159.116592	113119.796875
161.095993	38996.878906
161.132507	86396.382812
163.111603	67763.367188
163.147995	17456.880859
165.126602	12041.730469
169.101105	50760.761719
171.116501	81079.296875
173.096405	10262.0
173.132095	106739.898438
175.111404	34325.878906
175.147797	89984.460938
177.126801	68183.453125
181.099792	10788.55957
183.116302	33123.820312
185.132294	57417.449219
187.110901	24510.5
187.148407	55092.0
189.127304	58193.859375
189.164001	12035.849609
191.143295	47108.210938
195.117203	12346.669922
197.131897	44033.421875
199.148407	40704.109375
203.143494	26893.419922
203.180603	13605.650391
205.158295	37560.050781
209.133102	11441.490234
211.147903	40615.671875
213.163605	17153.849609
214.135696	29980.470703
215.143494	43462.949219
217.1586	21667.910156
223.148499	13096.519531
225.163406	24160.539062
225.896393	8669.540039
227.179092	20618.699219
229.158005	9761.070312
231.174194	15496.900391
239.142593	11952.19043
245.189896	9340.429688
251.177902	17065.480469
255.176193	12410.580078
257.1539	41074.621094
265.19751	10851.370117
267.21109	48751.289062
269.191315	18009.570312
273.183807	10792.799805
275.164795	22658.939453
285.222198	42665.789062
291.212494	9344.040039
309.221191	30941.339844
327.231995	52569.410156
345.095306	10678.929688
345.243011	535554.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119405
PEPMASS=345.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=medroxyprogesterone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C
INCHI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1
INCHIAUX=FRQMUZJSZHZSGN-HBNHAYAOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119405
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119405
SCANS=3991
55.0541	8102.939941
67.053902	38695.390625
68.195999	8819.040039
69.069397	11988.099609
79.053802	30724.330078
81.069603	32604.099609
83.048798	48911.101562
85.064697	9502.549805
91.053703	25620.599609
93.069603	59326.300781
95.048698	26141.699219
95.085197	72313.476562
97.0644	753829.125
105.069603	48385.25
107.085602	25516.800781
109.064697	19829.269531
109.101097	16840.669922
117.07	8324.740234
119.085297	48249.828125
119.869797	8386.480469
121.100899	20572.710938
123.0802	1681904.0
127.454201	8114.97998
128.188507	7991.549805
128.8508	7401.970215
131.085602	21299.179688
133.100906	41310.929688
135.080307	19803.779297
135.116592	19149.980469
137.095703	93070.546875
143.085098	21980.070312
145.100906	43268.488281
147.0793	9764.709961
147.116501	35135.570312
147.129501	8020.089844
149.132294	9574.44043
157.100601	12678.759766
159.117004	25786.080078
161.094604	11476.320312
161.132202	21324.480469
163.111496	24938.390625
163.147202	8755.389648
169.1008	17359.960938
171.116592	21882.050781
173.131897	36125.128906
175.111694	14361.879883
175.147995	20046.369141
176.970398	17731.710938
177.127304	19902.759766
181.1026	8587.139648
183.117203	9920.830078
185.132706	17281.529297
187.148407	12238.950195
189.126297	15426.379883
191.143295	12436.679688
197.132294	12599.830078
205.159195	14122.910156
211.146194	10940.019531
214.134506	13183.290039
215.141907	9743.849609
217.158493	9074.94043
227.180099	11152.80957
250.115601	9188.129883
257.156097	15285.099609
264.4133	8427.370117
267.210114	8675.110352
285.221497	13308.370117
327.231506	21375.359375
345.243011	137768.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119407
PEPMASS=158.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119407
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119407
SCANS=3992
53.038399	2698006.0
53.041401	984906.875
55.0508	3896362.0
55.054001	109219800.0
55.0574	23168430.0
55.0592	3925701.0
66.884697	508409.1875
82.939003	505442.0
83.042702	4811149.0
83.048798	140051600.0
83.055099	17990230.0
83.057999	4615326.0
94.471001	497945.09375
158.080795	1484538.0
168.2202	531303.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119409
PEPMASS=158.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119409
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119409
SCANS=3993
53.038399	1936011.0
55.050701	2634748.0
55.054001	73877616.0
55.0574	14104960.0
55.059101	2876508.0
77.985397	427057.40625
83.042702	2761244.0
83.048798	88198496.0
83.055	10284620.0
83.057999	3128185.0
122.853798	397838.90625
158.081299	719512.625
176.657394	408519.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119411
PEPMASS=158.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119411
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119411
SCANS=3994
53.013199	46325.480469
53.0383	496562.40625
53.041599	100270.703125
55.050701	629197.8125
55.054001	18154490.0
55.0574	3480850.0
55.059101	749705.8125
70.064697	75251.890625
75.026001	32291.679688
76.039001	52334.511719
82.064903	15546.55957
82.8284	17643.810547
83.042603	663227.3125
83.048798	20869130.0
83.055	2490592.0
83.057899	769459.8125
93.036201	63958.421875
112.0755	61928.789062
112.083603	23834.769531
126.073097	48304.210938
140.070404	35401.800781
158.080994	169898.796875
158.096405	34070.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119413
PEPMASS=158.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119413
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119413
SCANS=3995
53.013302	22439.589844
53.038399	213032.5
53.041599	41625.269531
55.0508	304825.5
55.054001	8261795.0
55.0574	1602335.0
55.0592	321626.6875
56.5275	9966.580078
59.521702	8307.509766
70.064796	81031.429688
75.025703	36876.519531
75.176697	9205.929688
76.039398	13854.860352
79.671097	9598.480469
83.042702	309197.40625
83.048897	9680848.0
83.055099	1143909.0
83.057999	338415.59375
84.959396	27169.800781
93.0364	84706.421875
112.0755	52324.050781
112.083702	15691.589844
126.073196	71157.851562
129.069305	8106.25
140.070908	12999.639648
148.039398	11511.200195
158.081299	92396.523438
158.096893	30866.669922
168.508499	10592.75
171.762299	8995.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119415
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119415
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119415
SCANS=3996
53.013401	9413.200195
53.0383	96566.953125
53.041599	22698.390625
55.050701	146086.703125
55.054001	3895291.0
55.0574	742000.375
55.059101	145558.59375
56.964802	9460.150391
70.064796	88958.648438
75.025803	37386.058594
76.039001	11635.849609
79.021202	12193.799805
83.042603	148106.796875
83.048798	4560820.0
83.055	526278.8125
83.057899	157923.296875
84.959503	38913.648438
93.036301	114930.203125
107.051804	10868.339844
112.075401	50563.078125
116.070999	9684.429688
126.072998	105728.398438
136.413895	7703.379883
140.070206	13100.889648
145.142303	8022.930176
158.081207	46940.691406
158.096603	36652.769531
158.109604	7926.859863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119417
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119417
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119417
SCANS=3997
50.272701	8139.169922
50.3815	9110.349609
53.0387	16858.769531
55.050701	60101.300781
55.054001	1800544.0
55.0574	330656.5
55.059101	66252.546875
61.8564	8390.790039
76.038902	234489.203125
76.044403	28421.640625
83.042603	948926.375
83.048698	29243770.0
83.055	3410625.0
83.057899	1023635.0
112.075401	186677.59375
130.085907	85968.34375
140.070297	3270734.0
140.083694	180713.09375
140.089401	109181.398438
158.080994	7154258.0
158.096893	342297.3125
158.103607	227529.90625
171.740097	8231.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119418
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119418
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119418
SCANS=3998
55.054001	9453215.0
55.0574	1573259.0
56.507301	450384.5
60.4384	414463.0
64.607498	448440.90625
71.940201	474291.8125
76.039398	965281.125
77.857803	481900.59375
80.897697	466772.09375
83.042702	3318851.0
83.048798	107364400.0
83.055099	12426280.0
83.057999	3842521.0
95.0019	423080.0
112.076103	575648.375
118.811203	427885.3125
121.803001	396730.09375
127.580299	387505.5
127.900703	456946.40625
140.070404	12585440.0
145.9841	506492.6875
152.924194	469292.5
164.033401	462256.90625
167.547195	414771.09375
173.746506	472214.3125
174.185806	475422.1875
202.046707	432.679993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119420
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119420
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119420
SCANS=3999
52.306801	16748.109375
55.0508	62703.109375
55.054001	1612358.0
55.0574	325274.6875
55.0592	58049.050781
76.039101	171510.796875
76.044197	26201.529297
83.042702	568481.375
83.048798	16707500.0
83.055099	2158452.0
83.057999	569579.625
85.529602	15225.219727
112.075401	140336.296875
130.085999	73467.070312
136.551697	19503.25
140.070404	1953696.0
140.083694	133143.59375
153.414001	19848.820312
158.306595	15614.700195
177.344406	16373.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119422
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119422
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119422
SCANS=4000
51.154701	9730.25
53.324501	7657.22998
55.054001	264591.8125
55.0574	48521.25
70.065102	12631.599609
76.039001	26451.75
77.237099	8693.580078
79.720596	7801.209961
83.042603	89584.898438
83.048798	2748228.0
83.055	321434.8125
83.057899	94627.796875
112.075401	114805.296875
122.437599	7799.580078
126.0737	16196.790039
130.086899	8340.950195
130.203506	7698.839844
140.070297	469064.59375
140.083405	25712.550781
147.227203	8482.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119425
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119425
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119425
SCANS=4001
53.013302	18063.580078
53.038399	163376.703125
55.054001	5952006.0
55.6525	13263.55957
83.048897	4413126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119427
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119427
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119427
SCANS=4002
53.013199	32093.279297
53.038399	178226.5
55.054001	6214286.0
55.057201	202965.5
64.067398	13638.629883
70.064796	14247.05957
74.011803	12911.360352
83.048798	4214962.0
133.303207	13233.780273
138.476593	14546.740234
143.539597	12852.900391
144.958496	13242.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119429
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119429
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119429
SCANS=4003
53.0131	18677.550781
53.0383	171783.40625
54.998501	17006.830078
55.054001	6317712.0
55.111099	12165.040039
76.150101	11804.30957
77.866302	12309.410156
79.197403	11701.0
83.048698	4587757.0
107.541496	13363.200195
110.748802	13266.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119432
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119432
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119432
SCANS=4004
55.0541	546884.0
60.154598	13433.219727
65.064499	11484.879883
76.0392	63697.410156
78.615196	15013.799805
83.048897	5962030.0
112.0755	39437.371094
112.111397	26439.490234
115.535896	15800.219727
130.085999	16399.300781
130.122101	16676.580078
133.117294	11152.009766
140.070404	461919.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119433
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119433
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119433
SCANS=4005
55.0541	627849.1875
65.338997	12761.25
67.2967	14353.330078
76.039001	62050.519531
83.048798	6903270.0
91.212097	13161.200195
104.226501	15858.040039
106.306099	14317.209961
112.0756	39214.988281
112.111504	21699.660156
135.6409	14524.900391
140.070297	547605.875
149.572006	18152.019531
180.959595	13015.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119435
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119435
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119435
SCANS=4006
53.195	15088.240234
55.0541	667080.875
76.039101	86587.296875
83.048897	7029287.0
83.761101	14138.219727
95.911797	15142.299805
111.086098	15660.080078
112.075302	43188.679688
112.111504	22329.769531
118.189102	14675.549805
130.085403	18870.099609
137.980698	14876.080078
140.070297	515382.59375
176.370407	13777.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119437
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119437
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119437
SCANS=4007
51.156799	12605.080078
55.054001	528777.8125
76.039001	55716.710938
77.522003	12321.959961
78.5392	16480.859375
81.082603	13936.820312
83.048798	5520305.0
84.949997	14893.709961
89.855904	13182.830078
112.0746	28604.929688
112.111603	22075.509766
130.085693	17134.0
140.070206	433211.1875
140.081406	28039.529297
144.336197	13396.790039
172.216095	15102.889648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119439
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tiglylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119439
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119439
SCANS=4008
55.054199	370097.09375
55.197701	11597.219727
58.1222	10846.629883
63.514599	9886.799805
66.3255	10614.490234
69.144501	10018.759766
76.0392	53260.460938
83.049004	4518675.0
109.2491	12664.469727
112.075401	20381.230469
112.1119	27867.740234
122.843803	11289.169922
138.529907	10717.879883
140.070496	354658.3125
155.192993	10472.299805
205.487396	11425.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119440
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methyl cinnamate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)/C=C/c1ccccc1
INCHI=InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
INCHIAUX=CCRCUPLGCSFEDV-BQYQJAHWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119440
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119440
SCANS=4009
50.542999	8042.569824
51.023201	16755.900391
56.9646	258208.90625
56.968102	48738.359375
57.069801	9821.459961
58.6063	7447.77002
70.980202	49858.269531
77.038597	43135.589844
80.504204	7604.080078
84.959396	959784.625
84.965797	111901.101562
84.968803	34526.589844
89.059601	9151.049805
91.054001	27751.359375
94.041496	8422.919922
95.048798	504281.90625
95.056396	48538.230469
102.046097	67055.523438
102.054298	8184.419922
102.969902	199089.296875
103.053902	2366921.0
103.062599	212237.90625
103.066399	78008.101562
105.044403	347146.6875
105.053299	29353.099609
105.070099	7396.77002
116.0569	7993.870117
116.985703	58018.828125
117.2911	8439.370117
120.980301	74071.351562
121.064598	48147.078125
125.0746	6748.169922
131.048996	2882998.0
131.061096	182257.59375
131.066299	101977.898438
134.996201	37210.71875
145.083893	42038.460938
148.975693	11291.19043
163.075195	110679.703125
163.092697	11564.769531
163.148102	12381.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119442
PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methyl cinnamate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)/C=C/c1ccccc1
INCHI=InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
INCHIAUX=CCRCUPLGCSFEDV-BQYQJAHWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119442
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119442
SCANS=4010
51.023102	16802.830078
56.9646	274892.8125
56.968201	51984.621094
57.069599	9768.669922
58.167999	7087.490234
70.980202	44369.441406
77.038399	34806.398438
81.452499	7361.620117
82.648499	6687.02002
84.959396	950892.125
84.965797	107933.796875
84.968803	36799.828125
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163.0923	11087.240234
163.1483	13409.69043
187.411804	6869.620117
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006119444
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119444
SCANS=4011
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197.676407	9468.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119446
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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PI=PI
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006119446
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119446
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END IONS

BEGIN IONS
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PEPMASS=163.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=CCRCUPLGCSFEDV-BQYQJAHWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119448
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119448
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006119449
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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INCHIAUX=NCYCYZXNIZJOKI-OVSJKPMPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119449
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119449
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00006119451
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119451
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BEGIN IONS
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BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006119458
PEPMASS=285.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00006119458
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006119460
PEPMASS=285.221
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COLLISION_ENERGY=N/A
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00006119460
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BEGIN IONS
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267.212097	30120.919922
285.222809	10994.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119469
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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PI=PI
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INCHIAUX=NCYCYZXNIZJOKI-OVSJKPMPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119469
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119469
SCANS=4025
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267.21109	614314.8125
285.220886	436225.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119470
PEPMASS=285.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
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INCHIAUX=NCYCYZXNIZJOKI-OVSJKPMPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119470
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119470
SCANS=4026
109.064903	92689.132812
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255.208298	90818.382812
257.225311	188992.296875
267.210907	1465448.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119472
PEPMASS=285.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=all-trans-retinal - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
INCHI=InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
INCHIAUX=NCYCYZXNIZJOKI-OVSJKPMPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119472
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119472
SCANS=4027
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267.210693	824266.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119474
PEPMASS=285.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=all-trans-retinal - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
INCHI=InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
INCHIAUX=NCYCYZXNIZJOKI-OVSJKPMPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119474
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119474
SCANS=4028
79.648598	16201.429688
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255.210403	29848.570312
257.225311	40777.21875
267.160706	29227.859375
267.210693	510320.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119476
PEPMASS=285.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=all-trans-retinal - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
INCHI=InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
INCHIAUX=NCYCYZXNIZJOKI-OVSJKPMPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119476
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119476
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267.210785	382994.40625
285.09201	12689.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119477
PEPMASS=285.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=NCYCYZXNIZJOKI-OVSJKPMPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119477
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119477
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006119479
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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INCHIAUX=UJVLDDZCTMKXJK-WNHSNXHDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119479
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119479
SCANS=4031
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342.215607	7958324.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119481
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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INCHIAUX=UJVLDDZCTMKXJK-WNHSNXHDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119481
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119481
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342.216309	7200342.0
END IONS

BEGIN IONS
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PEPMASS=341.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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INCHIAUX=UJVLDDZCTMKXJK-WNHSNXHDSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006119483
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119483
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342.217804	6941720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119485
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MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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SPECTRUMID=CCMSLIB00006119485
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342.21579	22752940.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119486
PEPMASS=341.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00006119490
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006119495
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHI=InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
INCHIAUX=UJVLDDZCTMKXJK-WNHSNXHDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119495
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119495
SCANS=4040
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277.162292	3505974.0
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281.156311	4620309.0
281.190399	8306530.0
283.169586	64064580.0
287.179993	12290760.0
295.205994	15023820.0
297.188507	4322892.0
305.190613	53301400.0
323.201385	67123480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119497
PEPMASS=341.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Canrenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C
INCHI=InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
INCHIAUX=UJVLDDZCTMKXJK-WNHSNXHDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119497
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119497
SCANS=4041
55.017799	33879.511719
55.054199	39568.628906
57.033501	17607.070312
65.038399	13583.75
67.0541	59280.058594
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79.0541	332093.8125
81.069702	82254.859375
83.049004	294584.09375
86.373596	9280.219727
88.519699	7668.470215
91.0541	333147.0
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95.0494	23942.689453
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105.0448	9860.450195
105.069801	461912.90625
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107.235298	32075.619141
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111.0439	56849.589844
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117.069702	78694.203125
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121.100998	102751.601562
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128.061996	23710.859375
129.069702	58355.769531
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131.085403	196524.0
133.064606	46972.539062
133.101105	123213.398438
135.080399	97679.84375
135.116699	20076.740234
137.0961	36821.03125
141.069794	59725.5
142.077606	28174.630859
143.085297	397382.3125
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145.100998	309228.09375
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160.087906	13047.969727
161.095993	127193.203125
161.133102	12003.160156
163.111603	67879.40625
165.090897	43575.128906
167.085098	14255.549805
169.100998	318741.1875
170.108597	16600.230469
171.080597	34228.339844
171.116592	53984.941406
173.095993	296999.40625
173.131393	15478.629883
173.499603	16663.419922
175.111603	113997.203125
177.127502	33268.390625
179.106705	70976.15625
181.1008	43948.539062
181.120895	20346.390625
182.124695	13801.629883
183.116699	72995.09375
185.132294	59227.050781
187.111694	440247.1875
189.126602	17902.939453
193.100693	20068.429688
195.116394	35194.25
197.132095	25432.660156
199.111893	20360.859375
199.147095	18472.830078
201.128296	14101.150391
205.122299	137547.09375
208.123993	11173.639648
209.132904	29110.820312
213.126801	10974.419922
221.131607	17885.150391
223.148102	18339.849609
265.159088	16044.580078
283.169586	47837.660156
288.707001	10050.419922
305.190094	12917.990234
323.200409	18504.179688
341.21109	754954.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119499
PEPMASS=341.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Canrenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C
INCHI=InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
INCHIAUX=UJVLDDZCTMKXJK-WNHSNXHDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119499
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119499
SCANS=4042
50.9664	7579.549805
55.017799	17751.900391
55.0541	18262.740234
57.033401	9582.660156
67.054001	28492.369141
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91.053902	183478.40625
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105.069603	261568.40625
105.2145	7440.220215
106.933403	8252.990234
106.942001	27095.910156
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111.043503	31987.640625
115.053703	8759.639648
117.069504	47439.980469
119.059799	13120.730469
119.085197	162354.796875
121.064697	27643.189453
121.100899	65787.273438
123.0802	31439.679688
125.058998	9608.820312
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129.069595	32373.990234
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133.1008	63348.300781
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135.115906	13478.599609
137.095398	15336.55957
141.069397	28545.390625
142.077698	26266.960938
143.085297	175233.796875
145.064804	16602.359375
145.088898	10278.469727
145.100906	174595.703125
147.080093	57891.238281
147.117004	25184.570312
149.095596	45623.371094
154.078003	15166.070312
155.085205	24075.070312
156.092896	10177.259766
157.100998	70744.882812
159.080093	37923.011719
159.116394	45863.421875
161.0961	69955.851562
163.111694	27737.189453
165.090805	20094.359375
167.106705	11012.080078
169.100906	152304.296875
170.109604	15933.709961
171.0802	12465.69043
171.116806	27715.599609
173.095901	128272.796875
173.501099	11959.679688
175.111496	53046.011719
177.1259	10728.889648
179.106796	31554.109375
181.101303	18969.460938
183.116806	31013.369141
185.093094	8520.230469
185.132294	28630.029297
187.111603	194185.59375
189.128006	11355.089844
195.117401	14525.969727
197.132401	10634.099609
205.122406	58937.410156
221.131699	11720.30957
223.149002	12175.900391
235.1474	8257.5
283.170013	17477.039062
341.211792	330943.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119500
PEPMASS=341.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Canrenone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C
INCHI=InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
INCHIAUX=UJVLDDZCTMKXJK-WNHSNXHDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119500
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119500
SCANS=4043
55.053902	18208.779297
62.755199	8687.709961
67.054001	11316.639648
71.048798	25815.470703
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83.048698	69651.898438
91.053902	85356.75
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99.043602	67364.851562
105.069603	90590.546875
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109.1008	25666.970703
117.069603	18480.759766
119.085197	70095.210938
121.064499	9615.139648
121.100998	25124.869141
129.069107	12533.160156
131.085205	40942.570312
133.1008	37729.769531
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143.085007	86913.953125
145.0634	11054.719727
145.1008	79537.15625
145.983307	9706.700195
147.080307	28575.439453
147.116806	12199.799805
149.096405	20874.240234
154.077194	10480.05957
155.0858	15964.339844
157.100998	27502.589844
159.0802	8758.530273
159.116196	14054.860352
161.095901	20356.230469
163.110794	16119.299805
165.054794	8725.44043
165.090607	10232.959961
169.1008	63880.660156
171.117203	8342.660156
173.095795	46507.671875
175.111694	27936.029297
179.106796	9666.599609
183.115707	16850.240234
185.132797	15370.969727
187.111404	102431.101562
205.121994	24123.330078
231.802902	8769.990234
341.211304	161009.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119502
PEPMASS=140.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aceturic acid - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119502
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119502
SCANS=4044
52.539299	8162.209961
74.096397	11892.55957
82.345001	8094.399902
118.357597	8206.44043
129.971695	9605.110352
134.527695	8711.280273
140.031494	395885.1875
140.044693	16548.179688
140.067902	84533.890625
140.108307	8231.030273
154.059799	9110.009766
173.496994	16563.359375
185.727707	8284.360352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119504
PEPMASS=140.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aceturic acid - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119504
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119504
SCANS=4045
53.549099	7367.77002
54.052502	7728.100098
61.4562	8509.360352
65.146202	8538.049805
72.045601	7224.600098
74.096397	15902.910156
76.370903	8701.299805
80.250298	8310.490234
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126.374001	7763.569824
140.031494	382571.59375
140.044693	12915.910156
140.067795	80834.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119506
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119506
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119506
SCANS=4046
50.015202	146698.703125
51.019901	61748.679688
51.0228	1891276.0
51.025902	350137.6875
51.027401	68783.546875
52.031101	21150.810547
53.0023	13770.459961
53.038502	287609.3125
53.041599	46536.789062
53.1978	13727.150391
55.0177	358979.1875
55.021099	59439.289062
58.797798	14879.780273
63.023102	59349.109375
65.033897	41844.621094
65.038399	1358360.0
65.042702	191684.703125
65.044701	46590.921875
66.046204	51053.410156
67.0541	71529.671875
75.023201	35917.71875
76.030998	23334.589844
77.032898	180809.09375
77.038399	5686929.0
77.043999	671929.0
77.046501	213596.796875
78.046204	382587.0
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81.033302	70926.992188
91.054001	15071410.0
91.061203	1510709.0
91.0644	509010.5
93.062302	310415.5
93.069702	10109540.0
93.077103	968864.625
93.080299	339849.6875
94.041199	677756.625
94.048698	56060.28125
94.065804	26907.039062
95.049004	25940270.0
95.056602	2406691.0
95.059898	876411.6875
97.053299	56322.71875
101.038399	21277.400391
102.046303	802605.875
102.054497	60785.5
103.0541	17379580.0
103.062599	1460878.0
103.066399	605016.875
104.1437	17899.890625
105.044601	12641020.0
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105.057198	444693.6875
106.041496	105634.398438
109.065804	27908.380859
111.043999	107498.296875
119.049202	134951.5
120.044998	35529.570312
120.056702	62807.351562
120.676804	33665.109375
121.064598	74388568.0
121.0755	4874731.0
121.080002	2485818.0
121.455597	29610.490234
129.044098	23504.880859
138.056503	34204.839844
138.0914	539080.5
138.104401	28442.669922
202.0784	648.289978
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119508
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119508
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119508
SCANS=4047
50.015301	144232.0
50.018101	23040.359375
51.02	65741.359375
51.0229	1887687.0
51.025902	326116.3125
51.027401	76930.921875
52.0312	20965.5
53.0023	12941.5
53.038502	314159.09375
53.041599	53216.210938
53.586102	15569.599609
55.017799	390177.3125
55.021099	66392.226562
59.181099	14355.19043
62.696899	13519.959961
63.023201	56088.140625
65.034203	48419.230469
65.038498	1435085.0
65.042801	189032.203125
65.044899	58130.359375
66.046303	65155.851562
67.0541	63555.398438
73.0326	15624.740234
75.023399	27759.210938
77.032997	207831.5
77.038498	6293254.0
77.044098	715703.8125
77.0466	217535.703125
78.046303	444169.5
78.051903	50215.890625
79.054199	150196.90625
81.033401	68417.03125
81.0382	24788.789062
89.038902	28619.730469
90.0467	22567.089844
91.054199	15704430.0
91.061401	1477129.0
91.064499	522414.09375
93.069901	10941810.0
93.077202	995953.625
93.080399	361946.0
94.041298	698743.125
94.048798	55222.808594
94.065598	32792.910156
95.049103	25645310.0
95.056702	2250166.0
95.059998	852318.375
97.053398	66261.71875
102.046501	726846.1875
102.054604	51985.980469
103.054199	18167190.0
103.062698	1447983.0
103.066399	627649.6875
105.044701	12171680.0
105.053497	940431.125
105.057297	427170.1875
106.041603	97006.070312
109.064499	36183.078125
111.044098	99698.09375
119.049202	149929.796875
120.0438	26560.220703
120.057198	77412.359375
120.678497	32095.380859
121.064796	74662096.0
121.0756	4692269.0
121.080101	2449778.0
129.045395	26579.560547
138.091507	497117.40625
202.078003	711.780029
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119510
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119510
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119510
SCANS=4048
50.015301	137800.0
51.022999	1752250.0
51.026001	307764.6875
51.0275	66564.882812
53.002602	21682.349609
53.038601	270796.90625
53.041698	38586.039062
53.3195	11556.589844
53.4706	11225.870117
55.017799	365438.8125
55.021198	52283.800781
56.739201	12638.469727
58.137299	16460.689453
63.0233	58968.878906
63.928398	12465.030273
65.038498	1280275.0
65.0429	164736.296875
65.044899	58279.710938
66.046402	56394.019531
67.054298	59911.109375
74.0158	26700.320312
75.0233	26944.279297
76.031303	17374.619141
77.032997	174367.90625
77.038597	5461599.0
77.044098	613299.8125
77.0467	204404.203125
78.046402	408146.6875
78.052002	39915.910156
79.054199	145493.796875
81.033501	62242.859375
81.0383	22391.439453
90.0467	23879.220703
91.054199	14429850.0
91.061401	1347766.0
91.064598	501485.5
92.049698	18803.130859
93.069901	10289800.0
93.077301	927083.625
93.080498	352805.90625
94.041397	668830.3125
94.048798	46483.089844
94.065697	31149.730469
95.049202	23984880.0
95.056801	2084459.0
95.059998	814793.3125
97.053398	54622.730469
102.046501	693773.0
102.054703	46347.328125
103.054298	17205690.0
103.062798	1366504.0
103.066597	612358.3125
105.0448	11615120.0
105.053497	890751.375
105.057404	418163.8125
106.041702	100328.601562
109.064796	42938.570312
111.044296	96098.703125
119.049301	136371.203125
120.044701	48060.128906
120.057297	55253.050781
120.677902	21890.179688
121.064903	70238408.0
121.075699	4369242.0
121.080299	2364894.0
129.045395	19063.449219
138.091705	487995.59375
171.149796	20664.349609
202.078201	934.159973
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119511
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119511
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119511
SCANS=4049
50.015202	129836.203125
51.019901	53554.078125
51.0229	1603620.0
51.025902	273616.3125
51.027401	61452.539062
52.031101	17995.630859
53.038502	254661.5
53.041599	40306.910156
53.0434	13742.889648
54.000801	10837.070312
54.5228	12421.719727
55.017799	340063.1875
55.021099	52523.789062
60.706402	12325.290039
62.015598	24534.609375
63.023201	45866.230469
65.038399	1245600.0
65.042801	160823.40625
65.0448	52799.570312
66.046303	46597.160156
67.054001	62908.101562
75.023399	31246.179688
76.030998	18588.820312
77.038498	5486026.0
77.043999	595378.0
77.046501	208242.5
78.046303	370943.09375
78.051804	40811.351562
79.0541	141028.40625
81.033302	62429.871094
89.038902	20573.970703
90.0467	15673.019531
91.0541	14345370.0
91.061302	1311436.0
91.0644	495816.40625
91.1166	15049.25
92.049797	21709.980469
93.069801	10266660.0
93.077202	907154.875
93.080299	354143.09375
94.041298	660706.625
94.048897	52905.980469
94.051201	13864.919922
94.065399	36785.578125
95.049004	23872510.0
95.056602	2030905.0
95.059898	818922.125
96.052803	22068.669922
97.053299	52789.949219
102.046402	637527.125
102.054497	40891.320312
103.0541	16660440.0
103.062599	1296238.0
103.066399	593118.625
105.044601	11201950.0
105.053398	840885.625
105.057198	397505.8125
106.041603	109619.796875
109.065697	23323.830078
111.044098	101931.203125
119.049202	157114.90625
119.059898	32856.988281
120.044601	38444.328125
120.057198	41948.960938
121.064697	68956624.0
121.0755	4185576.0
121.080002	2346249.0
129.045197	16599.669922
138.056503	29268.890625
138.091507	475625.40625
138.104507	21558.740234
202.078506	728.48999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119513
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119513
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119513
SCANS=4050
50.015202	117153.898438
51.0229	1553489.0
51.025902	282011.90625
51.0275	59118.691406
52.030998	33718.820312
53.002399	18931.289062
53.038502	249942.09375
53.041599	45166.019531
55.017799	316057.59375
55.021198	50440.839844
59.730099	11893.870117
61.007702	11240.990234
63.023102	48444.300781
65.038399	1182102.0
65.042801	158087.59375
65.044701	41098.878906
66.046402	58681.859375
67.0541	71836.203125
74.015602	17363.580078
75.0233	22274.259766
76.030899	19963.070312
77.032997	150659.5
77.038498	4785446.0
77.043999	538997.3125
77.0466	184676.5
78.046303	344227.09375
78.051903	39956.390625
79.0541	127143.296875
79.059601	17869.839844
81.033401	65050.601562
89.0392	21407.619141
91.0541	13172800.0
91.061302	1250823.0
91.0644	459219.8125
92.049797	23360.990234
93.069801	9335649.0
93.077202	857154.3125
93.080399	316967.8125
94.041298	605365.125
94.048798	48037.460938
94.065201	43948.429688
95.049004	22066420.0
95.056602	1942045.0
95.059898	771102.8125
96.053398	15246.030273
97.0541	31144.599609
102.046303	656942.375
102.054901	51180.699219
103.0541	15462320.0
103.062698	1242115.0
103.066399	555086.1875
105.044601	10820670.0
105.053398	834481.625
105.057198	385150.1875
106.041496	70711.921875
109.064796	22565.449219
111.044098	79432.007812
119.049103	134923.09375
119.059502	25283.039062
120.044098	45217.648438
120.056801	43885.378906
120.6772	27272.390625
121.064697	61446720.0
121.0755	3858758.0
121.080101	2110911.0
121.455299	25095.199219
129.044403	20404.019531
138.054901	35642.660156
138.091507	431738.5
202.078506	1036.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119515
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119515
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119515
SCANS=4051
50.015499	14072.450195
51.0233	16298.379883
53.002499	13844.0
55.0182	10517.459961
62.3512	8688.360352
65.038902	24814.949219
65.1054	8817.519531
67.336304	8894.639648
77.038902	52743.53125
91.054398	30273.050781
103.055199	15729.469727
104.707199	12292.240234
120.057999	11683.580078
120.677696	30892.859375
121.0644	52058220.0
121.075302	3183072.0
121.079803	1664334.0
121.254501	12295.240234
121.454102	20461.539062
138.091202	3090473.0
138.104401	148895.40625
138.109695	99989.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119517
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119517
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119517
SCANS=4052
50.0154	21362.789062
51.023201	19908.710938
53.002602	12079.389648
65.038803	28505.490234
66.4618	8237.599609
74.595596	9822.089844
77.038803	66930.523438
91.054298	26395.650391
94.065697	15872.389648
103.055099	12924.150391
120.043297	14729.669922
120.058098	21108.269531
121.064301	52046872.0
121.075302	3147610.0
121.079697	1786156.0
138.091095	3317178.0
138.104202	163046.40625
138.109604	106871.5
138.117004	34839.101562
173.474899	19389.619141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119519
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119519
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119519
SCANS=4053
50.015499	13887.799805
50.132999	8938.849609
50.166599	10251.400391
51.023201	24544.869141
52.0313	10204.139648
54.597099	9025.990234
55.797699	11205.889648
65.039001	37444.53125
77.038902	69680.179688
78.046204	10902.519531
91.054497	37402.761719
103.053299	10856.299805
120.043701	14744.30957
120.054199	12084.870117
120.677399	19786.099609
121.0644	58181080.0
121.075302	3504567.0
121.079697	1978557.0
138.091095	3021682.0
138.104294	144648.703125
138.109695	102974.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119521
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119521
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119521
SCANS=4054
50.015598	10350.179688
51.023201	21415.679688
53.0023	11192.280273
53.038799	11549.929688
53.6022	9415.900391
55.018398	11170.549805
55.360298	9173.959961
63.023102	12727.459961
65.038803	18805.939453
71.5448	8699.830078
74.596397	10733.379883
77.038902	63708.070312
91.054298	31785.109375
94.065498	20121.439453
103.055199	17251.189453
120.043198	11880.040039
120.0578	14652.169922
120.676804	16643.779297
121.064301	55321620.0
121.075302	3510330.0
121.079697	1876032.0
138.091095	2916492.0
138.104294	151349.59375
138.109695	91997.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119522
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119522
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119522
SCANS=4055
50.015301	17176.849609
51.023201	16854.810547
53.002602	12093.009766
53.039001	10258.339844
55.018101	9479.969727
63.023201	8395.780273
65.039001	22751.140625
67.069	8044.529785
76.582802	8911.719727
77.038902	55166.199219
78.046402	11161.790039
91.054398	31554.349609
94.065399	16939.539062
99.801498	10891.860352
103.054199	9002.730469
120.0438	8624.44043
120.057297	17425.689453
121.064301	51227632.0
121.075203	2992449.0
121.079597	1796113.0
138.091003	2763511.0
138.104095	124676.398438
138.109497	97918.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119524
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119524
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119524
SCANS=4056
50.015202	3240.929932
51.0228	43494.699219
55.017601	6841.919922
65.0383	32346.710938
76.9515	5141.830078
77.0383	175604.0
77.1278	6168.799805
78.045898	9821.139648
79.0541	4717.319824
90.942001	8264.230469
91.053902	321410.8125
91.169197	10718.530273
92.953499	5781.709961
93.069504	206608.0
93.188698	6677.120117
94.040901	14897.009766
94.93	13920.049805
95.048798	479556.5
95.171799	15216.709961
99.929703	3674.679932
102.046303	10529.700195
102.912697	4089.080078
102.919403	7962.189941
103.053902	341188.90625
103.185204	4601.97998
103.192703	11128.950195
104.9058	6642.060059
105.044403	243204.0
105.187103	7811.310059
118.064796	8063.209961
120.882797	7712.310059
120.8937	32495.119141
121.064499	1386389.0
121.241501	34773.019531
138.1026	5409.359863
177.753906	4261.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119525
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119525
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119525
SCANS=4057
51.0228	42038.199219
53.038502	5501.299805
55.0177	7804.27002
65.038399	31916.769531
77.0383	169144.40625
77.129097	3890.669922
78.046303	6408.339844
80.5056	3708.320068
88.5224	3938.330078
90.940498	8593.650391
91.053902	317905.3125
91.170799	7469.859863
92.952202	4861.310059
93.069603	219608.0
94.0411	13941.969727
94.927803	8928.700195
95.048798	441319.6875
95.173599	10561.55957
101.641403	3313.600098
102.045998	13285.730469
102.917297	6927.560059
103.054001	353563.6875
103.194603	6660.200195
104.903397	5897.649902
105.044502	255972.703125
105.1819	5696.399902
105.189003	6125.120117
105.9086	3258.399902
118.065002	11858.419922
119.048798	4595.799805
120.891098	25594.570312
121.064499	1340128.0
121.244003	22066.380859
138.091293	5292.169922
138.102097	8351.679688
144.080093	4138.799805
180.061798	3911.360107
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119527
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119527
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119527
SCANS=4058
51.0229	38979.558594
55.0177	11039.769531
65.038498	27039.509766
72.566299	3295.830078
77.038399	158582.0
77.129799	3551.169922
78.046204	5773.439941
87.630798	3514.330078
90.939499	5642.009766
91.0541	290312.59375
91.171501	8144.419922
93.069702	189813.296875
94.041199	8382.360352
94.926903	7030.27002
95.048897	404669.5
95.174103	7613.830078
102.046097	13178.139648
102.917198	5209.149902
103.0541	310158.59375
103.195702	7597.540039
105.044601	221544.203125
105.1903	5379.120117
118.0653	7913.830078
120.879402	7322.540039
120.890198	15124.320312
121.064697	1201913.0
121.245201	17790.980469
138.090393	4693.870117
205.751495	3857.469971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119529
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119529
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119529
SCANS=4059
51.0228	37152.269531
53.038502	4269.069824
55.0177	7407.560059
57.950001	3398.280029
61.363201	3530.98999
61.966202	3224.25
65.038399	24726.810547
76.951302	4894.600098
77.038399	138593.40625
77.128197	5056.02002
78.046501	5636.370117
86.778	3877.469971
89.144798	3799.050049
90.586403	3739.75
90.942101	8536.799805
91.0541	257936.296875
91.169502	8057.830078
93.069702	166544.0
93.188797	6517.779785
94.041199	11875.450195
94.923401	6043.149902
94.929703	10271.459961
95.048897	368677.09375
95.172203	11969.419922
102.0466	8809.469727
102.919098	8243.370117
103.0541	294617.3125
103.192902	6824.52002
104.905296	4963.189941
105.044601	208553.796875
105.187401	4265.799805
118.064796	10012.070312
120.893402	25256.439453
121.064697	1049768.0
121.231003	7574.910156
121.241997	27273.640625
138.102707	5431.359863
155.482697	3614.179932
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119531
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119531
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119531
SCANS=4060
51.022701	30460.240234
55.017502	7378.060059
58.738701	3454.0
59.082001	3682.98999
59.996101	3792.419922
65.0383	24399.519531
77.0383	138672.203125
78.046097	4789.080078
90.940102	5408.0
91.053902	259216.59375
91.170799	4405.740234
93.069504	174729.5
94.040604	9393.879883
94.927299	5443.700195
95.048698	356582.59375
102.046097	11182.480469
102.916901	4123.709961
103.053902	278796.3125
105.044403	213966.296875
108.799202	3903.969971
118.064697	7852.720215
120.890404	19242.259766
121.064499	1182393.0
121.233299	8618.589844
121.244698	12720.219727
138.102097	6090.22998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119533
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119533
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119533
SCANS=4061
77.1278	6002.22998
121.0644	3821063.0
173.497192	6980.859863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119534
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119534
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119534
SCANS=4062
65.693298	5531.080078
118.780098	5010.200195
120.414497	5668.359863
121.064598	3856487.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119536
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119536
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119536
SCANS=4063
54.462898	5192.970215
64.993797	5368.5
98.818497	4593.220215
121.064598	3137748.0
168.244904	4760.890137
186.414597	5314.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119538
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119538
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119538
SCANS=4064
65.415703	3734.310059
75.8246	4249.529785
85.239098	3575.780029
121.064499	3082485.0
154.022293	3860.23999
173.498505	5379.149902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119540
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCN)O
INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119540
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119540
SCANS=4065
78.823997	3494.149902
103.676804	3741.280029
116.870003	3730.719971
121.0644	2667099.0
145.722794	3596.699951
146.118103	3594.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119542
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methyl-4-hydroxybenzoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119542
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119542
SCANS=4066
51.0229	15334.320312
51.941601	8007.220215
53.038399	46769.550781
55.017799	19206.130859
60.957699	20058.259766
62.656799	7480.430176
65.0382	319965.5
65.042603	45883.390625
66.045998	77127.976562
69.872902	7831.370117
77.0382	34771.25
79.053902	475770.1875
79.0597	48162.808594
81.033203	9347.94043
81.069504	422888.8125
81.0755	45037.070312
84.959602	19635.109375
88.952202	35538.359375
91.053802	660075.8125
91.060997	57688.519531
91.155098	8565.780273
93.033699	11292.019531
94.040901	1006294.0
94.048401	87916.289062
94.051697	34697.730469
95.048798	380556.40625
95.056396	32410.789062
105.044296	238286.59375
106.962898	10446.0
107.048698	509094.59375
108.056999	12062.150391
109.0644	2964291.0
109.0737	200957.203125
109.077599	104217.898438
111.043701	89050.8125
111.0634	19651.279297
119.059898	99989.65625
121.039398	68902.898438
125.059196	46083.128906
131.5448	8377.69043
135.043701	698956.875
135.055496	173653.296875
135.065002	20714.410156
135.067001	25162.410156
153.054306	1074626.0
153.069702	51888.75
153.075302	31217.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119544
PEPMASS=160.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1756493 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
INCHI=InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119544
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119544
SCANS=4067
51.104698	3114802.0
53.038502	8445926.0
53.0411	2705675.0
55.017601	32518870.0
55.021	5470950.0
55.050701	13874720.0
55.054001	355996608.0
55.0574	61907920.0
55.059101	12301480.0
56.0494	8655840.0
56.052101	2720128.0
56.7411	2548850.0
57.033501	5595157.0
57.07	4527314.0
59.049	12305400.0
59.758999	2600587.0
61.207001	2715421.0
63.080799	2478252.0
67.054001	12840990.0
67.967201	2298805.0
69.033203	7113035.0
69.069603	20765370.0
77.586197	2489298.0
79.053902	58585080.0
79.059502	6699914.0
81.069603	49948220.0
81.075401	4576393.0
83.048698	12398860.0
83.085197	72836600.0
83.091499	7741300.0
87.0439	3668553.0
87.064796	2689586.0
91.054001	10058650.0
95.085403	6691982.0
97.100899	78625352.0
97.108597	6854922.0
101.096298	3201418.0
105.070198	5712329.0
107.085297	57791040.0
107.093903	4188749.0
119.060898	3705427.0
124.1119	31319770.0
124.122902	5906553.0
125.095802	44855808.0
142.122406	576900096.0
142.136398	26156440.0
142.142105	17428960.0
160.133102	345609504.0
160.156601	10031920.0
197.023193	2497736.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119546
PEPMASS=160.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1756493 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
INCHI=InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119546
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119546
SCANS=4068
53.038502	8878882.0
55.017601	29927770.0
55.020901	8260860.0
55.050701	13660290.0
55.054001	362174496.0
55.0574	63892860.0
55.059101	10929500.0
56.0495	7507710.0
56.052299	3454070.0
57.033298	10721360.0
57.07	6468798.0
59.049	12044330.0
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160.133102	434979104.0
160.156403	11720350.0
162.3228	4555108.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1756493 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
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INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119548
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119548
SCANS=4069
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142.141998	18297300.0
160.133102	395792288.0
160.197495	5259759.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119550
PEPMASS=160.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
INCHI=InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119550
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119550
SCANS=4070
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142.141907	15160780.0
160.133194	330651488.0
185.134399	3861690.0
205.457703	3772580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119551
PEPMASS=160.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1756493 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
INCHI=InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119551
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119551
SCANS=4071
50.649601	3948660.0
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136.315903	3777584.0
142.122406	477236288.0
142.141907	15131890.0
160.132996	314450112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119553
PEPMASS=160.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1756493 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
INCHI=InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119553
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119553
SCANS=4072
51.398499	2264106.0
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142.141998	76731928.0
143.106598	6401248.0
149.848694	2452291.0
173.475998	4199088.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119555
PEPMASS=160.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1756493 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
INCHI=InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119555
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119555
SCANS=4073
53.047401	4012538.0
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143.106598	6106224.0
173.496002	7682224.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119557
PEPMASS=160.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1756493 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
INCHI=InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119557
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119557
SCANS=4074
51.342701	2783794.0
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142.136398	66440112.0
142.142197	53367288.0
173.494797	6725746.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119559
PEPMASS=160.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1756493 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
INCHI=InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119559
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119559
SCANS=4075
66.923103	2743436.0
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194.978394	2806813.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119560
PEPMASS=160.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1756493 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
INCHI=InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119560
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119560
SCANS=4076
52.599201	1426012.0
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125.095703	9887159.0
142.122299	330772800.0
142.136307	14427400.0
142.142105	10895070.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119562
PEPMASS=160.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1756493 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
INCHI=InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119562
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119562
SCANS=4077
53.038399	33985.269531
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160.405701	10936.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119564
PEPMASS=160.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1756493 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
INCHI=InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119564
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119564
SCANS=4078
53.038399	36849.019531
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55.1092	50764.230469
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142.350403	17804.210938
160.133102	463893.90625
182.644196	13523.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119566
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1756493 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
INCHI=InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119566
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119566
SCANS=4079
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87.0438	13038.30957
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174.011093	12576.150391
175.670898	10765.620117
186.093597	11618.030273
187.154099	11223.379883
190.403107	11779.719727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119567
PEPMASS=160.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1756493 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
INCHI=InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119567
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119567
SCANS=4080
51.2803	10090.5
53.038399	33571.769531
53.843601	11721.740234
55.0009	51635.761719
55.0177	134236.203125
55.0541	1700977.0
55.1092	41053.480469
56.049301	34001.359375
57.033298	29024.630859
57.050301	12366.349609
57.069801	28886.189453
59.048901	38128.199219
67.054001	80584.757812
69.033203	16041.540039
69.069603	86350.453125
78.851196	12240.700195
79.0494	18000.339844
79.053902	258365.90625
81.064598	14072.049805
81.069603	211675.296875
82.064903	23289.869141
83.049004	34543.539062
83.085197	247152.40625
91.0541	40030.808594
92.050003	12645.910156
95.085197	24464.419922
97.100899	305527.0
101.096298	18057.830078
105.069603	13245.94043
107.085197	184747.0
124.1119	119408.0
125.095802	111486.898438
128.797607	13759.230469
141.900208	19770.0
142.122299	1185294.0
142.352097	16709.390625
160.133102	374093.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119569
PEPMASS=160.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1756493 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
INCHI=InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119569
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119569
SCANS=4081
53.0383	20662.439453
55.000301	24890.810547
55.0177	95018.976562
55.0541	1164937.0
55.109402	27223.560547
56.049301	31129.210938
57.033401	18332.710938
57.069801	19928.800781
59.048901	43269.570312
67.0541	63714.828125
69.033401	24992.900391
69.069603	83497.546875
75.2938	11114.700195
79.054001	204950.0
81.069603	171636.09375
82.064598	13665.099609
83.049004	34033.390625
83.085297	214841.796875
87.043701	15932.639648
89.276802	11731.580078
91.054001	23869.019531
95.0849	21695.009766
97.100899	224933.5
97.703697	12997.919922
101.095596	14304.370117
107.085403	172514.703125
124.1119	67952.773438
125.095802	91860.0625
141.898895	12998.099609
142.122406	1086031.0
142.352905	15463.669922
160.133102	354381.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119571
PEPMASS=168.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quinolinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119571
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119571
SCANS=4082
51.022999	118779.601562
52.018002	287181.3125
52.021099	91928.5
53.038399	315274.5
53.997398	94136.71875
56.049198	554907.375
56.052601	95981.59375
66.033501	310046.8125
67.017502	592160.3125
68.049202	790257.8125
73.200798	61297.210938
78.033501	469888.6875
80.049103	2151001.0
80.055099	212261.796875
84.044601	102086.296875
94.028603	85422.75
95.1856	58315.25
96.043999	26808720.0
96.051697	2338240.0
96.055099	908440.875
98.215103	54946.628906
105.099602	52488.851562
112.038902	3040691.0
112.048698	222127.0
112.620903	60293.910156
115.925301	56976.980469
122.023499	241934.90625
122.034599	242067.203125
124.039001	16226430.0
124.050201	974837.125
124.054901	516482.59375
140.033905	1769455.0
148.964798	56105.910156
150.018295	16406420.0
150.033295	717584.875
150.039505	472689.1875
157.416199	54284.660156
168.0289	1074251.0
172.828003	56896.101562
189.654297	61057.121094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119573
PEPMASS=168.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quinolinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119573
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119573
SCANS=4083
51.022999	153683.59375
52.018101	232099.09375
53.038399	368350.8125
56.049301	499766.8125
66.033501	247741.5
67.017601	404703.1875
68.049202	752347.875
78.033699	430514.0
80.049202	2261610.0
80.055099	263900.59375
84.044502	113708.898438
91.404999	72366.4375
94.028503	133361.40625
96.044098	29467740.0
96.051804	2513045.0
96.055199	1011823.0
98.0485	84387.0625
110.060402	87244.773438
112.039101	3169786.0
112.0485	221202.5
113.217903	65370.800781
113.786102	73471.273438
116.437698	68946.78125
122.0233	244673.796875
122.034599	296344.09375
124.039101	18758500.0
124.050301	1099678.0
124.055	601607.375
140.033997	1983462.0
150.018402	18110020.0
150.033401	795081.625
150.039597	531038.125
168.029099	1234220.0
207.996002	85262.273438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119574
PEPMASS=168.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quinolinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119574
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119574
SCANS=4084
51.0229	163095.5
52.018101	315478.5
52.712399	80237.3125
53.038399	348480.0
53.9972	83204.007812
55.378502	70290.648438
56.049301	566045.8125
59.331501	83270.289062
61.3633	71640.328125
65.602203	120233.296875
66.0336	230396.0
66.0373	86647.523438
67.017601	518500.3125
68.049202	666297.625
78.033798	461382.40625
80.049202	2217408.0
80.055199	217273.90625
84.044502	161708.796875
94.028999	143789.796875
96.044098	30324550.0
96.051804	2503882.0
96.055199	1078249.0
112.039101	3229468.0
112.0485	180517.0
122.023499	314798.8125
122.034798	307534.3125
124.039101	20197830.0
124.050301	1120645.0
124.054901	697065.3125
140.034103	2203783.0
150.018402	20628510.0
150.033401	831266.8125
150.039795	681770.5
168.029099	1246320.0
178.470093	93916.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119576
PEPMASS=168.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quinolinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119576
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119576
SCANS=4085
50.547798	88919.257812
51.0228	193994.703125
52.018002	346038.90625
53.038399	255376.703125
53.040901	84658.742188
53.997501	96392.179688
56.049198	589563.0
57.232899	76795.640625
57.7155	84788.109375
66.033501	289846.8125
67.017502	448442.09375
68.049103	683438.8125
78.033501	515036.40625
80.049103	2304105.0
80.055099	255631.296875
84.044502	159665.59375
85.462898	96994.570312
94.028198	107533.5
96.043999	29958190.0
96.051697	2554461.0
96.055099	1042451.0
98.0485	120639.203125
111.925102	87158.4375
112.038902	3592212.0
112.048401	278483.59375
122.023598	307812.1875
122.0345	391295.90625
124.039001	19425400.0
124.050201	1122133.0
124.054901	667359.3125
140.033905	2082511.0
146.018906	95036.546875
150.018295	20160840.0
150.033295	842805.125
150.039597	643503.3125
168.029007	1146220.0
196.204895	115519.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119578
PEPMASS=168.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quinolinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119578
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119578
SCANS=4086
50.5741	66815.296875
51.022999	120972.703125
52.018101	308943.3125
53.038399	286538.59375
53.997398	111364.898438
56.049301	535220.875
62.254799	67097.976562
66.033501	243097.703125
67.017502	550268.875
68.049202	683512.3125
71.444901	67880.710938
78.033699	469696.59375
79.041801	113175.203125
80.049202	2105543.0
80.055099	220567.796875
84.044601	133154.5
96.044098	27069930.0
96.051697	2355955.0
96.055199	962517.3125
110.861298	76085.898438
112.039001	3102613.0
112.0485	237204.0
122.0233	214968.5
122.0345	293281.0
124.039001	17852150.0
124.050201	1109734.0
124.055	607108.0
139.266205	82271.578125
140.033997	1919993.0
150.018402	18372950.0
150.033295	788252.1875
150.039703	541716.0
168.029099	1164911.0
173.495697	152770.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119579
PEPMASS=168.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quinolinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119579
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119579
SCANS=4087
50.015598	22370.009766
51.023499	19690.529297
52.0187	53693.160156
64.694	8030.75
78.034401	188786.90625
79.042	30013.019531
80.049301	8606.700195
85.769997	8381.290039
96.0439	12367.980469
106.0298	19197.769531
122.0243	21202.320312
124.039001	16333270.0
124.050301	1019001.0
124.054901	538572.5
149.483795	15230.490234
150.018295	41570340.0
150.033295	1939355.0
150.039398	1258584.0
150.556503	17297.830078
168.029099	3687768.0
168.0466	138034.09375
168.053696	109547.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119581
PEPMASS=168.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quinolinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119581
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119581
SCANS=4088
52.283901	175982.296875
59.742599	147826.59375
78.034302	523367.6875
79.5401	194810.09375
124.039001	45972340.0
124.050201	2803157.0
124.055	1497409.0
150.018295	109458800.0
150.033295	4977308.0
150.039703	3210419.0
168.029297	375364.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119585
PEPMASS=168.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quinolinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119585
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119585
SCANS=4089
54.342499	187484.703125
124.039001	22854770.0
124.050102	1370673.0
124.054901	728704.625
126.943001	184750.0
150.018295	55088780.0
150.033401	2399951.0
150.039703	1663283.0
168.030594	234289.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119587
PEPMASS=168.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quinolinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119587
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119587
SCANS=4090
73.137703	103766.5
78.0345	106068.796875
93.548203	82456.992188
111.921799	78646.523438
124.039101	12178800.0
124.050102	715297.5
124.055099	454646.0
150.018402	30602510.0
150.033401	1269529.0
150.039902	965377.375
168.029999	126731.796875
207.728897	97806.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119588
PEPMASS=168.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Quinolinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119588
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119588
SCANS=4091
61.867401	54258.039062
68.806396	58168.800781
78.034401	172426.296875
79.583	59066.929688
124.039001	10663520.0
124.050201	624920.125
124.055	351320.3125
150.018295	26363770.0
150.033401	1103131.0
150.039795	787352.6875
157.431305	58896.410156
164.428696	65975.828125
168.029205	132386.296875
173.496994	122446.0
174.666702	56345.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119590
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119590
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119590
SCANS=4092
54.0214	725658.625
54.033901	691921.8125
54.036499	498591.3125
54.700401	422116.90625
55.029099	780357.8125
61.207001	566656.625
67.029099	1005526.0
68.036797	1638885.0
68.040398	458081.09375
69.039597	2140421.0
69.044403	61873420.0
69.049202	7976526.0
69.051399	2203183.0
80.0131	462197.6875
81.044296	1384740.0
83.023598	5343767.0
93.0448	711607.3125
94.039703	1558044.0
94.0756	544256.5
95.023697	1615087.0
96.055298	80095832.0
96.063004	6828499.0
96.066399	2862822.0
97.039299	4623625.0
98.987297	461654.6875
103.722801	381312.6875
108.055099	1343829.0
109.026802	8885604.0
110.071198	1274464.0
112.050301	664503.3125
113.034401	1135612.0
113.058601	773979.625
118.767197	450201.90625
120.055496	591662.1875
121.050598	506310.09375
122.059601	513558.0
124.050201	289242816.0
124.061501	16823430.0
124.066002	9564339.0
137.081894	3124659.0
140.045105	1968349.0
142.060806	31769810.0
142.074493	1604884.0
156.076706	1415031.0
166.048706	655518.875
167.057297	670098.3125
172.336899	418318.3125
173.495804	794516.1875
181.071899	566243968.0
181.091003	20612970.0
181.099594	17245270.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119592
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119592
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119592
SCANS=4093
54.0214	2454427.0
55.029099	1928307.0
67.028801	2368057.0
69.044403	104291200.0
69.049202	13923440.0
79.595901	1380909.0
81.044899	2241782.0
83.023697	7338366.0
85.946198	1916132.0
94.040001	2609861.0
95.024101	1776386.0
96.055298	125389000.0
96.062897	11531800.0
96.066399	4480440.0
97.039299	7019301.0
109.026802	14542680.0
110.071198	2833035.0
113.034599	1650198.0
116.241203	1579968.0
121.060501	1458688.0
124.050201	444985792.0
124.0616	25893000.0
124.0662	15891290.0
137.081802	5188873.0
140.045105	3924627.0
142.060898	50054240.0
173.477905	2688764.0
181.071899	872019776.0
181.091095	32988290.0
181.099701	28305410.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119593
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119593
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119593
SCANS=4094
69.044403	110340600.0
69.049202	14795740.0
80.094704	2305797.0
83.023598	8373227.0
83.028702	3002439.0
94.039398	3244979.0
95.024002	2854445.0
95.783897	2225941.0
96.055298	156723104.0
96.062798	13559050.0
97.039597	5805433.0
109.026802	13188320.0
110.489098	2613654.0
122.058998	2688722.0
124.050201	556447232.0
124.061501	31904960.0
124.066101	18553930.0
136.121902	2502471.0
137.082199	5551500.0
142.060898	62376848.0
142.395203	2374535.0
173.497894	4891266.0
181.071899	1007812992.0
181.091003	37798208.0
181.099594	30575170.0
196.578293	2757608.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119595
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119595
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119595
SCANS=4095
68.037102	3231263.0
69.044403	109673800.0
69.049202	14030380.0
71.394302	2199676.0
81.0448	2746365.0
83.023697	9448354.0
83.028999	3721199.0
96.055298	129640496.0
96.062897	12070960.0
97.039703	4898505.0
97.045799	2331807.0
109.026901	14456100.0
120.055603	2461287.0
124.050201	438983712.0
124.0616	26167770.0
124.066101	13906520.0
137.082306	3644439.0
140.046005	3127749.0
142.060898	59705120.0
156.077103	2589510.0
181.071793	769884032.0
181.091003	29332600.0
181.099594	24181240.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119597
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119597
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119597
SCANS=4096
51.995602	2224086.0
62.198399	2186464.0
64.735397	2079332.0
69.044502	60048940.0
69.049202	7319344.0
83.023598	6443389.0
83.028603	2254459.0
95.125	2102835.0
96.055298	80630368.0
96.062897	6847536.0
97.039803	3705963.0
109.026802	5963494.0
124.050201	287089216.0
124.0616	15634330.0
124.066002	9865982.0
134.733505	2083034.0
137.082001	2626052.0
140.045502	3393620.0
142.060898	36057100.0
181.071899	555994176.0
181.091003	20802330.0
181.099701	16997890.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119599
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119599
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119599
SCANS=4097
69.044502	1056101.0
86.830498	205090.296875
93.044899	251235.703125
96.055298	8443930.0
96.062897	746686.625
98.0709	970887.8125
104.8564	233190.0
108.055298	948024.0
110.0709	1865651.0
120.055397	2935273.0
124.050301	277179008.0
124.0616	15781460.0
124.0662	9127592.0
137.082001	14484630.0
137.109406	247421.09375
142.060898	16485670.0
156.076904	750693.125
167.056198	477457.1875
181.072006	145698496.0
181.091095	5259529.0
181.099792	4496948.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119600
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119600
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119600
SCANS=4098
96.055298	12349620.0
101.731201	2007960.0
124.050201	325001696.0
124.0616	18640330.0
124.066002	10500730.0
132.184494	2155669.0
137.081894	16360940.0
142.060898	19973760.0
151.673096	2075476.0
173.476395	4730307.0
181.071899	45495920.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119602
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119602
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119602
SCANS=4099
57.241798	2335269.0
61.284599	3335325.0
64.298897	2444442.0
65.312897	2298334.0
96.055496	7017225.0
124.050301	220817104.0
137.082001	8736459.0
142.060806	12654680.0
181.071899	31053400.0
197.097198	2759509.0
200.842194	2637708.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119604
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119604
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119604
SCANS=4100
63.497101	1293951.0
67.824898	1521239.0
96.055901	1711867.0
100.0896	1715275.0
124.050201	67491632.0
137.082108	3923996.0
142.060806	4595745.0
142.856506	1557949.0
173.476593	3408721.0
179.398895	1545356.0
181.071594	6896161.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119606
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119606
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119606
SCANS=4101
55.903999	315174.90625
56.851898	400301.6875
60.068199	331621.1875
68.968903	433317.8125
69.044403	22020410.0
83.023697	1505860.0
93.031601	369142.5
94.039703	447003.8125
96.055298	20173460.0
96.314201	340743.1875
97.039597	1317022.0
98.392799	329089.40625
103.029503	346486.8125
109.026802	2060618.0
110.071198	502868.90625
123.868401	1032766.0
124.0504	76480496.0
124.228401	468437.3125
124.237999	883435.125
137.082001	1152204.0
142.060898	6004000.0
180.752106	1008287.0
181.072006	89099648.0
181.384796	387912.09375
181.401703	726086.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119608
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119608
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119608
SCANS=4102
53.157001	438364.0
53.336601	431149.3125
54.310101	359819.1875
69.044502	16233330.0
83.023697	1181149.0
96.055397	15346950.0
96.062599	586022.3125
97.039597	867031.125
109.026703	1573466.0
110.0709	457434.1875
110.196503	410408.8125
123.868698	923538.125
124.0504	63400400.0
124.237999	877266.1875
126.6772	401937.8125
137.082199	899480.6875
142.060806	4626699.0
157.565506	445689.8125
160.313095	453927.90625
162.851303	458725.90625
178.923904	517281.1875
180.750397	688669.875
181.071793	79001200.0
181.401993	882178.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119610
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119610
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119610
SCANS=4103
55.028801	361312.6875
68.969902	534848.1875
69.044403	19063840.0
69.121002	465597.8125
81.044601	405690.40625
83.023598	1428915.0
94.039597	511215.5
96.055199	16383050.0
97.0392	931118.125
108.183701	324281.6875
109.026703	1952483.0
123.871101	950763.375
124.050201	60130520.0
124.235001	787786.3125
137.081696	916942.375
142.060699	4727268.0
180.7547	619610.6875
181.071793	61469088.0
181.397202	599047.3125
185.946701	361732.40625
193.201202	380447.5
207.519302	333995.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119612
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119612
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119612
SCANS=4104
57.2957	345380.59375
57.587799	391846.6875
68.969299	490631.40625
69.044403	21775620.0
69.121399	510462.90625
69.936897	340081.09375
72.859596	319021.1875
75.490097	339599.6875
81.044502	463616.6875
83.023697	1157083.0
89.947998	348322.3125
95.9319	370384.5
96.055199	18488220.0
97.039497	771876.5
109.026703	2047174.0
112.178299	345725.3125
119.169998	335078.3125
123.869797	951806.3125
124.050301	61062648.0
124.236397	1011842.0
137.081604	1067660.0
139.128296	388124.40625
140.044693	431462.09375
142.060806	5185438.0
153.513	443553.09375
162.009705	339841.3125
173.498505	445138.09375
181.071899	41510440.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119613
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119613
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119613
SCANS=4105
53.780499	283701.59375
54.020901	284654.5
54.033699	263037.6875
58.026402	336958.3125
66.955101	307521.90625
68.969498	366248.5
69.044403	15539580.0
83.023399	891315.375
96.055199	13908690.0
97.0392	941765.3125
97.594299	287610.8125
109.026901	1458790.0
110.0709	386441.8125
113.034203	388484.09375
113.887802	329423.5
123.869797	550154.125
124.050301	47023992.0
124.226601	520647.09375
124.235802	590182.625
126.476799	300982.90625
137.081802	778664.875
142.060806	3841085.0
180.754898	419040.5
181.071793	33748540.0
181.381805	341323.59375
204.982193	294834.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119615
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119615
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119615
SCANS=4106
51.421501	282192.90625
52.882702	244985.796875
57.236698	208348.296875
62.660801	270049.09375
71.5401	234860.40625
73.780197	228708.703125
96.055199	1318972.0
96.088997	236952.59375
96.129204	223401.90625
108.055	278520.3125
110.071701	270347.0
120.055496	297198.90625
124.050301	33499300.0
134.738998	288536.40625
137.081802	1652067.0
142.061005	1402554.0
181.072006	1955754.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119617
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119617
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119617
SCANS=4107
60.5919	220271.0
64.029999	203251.5
79.126503	207242.5
79.965797	221979.09375
81.540703	205398.90625
83.740898	214709.703125
88.528297	240032.203125
96.055397	1253987.0
120.055298	397079.09375
121.064301	201962.09375
124.0504	38070728.0
129.701904	246865.296875
137.081802	1765882.0
142.061005	1553855.0
181.071899	3060788.0
181.086197	227536.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119620
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119620
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119620
SCANS=4108
51.8484	186366.296875
57.507801	191139.09375
68.802696	225905.5
87.526199	203354.703125
96.055298	1461446.0
120.055298	324474.6875
124.050301	35762232.0
137.081894	1684050.0
142.060898	1451908.0
181.071793	2378089.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119621
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119621
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119621
SCANS=4109
73.937599	322745.40625
93.7565	302426.5
96.055298	1139150.0
104.617996	335083.90625
124.0504	28371550.0
137.081604	1508013.0
137.0923	264716.90625
142.060898	1114065.0
167.933807	331953.59375
173.517593	399292.1875
181.071793	1926904.0
183.780807	277816.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119623
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Theophylline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119623
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119623
SCANS=4110
61.9772	272865.09375
124.050499	6531793.0
137.082001	306513.5
207.927307	276809.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119624
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119624
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119624
SCANS=4111
60.044102	158525.40625
60.048	22516.230469
70.023598	67783.15625
70.028503	1966135.0
70.033302	254991.40625
70.035599	68863.09375
88.039001	27287620.0
88.045799	2604614.0
88.048798	980297.625
88.281502	10681.910156
95.729599	10881.280273
98.983803	382351.3125
98.991798	31112.839844
140.010605	110864.5
170.096603	10796.459961
173.498398	17589.869141
186.016098	888156.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119626
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119626
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119626
SCANS=4112
51.757099	76982.976562
54.0569	88238.773438
55.104	84409.882812
60.044399	108084.5
70.028503	1018582.0
88.039001	18323420.0
88.045799	1733076.0
88.048798	633256.3125
95.844398	82950.109375
98.984398	191214.703125
103.605003	89929.296875
130.744202	87538.351562
148.733093	97597.328125
166.959793	90516.976562
180.630096	97011.796875
186.016403	736316.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119628
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119628
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119628
SCANS=4113
70.028503	92180.75
70.033302	18768.669922
81.055199	8559.469727
88.039001	1581150.0
88.045799	148113.40625
88.048798	50647.0
91.594704	8225.599609
98.984497	17630.289062
125.646698	7332.419922
153.270401	8045.930176
159.482895	8443.820312
173.497803	16395.539062
186.016403	49900.128906
192.603806	7480.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119630
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119630
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119630
SCANS=4114
51.022202	16437.019531
53.9776	17639.699219
55.0163	15241.160156
64.178703	16695.439453
70.028801	30365.539062
72.020798	14977.549805
88.039001	4577844.0
88.045799	435999.09375
88.048798	149480.59375
140.529999	16122.629883
161.101593	17737.029297
183.8871	18171.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119631
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119631
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119631
SCANS=4115
70.028801	18473.320312
88.038902	2900648.0
88.045799	283608.3125
88.048798	111618.0
123.385803	11807.469727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119633
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119633
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119633
SCANS=4116
70.028801	12669.089844
79.194702	7439.209961
88.039001	2517590.0
88.045799	247292.796875
88.048798	86495.757812
123.795303	5890.990234
139.678802	5502.589844
161.394699	6271.439941
173.497604	22729.230469
176.052902	6253.259766
189.3172	6473.040039
192.900101	6948.100098
195.492493	8494.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119635
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119635
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119635
SCANS=4117
50.363602	4993.990234
67.507599	5608.379883
70.028801	8944.490234
76.320999	5388.169922
88.039001	1853631.0
88.045799	180930.59375
88.048798	65693.820312
90.477699	5595.52002
105.132103	5671.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119636
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119636
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119636
SCANS=4118
55.7286	5946.319824
59.666901	4242.640137
87.665001	5151.25
88.039001	448600.6875
88.045799	42663.988281
88.048897	15625.570312
97.257797	4577.740234
122.014702	5306.180176
140.106903	5149.600098
173.473801	6924.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119638
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119638
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119638
SCANS=4119
60.044201	63410.050781
70.024696	28075.019531
70.028503	518217.3125
83.060097	38640.808594
88.039101	7971157.0
98.984001	87688.171875
140.010498	20514.279297
147.826096	13054.790039
155.771301	12605.679688
186.016602	28649.779297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119639
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119639
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119639
SCANS=4120
52.740601	14079.379883
58.975899	13643.200195
60.044102	40338.160156
70.028397	536173.625
80.539703	14542.669922
83.059998	43192.378906
88.039001	7616801.0
98.983803	95688.320312
141.747803	13528.120117
144.199493	15902.700195
186.0159	43325.53125
192.926697	13980.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119641
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119641
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119641
SCANS=4121
60.043999	48467.621094
70.028397	525371.8125
71.120499	14164.5
83.059998	33470.03125
87.925697	13439.599609
88.038902	7261136.0
94.650497	13447.469727
97.159798	13177.299805
98.983803	119326.703125
128.165207	14722.730469
186.016098	38772.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119643
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119643
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119643
SCANS=4122
60.044102	43566.769531
68.087997	16421.519531
70.028503	459526.09375
79.332199	16761.769531
79.973099	15007.089844
83.059998	31759.019531
88.039101	6464927.0
98.984001	84606.632812
140.010406	20505.140625
143.387497	17967.230469
186.016006	39813.199219
201.354294	14917.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119645
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119645
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119645
SCANS=4123
55.194901	14486.089844
60.044102	43778.808594
70.028503	445111.0
83.060303	33533.730469
88.039101	6810387.0
98.983902	88845.1875
114.811699	15152.349609
129.824295	15667.339844
135.496704	15744.69043
140.0103	17592.960938
161.9189	12903.719727
186.016693	42076.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119646
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119646
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119646
SCANS=4124
70.028503	95863.40625
78.630501	9109.05957
87.809898	10823.620117
88.039101	9120184.0
118.665199	9758.980469
134.422897	8866.919922
140.010895	14500.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119648
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119648
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119648
SCANS=4125
57.651699	16633.580078
62.571899	18005.429688
70.028503	101950.796875
71.487297	15753.370117
79.449997	15644.360352
85.039299	17448.910156
88.039001	10254220.0
97.4813	15734.509766
154.964294	17981.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119650
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119650
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119650
SCANS=4126
58.75	14281.780273
61.267899	18269.599609
64.434196	15110.889648
66.987297	16697.589844
70.028503	113604.296875
72.019096	15723.070312
88.039101	9998605.0
100.520302	18243.220703
116.120003	14412.509766
189.476303	18009.880859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119652
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119652
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119652
SCANS=4127
55.796902	14479.179688
56.591	13940.459961
57.982101	13433.580078
70.028397	77580.21875
70.164803	16490.660156
88.039001	8475227.0
88.269699	20125.220703
95.602699	13885.929688
99.403397	17720.800781
116.8032	17185.310547
140.009796	22066.810547
180.028503	15563.469727
189.707001	16667.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119653
PEPMASS=186.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119653
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119653
SCANS=4128
68.200897	16044.879883
70.028503	81723.84375
77.748001	15190.320312
81.888298	14913.19043
88.039001	7375917.0
182.727005	15499.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119655
PEPMASS=195.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Caffeine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)n2C)C
INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119655
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119655
SCANS=4129
54.034	2691539.0
56.049301	20982940.0
56.052601	3282707.0
57.044701	1725943.0
59.7187	1384298.0
67.029099	3325991.0
68.036697	5688551.0
69.044403	64488300.0
69.049202	8169615.0
77.9142	1629219.0
81.044296	10470290.0
82.052101	5920607.0
83.059998	74731208.0
83.066299	6640226.0
97.039299	4282723.0
98.960297	1354138.0
102.651703	1441138.0
108.278397	1702656.0
109.039299	23315440.0
110.0709	171283600.0
110.080399	10886570.0
110.084099	6684860.0
111.055	9488598.0
113.034401	1430127.0
123.042397	52327620.0
123.0532	2665150.0
138.065903	656353216.0
138.079193	29051740.0
138.084702	20997530.0
156.076508	1692269.0
180.064896	2161866.0
181.072296	2297371.0
195.087494	1124903936.0
195.109207	34966980.0
195.119003	34067960.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119657
PEPMASS=195.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Caffeine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)n2C)C
INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119657
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119657
SCANS=4130
54.034	3760446.0
56.049301	26474920.0
56.052601	4527813.0
68.037003	5574840.0
68.747002	2793797.0
69.044403	79781616.0
69.049103	10847810.0
69.052101	3059918.0
70.028198	3347632.0
75.852203	3881697.0
81.044403	10988320.0
82.052597	5125884.0
83.060097	87099536.0
83.066101	7583115.0
97.0392	8580773.0
97.045898	2909226.0
109.039299	26921550.0
110.0709	201939104.0
110.080399	12728310.0
111.055	11098800.0
123.042397	60570352.0
138.065903	825600576.0
138.079193	38202720.0
138.084702	26849550.0
170.766098	3163499.0
195.087494	1341774976.0
195.109299	44703260.0
195.119003	39388592.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119659
PEPMASS=195.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Caffeine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)n2C)C
INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119659
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119659
SCANS=4131
50.632599	3334078.0
52.652901	4123913.0
54.0341	6282823.0
56.049301	22097090.0
56.311001	3932105.0
57.0448	3925505.0
63.652199	3978594.0
68.037102	8214328.0
69.044502	65791400.0
69.049103	10666690.0
74.538803	4176001.0
81.044502	10181940.0
81.620499	4748382.0
82.052902	7702206.0
83.060204	81341008.0
83.066498	10892460.0
97.039703	5337967.0
105.058403	3833243.0
109.039299	30241090.0
110.071098	191659808.0
110.080498	13466180.0
111.055	13120030.0
123.042503	62880800.0
138.066101	762663168.0
138.079498	39960672.0
138.084702	24407600.0
195.087799	1263879936.0
195.1194	37711168.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119660
PEPMASS=195.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Caffeine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)n2C)C
INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119660
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119660
SCANS=4132
56.049301	17961170.0
68.037003	4719405.0
69.044502	53001392.0
69.049103	5012729.0
69.416	3944254.0
81.044502	10352650.0
83.060097	65550520.0
83.0662	5782026.0
90.2407	3437435.0
97.039497	4887174.0
97.2826	3374408.0
109.039497	17174860.0
110.070999	163704192.0
110.080498	11407060.0
111.055199	11214710.0
123.042503	52225780.0
138.065994	619831680.0
138.079407	29678890.0
138.084595	20198530.0
173.476303	7615927.0
184.676605	3457040.0
195.087708	1009779008.0
195.109497	32045530.0
195.119202	30043680.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119662
PEPMASS=195.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Caffeine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)n2C)C
INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119662
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119662
SCANS=4133
56.049198	10264880.0
69.044403	34352340.0
69.049004	3983846.0
81.044403	8063353.0
82.052399	4009117.0
83.059998	43393720.0
83.066002	4977102.0
97.039497	4051016.0
109.0392	12093800.0
110.0709	96644720.0
111.055199	4064924.0
123.042397	32249520.0
138.065796	380372192.0
138.084396	10368340.0
195.087402	579583872.0
195.109207	19946020.0
195.118698	16614220.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119664
PEPMASS=195.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Caffeine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)n2C)C
INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119664
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119664
SCANS=4134
69.0448	1533111.0
71.976898	529813.875
110.0709	14941080.0
111.055298	1126382.0
123.042702	699512.5
138.065994	768057280.0
138.0793	35598968.0
138.084702	23579170.0
151.098907	743591.5
156.076599	2798429.0
173.474396	1024725.0
181.072601	867079.375
195.087601	275224608.0
195.109299	8660352.0
195.119095	8262429.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119665
PEPMASS=195.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Caffeine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)n2C)C
INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119665
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119665
SCANS=4135
52.888	4280932.0
54.145901	3548714.0
87.540199	3323541.0
110.0709	12497240.0
138.065994	818763328.0
138.079407	40012960.0
138.084702	24191470.0
148.189606	3279225.0
167.994995	3466927.0
195.087708	159109600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119667
PEPMASS=195.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Caffeine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)n2C)C
INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119667
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119667
SCANS=4136
52.162601	3711558.0
59.741798	3412788.0
72.412697	3059214.0
83.060402	3014000.0
110.071899	6541270.0
138.065903	424816000.0
138.084793	13202900.0
162.035706	3228109.0
166.411804	3846666.0
195.087601	73416816.0
207.064606	3309173.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119669
PEPMASS=195.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Caffeine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)n2C)C
INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119669
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119669
SCANS=4137
62.606098	1834469.0
70.138	2043950.0
73.4188	1856781.0
73.860298	1912487.0
110.071701	3161180.0
136.511795	1786924.0
138.065994	167059504.0
195.087601	30681900.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119670
PEPMASS=195.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Caffeine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)n2C)C
INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119670
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119670
SCANS=4138
54.021198	131047.703125
54.033501	378888.09375
56.049198	2445737.0
57.044601	210303.796875
67.028801	369565.8125
68.036598	602682.875
68.968201	152513.40625
69.044403	6806329.0
70.5914	96297.523438
81.044296	1131823.0
82.052101	592919.125
83.059998	7395259.0
92.754204	114009.898438
97.0392	417050.90625
108.055702	244522.59375
109.039299	2128528.0
109.063202	120421.398438
109.917702	122865.296875
110.0709	12588510.0
110.228203	148889.40625
111.054901	882930.125
123.042397	4223783.0
137.839996	152080.796875
137.851395	468541.1875
137.907303	129145.398438
138.065903	42702080.0
138.274597	210251.5
138.287994	397695.09375
151.097	146282.0
154.061005	151270.5
180.064301	132846.296875
181.069595	124074.601562
194.7267	311144.6875
195.087601	37494688.0
195.441101	113583.796875
195.460693	309272.40625
201.772797	115558.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119672
PEPMASS=195.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Caffeine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)n2C)C
INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119672
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119672
SCANS=4139
56.0495	1348470.0
56.298302	273887.1875
58.032799	326473.5
69.044601	3400697.0
81.242699	289033.0
83.060303	3622702.0
107.8908	300558.5
109.039902	1025854.0
110.071297	7822124.0
111.055298	613809.5
111.415802	274711.1875
112.612198	275558.90625
115.303703	267987.3125
115.445198	307593.6875
123.042603	2316717.0
138.066193	29278780.0
151.208206	275343.40625
170.055695	310714.90625
195.087906	26136540.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119674
PEPMASS=195.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Caffeine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)n2C)C
INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119674
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119674
SCANS=4140
50.604698	9158.75
50.822399	7868.569824
54.021198	15876.889648
54.0336	47552.980469
56.049198	345127.09375
57.044601	25652.730469
67.028801	37818.71875
68.036499	60880.460938
68.0494	9272.209961
68.969498	21708.130859
69.044403	1001133.0
69.121399	15280.490234
70.028397	29588.050781
71.939201	8188.120117
81.044403	144184.0
82.0522	72952.679688
82.960999	12741.509766
83.059998	1062250.0
83.161797	19914.300781
93.044899	13975.919922
95.024498	8767.75
97.039398	62516.78125
99.190002	8533.099609
99.4748	8377.969727
108.055298	28018.849609
109.039398	306126.5
109.062599	9363.169922
109.912804	9924.669922
109.9207	25367.710938
110.070999	1932848.0
110.215302	9530.969727
110.2257	21385.789062
111.054901	151351.203125
113.0345	9329.889648
116.322899	7226.060059
123.042503	563953.625
123.226196	8270.889648
135.066101	22384.060547
136.050293	10506.370117
137.615204	10186.910156
137.841507	14796.900391
137.855103	79543.476562
138.065903	6985028.0
138.269104	18271.960938
138.2845	74234.9375
138.295502	9002.049805
138.5186	11809.360352
141.979797	8207.030273
151.098007	22243.189453
154.060898	11241.75
156.077301	10203.19043
166.266602	8339.44043
180.063995	13668.19043
181.072006	14229.030273
194.733597	54460.25
195.087708	5890979.0
195.425903	9230.580078
195.432495	17052.480469
195.455002	50809.5
201.522293	9016.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119676
PEPMASS=511.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ribavirin - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119676
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119676
SCANS=4141
51.287701	8415.129883
92.021698	13427.589844
113.044998	28656.960938
135.027206	20681370.0
135.039902	1076883.0
135.045105	668765.125
136.021606	16864.769531
136.030701	56401.78125
137.074402	8765.769531
146.2211	11810.150391
153.038696	14070.280273
155.031006	689404.3125
155.046295	34209.398438
173.477005	17646.710938
203.785202	9052.259766
266.561707	13961.80957
267.069611	29576470.0
268.07251	343108.59375
269.050812	13713.870117
353.468903	8640.480469
502.841309	9101.349609
511.154602	17537.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119677
PEPMASS=511.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ribavirin - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119677
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119677
SCANS=4142
59.527	8778.55957
68.477501	8603.839844
82.628799	8286.889648
113.045998	20591.199219
135.027496	13364690.0
135.040298	773819.3125
135.045502	455150.3125
136.030701	47461.628906
146.202698	11358.990234
153.039398	16743.560547
155.031296	434691.59375
266.061615	10079.419922
267.07019	21335340.0
267.121094	580461.625
268.072906	255037.90625
511.158508	11532.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119679
PEPMASS=511.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ribavirin - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119679
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119679
SCANS=4143
54.082401	8835.629883
54.7528	7951.279785
113.045898	9714.519531
135.027405	9778768.0
135.0401	488929.40625
135.045395	321468.5
136.030807	35642.949219
153.0383	12115.219727
155.031204	295869.40625
173.495895	15260.379883
222.726501	7917.609863
267.070099	15381880.0
268.072693	203876.40625
366.950714	9805.410156
420.405487	8854.629883
508.100403	9265.30957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119681
PEPMASS=511.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ribavirin - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119681
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119681
SCANS=4144
54.957802	8281.910156
59.857899	7785.620117
71.2668	7502.509766
87.146896	8383.990234
113.045998	10015.269531
135.027496	5784912.0
135.040298	324606.09375
135.045395	192526.703125
136.032303	15183.530273
152.358307	10651.509766
153.037994	9254.94043
155.031296	180686.296875
267.070312	9631556.0
267.121002	254063.796875
268.073212	134937.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119683
PEPMASS=245.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ribavirin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119683
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119683
SCANS=4145
54.965	19966.539062
55.017601	513211.59375
55.0718	17874.160156
56.977798	32108.960938
57.033199	886907.125
57.0905	31511.589844
59.046501	8158.390137
59.048901	89114.976562
61.028099	189185.59375
68.933998	13523.669922
68.959099	14897.540039
69.008003	334772.09375
69.033096	402237.90625
69.0839	11925.410156
69.1092	14215.660156
69.964203	50527.949219
70.039597	1562560.0
70.117599	49066.128906
71.008598	14244.120117
71.012398	271281.8125
71.091904	10766.019531
72.947899	12435.549805
73.028099	350409.90625
73.111099	10347.429688
75.043999	14955.610352
81.831802	9168.919922
84.926697	10134.889648
85.028099	424875.90625
85.132004	11473.459961
87.043701	72288.882812
94.914597	9697.589844
95.023697	22793.369141
95.034798	291714.5
95.109001	10025.070312
95.897903	72322.9375
96.018799	2579317.0
96.136497	16776.439453
96.143997	71052.757812
97.028	164451.296875
103.038597	65873.8125
105.069603	29507.970703
112.733299	9239.269531
112.880898	53903.851562
112.8909	385279.8125
113.045303	15383830.0
113.179604	13713.660156
113.190201	24828.550781
113.195602	53638.820312
113.205399	386380.8125
113.363297	10720.089844
113.374199	9886.160156
113.862602	29728.259766
113.872803	191087.5
114.029297	7627220.0
114.176399	15602.480469
114.181702	17920.0
114.191299	193207.296875
115.038399	254808.796875
116.034203	18128.980469
133.049194	312633.59375
133.060699	15266.200195
141.065506	36423.160156
158.828705	10947.730469
230.795105	8964.30957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119684
PEPMASS=245.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ribavirin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119684
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119684
SCANS=4146
54.964901	12263.669922
55.017601	381220.8125
56.977798	19223.390625
57.033298	585942.0
57.090302	13998.269531
59.048801	65395.78125
61.028099	125474.703125
69.008003	234154.703125
69.012001	15531.900391
69.033096	301340.6875
69.037102	17233.830078
69.964302	33476.691406
70.039597	1139102.0
70.117699	28563.439453
71.012398	199407.90625
73.028099	257256.703125
73.032204	16375.150391
73.718102	7620.589844
85.028	295906.8125
85.033401	14850.610352
87.043602	38071.839844
95.023903	18510.390625
95.034798	198447.796875
95.897797	43023.46875
96.018799	1681925.0
96.136398	17373.099609
96.144203	33833.25
97.028	114449.296875
97.034302	9474.009766
103.038597	36047.121094
105.069702	23093.410156
112.733398	10400.480469
112.868896	11673.549805
112.881203	47994.550781
112.8908	255806.0
112.933899	12801.870117
113.045303	11421020.0
113.152397	9247.700195
113.161797	13279.990234
113.195	77394.203125
113.205399	226545.09375
113.862999	25836.939453
113.872803	125048.101562
114.029297	5648347.0
114.181	31562.119141
114.191498	107318.796875
115.038597	177139.40625
115.046097	11323.490234
116.0336	11115.709961
133.049194	211295.0
141.065506	32643.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119686
PEPMASS=245.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ribavirin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119686
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119686
SCANS=4147
54.964901	9820.80957
55.0177	268388.59375
56.977501	12143.379883
57.033401	385801.90625
57.090599	10837.429688
59.049	42276.589844
61.028198	94850.796875
64.024696	8139.209961
66.063499	7734.799805
69.008102	187947.40625
69.033203	238413.40625
69.963799	24809.460938
70.039703	818958.3125
70.117798	18939.640625
71.012497	146322.796875
73.028198	171409.5
85.028198	218141.5
87.0439	31260.820312
91.3321	8887.910156
95.024399	17703.25
95.034897	150358.90625
95.159698	7303.080078
95.897598	29352.189453
96.018997	1258807.0
96.138298	15742.650391
96.144897	26998.019531
97.028297	77251.140625
103.038696	31807.740234
105.069603	30116.289062
112.717697	9421.219727
112.874496	10161.299805
112.880898	12473.30957
112.890404	182740.203125
112.909798	12668.860352
113.045601	8172967.0
113.185501	17852.589844
113.196198	31276.869141
113.2062	159059.5
113.222702	9442.089844
113.872299	96421.617188
113.8918	11160.990234
114.029602	4200176.0
114.171204	9887.339844
114.192398	77136.40625
115.038597	141263.796875
116.034401	12861.209961
133.038696	12612.139648
133.0495	164346.5
141.065704	34095.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119687
PEPMASS=245.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ribavirin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119687
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119687
SCANS=4148
55.015301	12534.839844
55.0177	170163.296875
56.978001	10974.870117
57.033401	286447.09375
57.090599	12095.900391
58.971901	8427.980469
59.049099	25051.259766
61.028198	65152.308594
69.008102	129419.5
69.033302	136489.59375
69.964203	17564.939453
70.039703	543254.3125
70.1175	16590.599609
71.012497	100555.203125
73.028198	125473.796875
73.492897	7653.390137
85.028198	153798.09375
86.161201	8418.959961
87.0438	18303.400391
95.023903	25712.539062
95.035004	115361.5
95.897598	18180.199219
96.018997	826488.125
96.144302	23227.740234
97.028198	58175.980469
103.038902	16832.949219
105.069901	30263.630859
106.841698	9729.599609
112.881401	25211.880859
112.891403	141306.0
113.045601	5630479.0
113.195099	15165.709961
113.2052	154128.0
113.863297	16397.470703
113.873398	73431.242188
114.029503	2889012.0
114.191399	75904.5
115.038597	91248.21875
133.049393	118949.203125
141.065399	51285.800781
145.742004	8979.549805
201.253098	7970.390137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119689
PEPMASS=245.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ribavirin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119689
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119689
SCANS=4149
55.0177	135048.59375
57.030602	11143.959961
57.033298	193853.203125
59.049	20269.619141
61.028198	44319.460938
61.929001	8258.599609
62.482899	8523.330078
69.008102	70512.453125
69.029999	9163.200195
69.033203	102883.898438
69.9627	8043.589844
70.039803	386849.3125
71.012497	73560.5
73.028198	85801.703125
85.028198	113282.101562
87.043999	21025.849609
95.023697	27810.470703
95.035004	65885.953125
96.018997	568257.5
97.028	35845.648438
99.984497	8199.080078
103.039299	18873.759766
105.069702	41044.539062
112.887604	61279.378906
113.045502	4176978.0
113.198799	23036.0
113.208801	33989.628906
113.869598	26571.75
114.029503	1989036.0
114.185997	14247.839844
114.194	18612.740234
115.038597	59221.339844
133.049393	87742.773438
133.114899	9534.799805
141.065598	58866.78125
179.600998	8508.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119691
PEPMASS=245.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ribavirin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119691
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119691
SCANS=4150
70.040001	20089.619141
95.034798	150156.90625
96.018898	340760.0
96.025597	18198.210938
112.710701	33888.039062
112.720497	17995.349609
113.045303	35055700.0
113.371498	23834.480469
113.381104	23483.800781
114.029297	717783.375
115.0382	13065.219727
133.049393	49168.101562
141.065903	40927.019531
151.388	18740.810547
154.071503	15521.450195
209.066895	63663.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119692
PEPMASS=245.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ribavirin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119692
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119692
SCANS=4151
65.544403	9664.870117
68.872398	10749.75
70.040001	22673.400391
89.574898	13432.799805
95.034897	124094.5
96.018997	346783.59375
112.711098	21103.220703
112.7202	20676.529297
113.045502	33622600.0
113.373199	14893.419922
113.381401	20710.960938
114.029404	692167.3125
114.049103	34949.441406
133.049606	42308.5
141.065598	57696.140625
151.340103	22369.179688
209.066895	66188.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119694
PEPMASS=245.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ribavirin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119694
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119694
SCANS=4152
62.963501	7626.299805
66.586601	7468.319824
70.040199	11104.730469
95.035004	76296.007812
96.012497	17202.380859
96.018997	239419.59375
113.045502	23349960.0
113.237999	9284.620117
113.3806	11846.080078
114.029503	462136.59375
114.048897	17286.380859
133.0495	29785.839844
141.065704	73764.421875
155.945099	10031.179688
209.0672	34672.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119696
PEPMASS=245.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ribavirin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119696
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119696
SCANS=4153
63.418598	8149.649902
71.332703	7548.129883
95.035004	57271.390625
96.018997	129227.0
113.045502	15309030.0
114.029503	293534.5
141.065506	67872.101562
154.071899	10147.900391
209.067093	29024.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119697
PEPMASS=245.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ribavirin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119697
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119697
SCANS=4154
77.705597	7568.970215
95.034698	21475.089844
95.320099	7754.100098
96.018898	50109.121094
99.497597	8662.709961
100.368401	10192.889648
101.863403	8326.320312
113.045403	7201520.0
114.022598	9859.019531
114.029297	99676.09375
121.159698	8326.549805
129.980804	8596.580078
141.065506	119070.296875
158.079803	8917.69043
207.3302	8729.55957
209.067596	14746.179688
241.470703	9290.379883
243.867493	8785.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119699
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119699
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119699
SCANS=4155
55.0177	7085668.0
57.033298	9399596.0
65.672699	2480268.0
69.033401	5288640.0
71.012901	2931193.0
73.028603	4835075.0
73.498001	2732318.0
82.897202	2414619.0
85.028503	5121471.0
94.039597	10185500.0
112.670197	3091381.0
119.035004	25584180.0
119.6847	2822658.0
124.930603	2497191.0
128.386093	2942896.0
133.049606	3327847.0
136.0616	1949501952.0
136.074295	102691696.0
136.079697	63129752.0
137.045502	26452910.0
144.161499	2356273.0
173.500107	4636494.0
250.900101	2688905.0
268.104401	135269200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119701
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119701
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119701
SCANS=4156
55.017799	7850756.0
57.033298	12888580.0
61.0284	3409300.0
66.428101	2719983.0
69.033501	5270261.0
71.012901	4039115.0
73.028503	5476247.0
73.0326	3104531.0
78.182503	2549845.0
85.028198	7745887.0
94.039803	11875490.0
97.028702	4079292.0
109.051201	5464641.0
109.619797	2893500.0
115.039398	3010649.0
119.035004	29307720.0
133.049606	5315492.0
136.0616	2166278912.0
136.074295	112262400.0
136.079697	70276120.0
137.045593	37001152.0
163.378006	2862483.0
204.525299	2553129.0
268.104401	172580304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119703
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119703
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119703
SCANS=4157
51.0103	3075113.0
55.0177	9160667.0
57.033298	16237720.0
62.828899	2596398.0
64.0037	2746129.0
69.033501	6590302.0
71.012604	8437204.0
73.028503	4361398.0
75.133598	3152333.0
85.028198	7384833.0
94.039597	15157750.0
109.050903	4524614.0
119.035004	42248520.0
119.045097	3245894.0
129.264404	3375640.0
133.0495	3702321.0
136.0616	2527193088.0
136.074295	124105504.0
136.079605	83974464.0
137.045502	43218340.0
268.104309	206118208.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119705
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119705
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119705
SCANS=4158
54.530602	2679548.0
55.0177	8189016.0
55.0205	2942417.0
57.033298	11698180.0
62.041302	2397673.0
67.260597	2239362.0
69.033501	4954186.0
71.012901	4611541.0
73.028603	4661690.0
83.433098	2849527.0
84.473602	2630502.0
85.028198	6989845.0
89.770302	2663542.0
94.039597	9104153.0
115.039398	3592938.0
119.034897	23326360.0
133.049606	5177641.0
136.0616	1931752960.0
136.074295	104460496.0
136.079803	61197320.0
137.045593	30952090.0
155.506393	2829621.0
268.104492	181412496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119707
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119707
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119707
SCANS=4159
55.017799	7119789.0
57.033298	8068797.0
57.0364	2544350.0
69.033501	5250479.0
70.187599	2238636.0
71.012703	3615087.0
75.951599	2227005.0
85.028397	4448781.0
90.245903	2607832.0
94.040199	4743352.0
115.038002	3661272.0
119.035004	17032460.0
133.049896	3581989.0
136.0616	1365544960.0
136.074295	70325264.0
136.079697	47467000.0
137.045593	22459060.0
160.811096	3064756.0
173.497696	7099586.0
268.104401	118309000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119709
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119709
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119709
SCANS=4160
77.593597	930349.0
80.947304	990129.8125
83.5765	903298.375
90.830498	1182845.0
94.132004	972598.375
99.658798	1130772.0
106.072701	1016962.0
119.035301	1326402.0
136.0616	1506488064.0
136.074295	82990368.0
136.079803	47761752.0
180.556198	1075509.0
270.231812	930830.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119710
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119710
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119710
SCANS=4161
69.485298	2109147.0
80.231796	2163059.0
106.153503	2157213.0
136.061493	1701965952.0
136.074203	88335672.0
136.079605	56649768.0
143.639893	2024809.0
163.218201	1912218.0
173.497803	5036272.0
183.770401	2155115.0
236.764008	1983546.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119712
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119712
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119712
SCANS=4162
108.557404	3228028.0
136.061493	2149500928.0
136.074295	123287800.0
136.079697	69320080.0
212.895294	2634068.0
240.188599	3439225.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119714
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119714
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119714
SCANS=4163
77.5103	3164708.0
96.741898	2626829.0
112.919899	2989411.0
136.0616	1429613056.0
136.074295	73119664.0
136.079697	46073900.0
189.785599	2765814.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119715
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119715
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119715
SCANS=4164
82.952499	2185431.0
121.2248	1930838.0
136.061493	338098592.0
136.074203	18525720.0
136.079697	10048820.0
176.842896	2261011.0
272.882202	3394754.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119717
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119717
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119717
SCANS=4165
55.017799	5525825.0
57.033401	10393140.0
61.0285	1369085.0
63.300701	880215.3125
63.304901	932521.1875
69.033302	3304438.0
70.786697	813050.5
71.012497	3180410.0
73.028198	3360965.0
74.566498	841860.125
85.028297	5468359.0
91.229897	829426.875
94.040001	1836642.0
97.028198	1513159.0
115.038803	2575053.0
119.035202	8604610.0
133.049698	1911143.0
135.844498	1958777.0
135.857407	12776610.0
135.894699	1128390.0
136.061798	549385280.0
136.255493	1014270.0
136.2603	1431672.0
136.273407	12233740.0
136.483307	1170383.0
137.045593	7812054.0
268.105011	8829655.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119719
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119719
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119719
SCANS=4166
55.017601	6051394.0
57.033298	9915933.0
59.048901	1200138.0
61.028301	1897703.0
69.032997	3661242.0
71.012703	2795660.0
73.027901	2791947.0
85.028198	4436426.0
87.0439	979878.625
88.191002	923578.375
88.251099	1016714.0
94.039497	2205896.0
97.028	2001311.0
115.038696	2398761.0
119.034897	8312598.0
133.049698	1523879.0
135.620895	1001849.0
135.8526	6900602.0
135.864105	2107487.0
136.061493	538261504.0
136.264404	3240094.0
136.277603	4623789.0
137.045593	8687924.0
142.643005	991135.625
160.157593	956048.0
162.947601	895219.3125
268.104309	7338691.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119720
PEPMASS=267.531
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119720
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119720
SCANS=4167
54.963699	76833.710938
55.0173	2735653.0
56.976501	94983.9375
57.032902	4355469.0
57.037998	110680.898438
57.091099	79857.773438
59.0485	394130.3125
61.027699	731290.3125
61.3428	48216.441406
65.013397	49350.691406
66.021004	53118.230469
69.032799	1707250.0
71.008102	68287.007812
71.012001	1378678.0
73.027702	1703598.0
82.0392	92984.59375
84.925003	56244.761719
85.027603	2290096.0
87.043198	272995.5
92.0233	129948.5
94.039001	1106912.0
97.021797	55899.148438
97.027496	742192.8125
103.038002	305410.0
109.042999	41738.910156
109.050003	442720.3125
112.050102	100889.601562
115.037903	1032623.0
118.865196	60250.371094
119.034203	4628591.0
133.048492	783964.875
135.052505	68519.546875
135.618103	147765.796875
135.631195	152008.09375
135.642303	62367.300781
135.789398	58012.730469
135.825607	182152.203125
135.852493	3136481.0
135.862701	395119.40625
135.871094	423340.90625
135.898499	87441.421875
135.919006	124500.296875
135.931702	169107.703125
135.945404	143671.5
136.060593	216343296.0
136.182297	178742.703125
136.196396	154917.0
136.208405	105061.0
136.226898	101080.296875
136.243393	298727.1875
136.254303	172114.0
136.263107	1138932.0
136.275894	2002546.0
136.285599	226858.5
136.326599	78336.046875
136.492096	132867.90625
136.505707	212175.0
137.044495	2364098.0
148.060501	69056.226562
178.071899	114199.0
202.075699	791.330017
268.1026	4661560.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119722
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119722
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119722
SCANS=4168
55.0177	7069361.0
57.033401	10974490.0
61.0285	2191445.0
64.538803	1119254.0
64.846703	895453.6875
67.231697	1076997.0
69.033302	5801109.0
71.012604	4302528.0
73.028198	3840824.0
85.028397	5359332.0
94.039703	5084791.0
97.028603	1813991.0
104.952499	960416.125
115.038696	2871237.0
119.035202	13688080.0
133.049896	2592777.0
135.853104	8171958.0
136.061707	749371520.0
136.264496	3018163.0
136.277603	5156242.0
137.0457	11294800.0
176.065704	948073.1875
198.396896	993220.875
201.799698	953137.375
268.104614	10387760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119724
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119724
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119724
SCANS=4169
55.017601	7103061.0
57.033298	9125153.0
61.0284	1656031.0
69.033302	4314908.0
71.012497	3264970.0
73.028099	4491128.0
85.028198	5496786.0
88.144997	969158.8125
94.039299	1494651.0
109.050201	1029053.0
115.038902	2280417.0
119.034897	6312620.0
121.459396	1146371.0
133.048996	1458532.0
135.852097	3342998.0
136.0616	511538496.0
136.277496	1817470.0
137.045395	7402646.0
197.860703	914224.5
206.101501	1173913.0
268.104309	7723512.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119726
PEPMASS=267.525
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119726
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119726
SCANS=4170
55.0177	3057247.0
56.9767	104251.898438
57.033401	4615003.0
59.049	354584.40625
60.965599	56253.160156
61.028198	861251.8125
61.354801	46446.578125
69.033302	1750896.0
71.012497	1595930.0
71.017197	73900.921875
73.028198	1591671.0
82.039803	77365.78125
85.028198	2276020.0
87.043999	287048.0
92.0242	163798.5
94.039703	1310055.0
97.028297	850896.3125
103.038597	297332.8125
109.050797	375956.0
112.051003	89784.882812
115.038803	1004205.0
119.035103	4811474.0
119.202499	68979.898438
133.0495	892871.5
135.053497	114861.5
135.619507	281411.59375
135.632797	213743.296875
135.7827	78469.9375
135.796204	100724.101562
135.817001	80006.640625
135.852798	2834367.0
135.864304	421330.09375
135.871796	364730.8125
135.905807	71806.453125
135.918396	116916.601562
135.934097	197419.796875
135.949905	216331.703125
136.0616	226070000.0
136.181396	243235.59375
136.198303	124115.703125
136.210999	116999.0
136.245895	134967.5
136.264603	1588909.0
136.277405	1517197.0
136.287201	92505.59375
136.3013	108538.5
136.321396	125186.398438
136.334198	107312.203125
136.4785	78665.6875
136.492294	169998.59375
136.505997	313750.0
137.045502	2360443.0
173.518799	80240.070312
178.0728	181996.5
202.077301	849.650024
268.104492	4391900.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119728
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119728
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119728
SCANS=4171
55.017601	4035751.0
57.033298	9443584.0
61.028301	1823560.0
69.033203	5233004.0
70.641197	1021450.0
71.012497	2852599.0
73.028198	3873545.0
85.028099	4542804.0
94.039902	2048426.0
97.028397	2243427.0
115.038696	2545288.0
119.034897	7793168.0
133.049301	1405902.0
135.854401	7159169.0
135.864304	1244215.0
136.061493	512025088.0
136.249695	1123877.0
136.263107	1859447.0
136.275497	4806774.0
137.045395	7526628.0
138.507401	1012212.0
169.244797	1025988.0
173.517395	2200215.0
180.007706	1206357.0
191.251404	1114710.0
235.110001	1240456.0
253.896698	1142808.0
268.104187	8599241.0
277.474487	1106265.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119730
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119730
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119730
SCANS=4172
90.7659	676940.8125
97.578598	749877.3125
136.0616	584761728.0
250.093307	781361.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119731
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119731
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119731
SCANS=4173
87.994003	855409.375
115.694	964005.0
133.957397	874468.0
136.0616	627359872.0
150.7034	961564.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119733
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119733
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119733
SCANS=4174
77.053299	851131.125
81.591698	1092320.0
103.7742	1021670.0
120.001801	924467.1875
136.0616	607853376.0
136.860794	1037938.0
152.371796	981127.8125
194.835495	974568.5
219.116104	1078755.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119737
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119737
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119737
SCANS=4176
96.382896	961225.8125
122.447197	880036.6875
135.053101	927904.3125
136.061493	679811584.0
137.065094	1233544.0
144.811707	898484.6875
148.763	772325.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119739
PEPMASS=341.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fosfructose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119739
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119739
SCANS=4177
51.0229	10113.849609
53.002201	11396.259766
53.038399	173241.796875
53.0415	29176.560547
53.043301	8821.209961
55.017601	87634.789062
55.020901	13366.120117
55.0541	10013.219727
57.033298	57523.589844
57.036701	8794.030273
67.017502	361200.8125
67.022003	48209.859375
69.033096	33135.199219
69.280602	5873.790039
71.013	8595.349609
71.048798	114577.101562
71.053703	15643.650391
77.860703	6091.379883
81.027298	24638.560547
81.033096	793063.375
81.0392	82104.460938
81.041901	28587.789062
85.028099	51615.640625
94.939003	7517.77002
97.028099	77131.703125
98.983803	1742010.0
98.991798	141950.703125
98.995399	59136.789062
99.043602	278852.59375
109.028	4296164.0
109.037399	313515.0
109.041199	138534.0
110.031502	32881.449219
110.984802	7202.509766
116.9944	68413.15625
122.984299	8731.990234
125.023003	42563.621094
127.038597	5301898.0
127.050201	311668.59375
127.055	170070.40625
128.042007	42345.628906
136.999496	101103.0
140.994705	37607.53125
151.015701	11663.650391
152.994507	33538.300781
155.011002	8843.790039
164.994293	41090.769531
173.257507	7469.0
179.010193	25536.820312
188.994507	239373.203125
207.005295	3057993.0
208.007706	19315.529297
225.0159	341959.0
304.982605	818672.625
322.993195	3562460.0
323.996613	35082.269531
341.001312	6754.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119741
PEPMASS=341.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fosfructose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119741
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119741
SCANS=4178
51.023201	13868.480469
53.002201	11838.540039
53.038399	196059.296875
53.0415	30954.939453
53.043301	10547.700195
55.0177	98342.859375
55.020901	13690.480469
56.9058	8809.759766
56.9468	8385.519531
57.033298	74353.15625
57.036701	11828.379883
59.950298	8540.599609
60.346001	7402.009766
67.017601	370066.3125
67.022102	50112.449219
68.997101	11905.740234
69.033203	34227.929688
71.048798	123860.796875
71.053596	14855.379883
80.974197	8523.429688
81.033203	961070.875
81.0392	100636.796875
81.042	36465.871094
85.028	53787.089844
87.598297	10261.980469
93.512398	9128.839844
97.028099	74861.0
97.125702	9339.549805
98.983803	1932851.0
98.991798	157520.0
98.995399	68698.390625
99.043701	305491.59375
99.051804	28685.490234
104.405197	8154.740234
109.028099	4593476.0
109.037399	312151.5
109.041199	157980.703125
110.031403	34131.320312
116.994301	61949.960938
122.983398	11720.459961
125.023003	48130.128906
127.038597	5741665.0
127.050301	321613.0
127.055	195085.796875
128.042099	44083.410156
136.999603	104296.296875
140.994507	51607.5
152.994293	46791.808594
155.011307	10314.55957
164.994705	38374.558594
179.009598	24031.070312
188.994598	267121.5
207.005295	3330818.0
208.008804	32044.189453
225.016006	424468.8125
304.982697	889290.8125
322.993408	4161275.0
323.996307	34603.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119743
PEPMASS=341.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Fosfructose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119743
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119743
SCANS=4179
53.038399	78217.132812
55.0177	34692.789062
57.033401	20988.289062
67.017601	152258.40625
67.021896	16559.609375
69.033096	22312.279297
71.048798	47562.429688
81.033096	372943.5
81.039101	38020.710938
85.028503	17218.039062
97.027901	28259.369141
98.983803	806790.875
98.991798	67846.882812
98.9953	27384.099609
99.043701	133079.203125
109.028	1879646.0
109.037399	132347.0
109.041199	61061.980469
110.032097	10491.019531
116.994598	28708.050781
125.023102	18036.650391
127.038597	2452505.0
127.050301	137972.296875
127.055	76783.523438
128.042801	15975.099609
136.999695	41095.890625
140.995102	17450.640625
152.994904	17488.339844
179.010696	17017.859375
188.994705	114908.601562
207.005295	1321172.0
207.039703	37476.269531
208.007706	8938.799805
225.015793	158328.703125
304.982605	364902.5
322.993195	1678706.0
323.99649	11622.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119745
PEPMASS=355.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorogenic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119745
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119745
SCANS=4180
50.015598	17593.550781
51.023399	28959.949219
53.002499	15392.5
53.0387	8422.240234
55.017899	28160.259766
55.054001	78389.671875
55.057301	14525.719727
57.033501	9391.209961
62.0154	26405.949219
63.023102	134161.40625
65.038399	69178.882812
67.053902	117995.398438
67.058296	16660.900391
68.9972	23252.710938
69.033203	52666.460938
77.038696	35878.589844
77.043404	8399.400391
78.900803	8551.519531
79.053902	465241.90625
79.059799	48335.25
80.165298	8045.379883
83.048798	354667.3125
83.055099	43423.699219
85.028	83887.148438
88.8274	9091.519531
89.0383	2835951.0
89.045197	268679.1875
89.048203	108592.203125
90.041397	21798.570312
91.053902	42188.660156
91.579399	9951.370117
93.033203	101069.101562
95.048798	273146.09375
95.056099	21167.640625
105.044403	95687.671875
107.048798	989857.8125
107.057899	74120.960938
107.061897	40309.148438
111.0438	255429.40625
117.033203	4340286.0
117.043602	274650.5
117.047699	157383.203125
118.036499	31228.919922
119.0494	23760.570312
121.027901	35960.390625
129.045105	21871.400391
129.054504	35966.429688
134.0354	25386.660156
135.043793	9617188.0
135.056702	515804.0
135.061798	315374.8125
136.047394	66651.890625
139.039001	62621.851562
145.028198	6142660.0
145.041702	349890.90625
145.048706	202490.0
146.031799	53219.179688
149.059296	43027.730469
163.038696	53416520.0
163.055801	2072351.0
163.063004	1597758.0
164.042099	478172.59375
177.054398	119113.796875
181.049393	224000.90625
202.077896	984.219971
337.092285	124964.898438
355.103302	26085.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119747
PEPMASS=355.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorogenic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119747
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119747
SCANS=4181
55.054001	249468.90625
61.664299	200793.296875
63.022999	379680.8125
79.053902	1137890.0
83.048698	811616.8125
89.0382	6459071.0
89.045097	521975.8125
95.049301	493107.09375
105.045097	367481.3125
107.048698	2302999.0
111.043701	699567.375
117.033203	9306938.0
117.043297	473267.40625
135.043793	27495550.0
135.056503	1350005.0
135.061707	986767.8125
136.047394	270006.8125
145.028107	16525390.0
145.041702	935535.625
149.060196	449565.1875
160.182602	232266.09375
162.089096	222412.796875
163.038803	160541696.0
163.055695	5835245.0
163.062805	4509353.0
164.042099	1287655.0
177.054504	1187362.0
181.049896	482602.0
323.552002	235396.296875
337.093292	277498.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119749
PEPMASS=355.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorogenic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119749
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119749
SCANS=4182
63.022999	387863.90625
63.184898	219225.40625
63.602501	192117.90625
64.985397	205365.90625
77.403	265922.8125
79.054001	773801.8125
83.048798	750028.875
83.053802	240092.5
89.0383	5963724.0
89.044998	637491.3125
93.033897	252042.796875
93.597702	207729.0
95.049103	620979.125
96.892502	204316.296875
101.3144	239198.59375
105.045601	232870.296875
107.048798	2170525.0
111.0438	639117.125
117.033203	9547016.0
117.043404	466171.5
124.447502	236513.203125
135.043793	24886930.0
135.056595	1276813.0
135.061401	711731.125
135.987793	251730.90625
145.028198	14339690.0
145.041702	803903.1875
149.060303	492946.8125
163.038803	156092192.0
163.055695	5947196.0
163.062805	4457323.0
164.042206	1947405.0
177.054794	1355915.0
181.049805	569661.6875
207.902206	207815.203125
294.4487	257091.59375
337.094391	372396.40625
341.614899	244438.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119751
PEPMASS=355.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorogenic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119751
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119751
SCANS=4183
57.994099	278627.6875
60.045799	229087.703125
62.790298	220237.0
63.0233	343215.40625
75.081497	252689.703125
75.314102	239930.0
79.054199	864845.375
83.049004	416093.1875
89.0382	4564846.0
95.048897	431238.3125
96.629402	262301.40625
101.053703	254759.703125
105.044296	318383.1875
107.048798	1695481.0
108.816399	257897.203125
117.033203	6878855.0
122.137901	228564.203125
135.043793	19292260.0
135.056503	832352.6875
135.061401	599607.375
145.028198	11187460.0
145.041595	641873.375
149.059998	292894.5
163.038803	113092704.0
163.055695	4061630.0
163.062897	3122488.0
164.042206	753439.6875
171.840393	292014.0
177.054993	500284.6875
179.083801	245534.09375
181.049698	279520.0
204.294205	286223.1875
246.747894	269107.1875
272.447296	314457.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119753
PEPMASS=355.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorogenic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119753
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119753
SCANS=4184
50.015301	17588.810547
51.0233	23720.740234
52.635399	8119.609863
53.002399	19220.220703
55.018101	9948.820312
55.054001	44814.949219
58.542	7757.660156
62.0154	23169.039062
62.3722	8771.860352
63.022999	70451.640625
64.444801	8357.370117
65.0383	49086.070312
67.053902	66747.609375
68.997002	15012.839844
69.033203	26251.179688
73.450897	11290.089844
77.038902	32941.378906
79.053902	286110.3125
79.059502	28610.660156
83.048798	235038.203125
83.055	27427.119141
85.027901	52106.789062
89.0383	1796955.0
89.045097	154234.5
89.048203	68574.023438
90.041901	9462.480469
91.0541	21934.240234
93.033203	67384.8125
95.048798	190603.296875
95.056099	13215.780273
105.044502	75061.859375
107.048798	665851.375
107.057899	47259.230469
111.0438	185560.703125
117.033203	2892525.0
117.043602	165674.90625
117.0476	101663.5
118.036903	15546.959961
119.049797	18626.730469
121.028099	25077.880859
129.054398	24775.789062
134.036194	15207.919922
135.043793	6932973.0
135.056595	325836.90625
135.061798	216705.90625
136.047104	58851.921875
139.038696	34069.878906
145.028198	4560519.0
145.041595	232118.09375
145.048492	139619.796875
146.031799	53627.128906
149.059204	43386.660156
162.033203	12550.969727
162.432098	14726.889648
163.038696	41282848.0
163.055801	1397565.0
163.063004	1187727.0
163.650208	14052.360352
164.042099	393579.59375
177.054504	91318.273438
181.049194	156512.296875
337.092194	98233.84375
355.107086	20550.470703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119755
PEPMASS=355.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorogenic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119755
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119755
SCANS=4185
92.957901	124496.601562
102.358299	124868.203125
117.033501	694850.875
135.044006	1396464.0
143.264893	128907.101562
145.028305	3857388.0
163.038895	140364096.0
163.055801	8346810.0
163.062897	4828588.0
164.042099	1321303.0
164.057907	367247.8125
173.500793	409794.3125
181.049103	214464.09375
193.836197	196205.90625
333.916595	205554.296875
337.092194	421476.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119757
PEPMASS=355.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorogenic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119757
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119757
SCANS=4186
96.726997	124514.203125
111.132698	162495.59375
115.121002	150486.90625
117.033997	266967.8125
135.044495	478823.59375
144.655502	183520.0
145.028198	2137945.0
163.038895	85726736.0
163.055695	5157921.0
163.062805	2900114.0
164.042297	772133.875
181.050201	241085.0
216.587906	237241.796875
222.385101	255091.703125
258.756409	232192.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119759
PEPMASS=355.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorogenic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119759
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119759
SCANS=4187
107.049202	9712.099609
115.634399	5794.22998
117.033096	130734.5
117.043198	12675.070312
135.043793	271497.3125
135.056107	19994.599609
139.7108	5890.470215
145.028107	665638.875
145.042297	47819.320312
163.038803	22443860.0
163.055695	1306589.0
163.062698	762904.8125
164.042007	218188.5
173.499695	14100.959961
177.054794	12179.070312
181.049301	31782.349609
181.065399	10780.200195
193.070694	26842.210938
225.638702	8067.220215
327.105194	12985.860352
337.092499	77956.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119761
PEPMASS=355.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorogenic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119761
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119761
SCANS=4188
93.373901	4088.51001
104.553802	5813.47998
105.042198	5621.02002
107.048897	7532.450195
117.033203	62368.441406
127.141899	6096.540039
134.034698	7617.509766
135.043793	118214.296875
141.726196	7504.339844
144.084	10706.299805
145.028198	292844.5
163.038895	11376380.0
163.055695	679294.3125
163.062805	385524.90625
164.042206	97774.90625
167.827499	7368.339844
173.477402	17568.630859
193.072006	17664.089844
200.831894	8533.599609
337.092896	30582.140625
355.537506	11959.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119762
PEPMASS=355.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Chlorogenic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119762
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119762
SCANS=4189
97.2976	1840.030029
100.076401	2973.580078
103.987396	2382.840088
112.301399	2507.629883
129.530304	2901.090088
131.293198	2568.399902
135.044006	3591.959961
136.084793	2922.969971
143.492401	2893.530029
145.028503	5188.029785
154.048706	3331.02002
162.007004	3120.23999
163.038696	242068.203125
173.514496	3638.840088
288.17691	3379.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119764
PEPMASS=646.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119764
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119764
SCANS=4190
50.014801	15677.209961
50.9618	5341.080078
50.964298	11684.719727
51.022598	32525.919922
53.0382	63512.601562
53.041302	9377.379883
53.669601	3608.590088
54.033699	4601.279785
55.017399	75379.710938
55.020802	13055.580078
55.053799	119806.601562
55.057201	21752.630859
56.0457	18441.589844
56.049	490255.3125
56.052502	78453.21875
56.054199	20929.199219
57.033001	52859.238281
57.036499	7904.910156
57.0569	62615.5
57.060299	8645.089844
57.069401	24960.939453
58.028301	21728.640625
58.0611	20669.009766
58.064602	624467.125
58.068298	98557.351562
58.070099	25710.980469
59.036701	3586.929932
59.048698	11348.339844
59.0518	4654.310059
60.0439	75509.023438
60.047699	11386.099609
61.027901	42598.929688
61.031799	6250.200195
65.038002	453954.8125
65.042397	61166.039062
65.044403	17328.970703
66.009804	5166.109863
66.042	4734.930176
66.046097	6445.75
67.0411	75396.640625
67.049103	55967.988281
67.053703	1704472.0
67.058197	234056.09375
67.060402	59370.78125
68.048897	160505.90625
68.053596	22259.830078
68.057503	11925.629883
68.060799	5676.359863
68.996696	4321.950195
69.032898	192167.59375
69.037697	24674.919922
69.057098	6543.660156
69.069504	5784.899902
70.028198	132080.796875
70.033096	15900.120117
70.064598	262278.3125
70.069397	33372.230469
70.071701	9470.849609
71.007401	12744.55957
71.012199	349158.1875
71.017197	44110.628906
71.019501	12097.860352
71.048599	176817.40625
71.053596	22394.330078
72.038803	19152.509766
72.0438	588082.625
72.048897	70083.601562
72.0513	24452.869141
72.0802	224701.90625
72.085197	26961.140625
73.027802	138986.59375
73.032997	15745.620117
74.054199	87877.632812
74.059402	2595027.0
74.064697	319757.1875
74.067101	91775.976562
75.043602	8908.469727
75.063103	7725.649902
77.038002	101405.601562
77.043503	10772.700195
79.053596	88859.367188
79.059303	8125.350098
80.048897	75958.367188
80.054703	7405.990234
81.026901	83090.226562
81.032898	2620496.0
81.038902	285620.5
81.041603	91937.65625
81.069099	12978.94043
82.028397	8690.719727
82.0364	10062.05957
82.058403	31587.839844
82.064499	979488.125
82.070602	103907.703125
82.073402	39000.519531
83.0485	1152174.0
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83.057503	43161.078125
84.043701	1876083.0
84.050102	197260.203125
84.052902	67498.46875
84.080002	15548.150391
85.027802	394011.1875
85.034302	38249.648438
85.0373	10862.950195
85.047203	7039.310059
85.064102	130980.796875
85.070702	12750.650391
86.059402	996874.875
86.065903	96554.421875
86.068901	37433.25
87.007004	11883.55957
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87.067299	85390.78125
87.073898	7399.209961
88.038696	51667.089844
88.045502	5237.410156
88.074997	549396.375
88.081802	51736.628906
88.0849	21015.119141
89.022697	52182.5
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91.0383	3957.449951
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93.069199	17834.960938
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96.0438	27603.289062
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100.038696	21826.0
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107.0485	54556.261719
107.073196	7786.640137
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108.043602	21894.310547
108.0802	35462.03125
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111.0569	89378.609375
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120.080101	42746.539062
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130.085495	41843.769531
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134.059402	34190.460938
134.095703	90491.226562
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192.100601	14109.94043
194.0811	6866.490234
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196.095596	24234.740234
197.103302	7431.049805
198.111893	34369.058594
200.091797	7994.259766
202.087296	404.140015
202.106995	25709.300781
204.101196	27147.919922
206.080597	14715.959961
208.095703	46080.191406
210.110397	5037.25
214.085693	11645.129883
214.108505	9318.049805
215.113602	7104.009766
220.096298	33697.261719
222.111603	85026.492188
224.091202	16513.0
226.1064	35293.808594
232.096497	20291.580078
232.117798	15589.549805
238.106293	33310.039062
240.122192	83533.3125
242.101395	13251.900391
244.118103	8240.780273
250.106506	101472.5
258.131897	4857.089844
262.127594	5703.700195
268.116913	311389.6875
269.120392	5180.580078
272.114014	4943.72998
286.127411	594719.125
287.133301	7622.080078
290.124207	8764.769531
304.137909	10986840.0
305.141205	136804.203125
308.132904	47562.53125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119765
PEPMASS=646.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119765
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119765
SCANS=4191
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100.075302	5177955.0
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107.253899	965304.625
110.0597	4110913.0
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304.202515	2903916.0
305.145691	1879068.0
418.698395	944756.3125
646.255676	9806944.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119767
PEPMASS=646.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119767
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119767
SCANS=4192
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111.0439	7469828.0
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338.743896	597551.6875
466.192413	1405195.0
646.145508	1138030.0
646.257202	16439270.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119769
PEPMASS=646.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 40.0 eV [M+H]+
PI=PI
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119769
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119769
SCANS=4193
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305.143799	598026.875
378.303406	413471.5
386.022186	363658.09375
466.195587	753698.1875
646.256714	7103293.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119771
PEPMASS=646.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
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SPECTRUMID=CCMSLIB00006119771
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119771
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470.189514	82202.476562
510.060089	67680.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119772
PEPMASS=646.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
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INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119772
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119772
SCANS=4195
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364.923401	204159.0
368.348602	188278.90625
466.194397	1797105.0
488.19931	435624.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119774
PEPMASS=646.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119774
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119774
SCANS=4196
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265.364807	116900.296875
268.120605	193494.90625
286.128998	728142.3125
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466.193512	1174901.0
488.200409	270821.59375
628.250793	147253.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119776
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 40.0 eV [M+H]+
PI=PI
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119776
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119776
SCANS=4197
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128.070297	969403.6875
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141.054596	38121.519531
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225.216202	17443.830078
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286.129211	36125.660156
304.139496	1006933.0
351.738892	22045.189453
448.691193	18447.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119778
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 40.0 eV [M+H]+
PI=PI
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INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119778
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119778
SCANS=4198
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244.827606	38442.25
268.11731	59378.640625
280.454712	44062.558594
286.127808	75365.671875
304.139313	1682308.0
523.486511	42070.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119779
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006119779
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119779
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304.139404	1070730.0
419.244995	37929.199219
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006119781
PEPMASS=646.255
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
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SPECTRUMID=CCMSLIB00006119781
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119781
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111.0439	810688.3125
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128.070496	840209.875
129.054199	41156.570312
146.0811	3274145.0
162.091293	35579.71875
219.811798	35720.480469
286.129486	50341.75
304.139587	1027567.0
318.48291	37540.75
347.388306	33112.839844
537.471008	32124.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119783
PEPMASS=646.255
CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 40.0 eV [M+H]+
PI=PI
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SCANS=4201
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111.0439	498989.8125
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279.5289	24539.919922
286.128204	25891.539062
304.139496	685834.8125
415.067291	24710.070312
523.915527	24911.970703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119785
PEPMASS=646.255
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
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SPECTRUMID=CCMSLIB00006119785
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119785
SCANS=4202
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268.118011	61528.5
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474.460999	20441.880859
488.200012	90413.4375
491.796906	16764.859375
628.248718	160123.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119786
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119786
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119786
SCANS=4203
222.112503	16708.810547
240.121902	20455.199219
250.1082	17139.349609
268.1185	94671.078125
286.092987	13987.910156
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305.588593	17704.619141
308.134308	51656.679688
466.192993	41263.710938
475.349792	8741.540039
492.263702	9998.110352
644.529602	9708.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119788
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
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SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119788
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119788
SCANS=4204
222.113297	27667.380859
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316.605804	18662.400391
373.799103	15589.349609
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470.18811	41030.820312
488.200104	150140.59375
595.483521	17744.380859
628.24707	376589.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119790
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119790
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119790
SCANS=4205
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196.605804	22701.380859
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268.118103	50124.28125
286.129211	232879.203125
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308.135986	50447.261719
309.369202	22884.310547
369.689514	25412.130859
408.228912	22364.759766
466.195312	87620.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119792
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006119792
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119792
SCANS=4206
286.128693	35007.898438
304.139496	1179988.0
510.434601	16736.970703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119794
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119794
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119794
SCANS=4207
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222.110703	17327.169922
249.038895	16334.820312
253.967194	16283.780273
268.118011	61528.5
286.128906	177804.796875
304.139801	7181076.0
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470.188995	25377.769531
474.460999	20441.880859
488.200012	90413.4375
491.796906	16764.859375
628.248718	160123.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119796
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119796
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119796
SCANS=4208
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240.121902	20455.199219
250.1082	17139.349609
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286.092987	13987.910156
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466.192993	41263.710938
475.349792	8741.540039
492.263702	9998.110352
644.529602	9708.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119798
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006119798
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119798
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222.113297	27667.380859
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286.128906	468310.40625
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308.134003	99910.273438
316.605804	18662.400391
373.799103	15589.349609
419.129303	16792.619141
466.19339	692840.875
470.18811	41030.820312
488.200104	150140.59375
595.483521	17744.380859
628.24707	376589.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119799
PEPMASS=646.255
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006119799
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119799
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173.514603	25674.289062
196.605804	22701.380859
201.950806	33818.359375
268.118103	50124.28125
286.129211	232879.203125
304.140015	8888248.0
305.144806	36770.660156
308.135986	50447.261719
309.369202	22884.310547
369.689514	25412.130859
408.228912	22364.759766
466.195312	87620.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119801
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119801
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119801
SCANS=4211
173.515594	16152.730469
222.110703	17327.169922
249.038895	16334.820312
253.967194	16283.780273
268.118011	61528.5
286.128906	177804.796875
304.139801	7181076.0
305.143188	30775.880859
308.134705	38821.429688
411.719604	19490.910156
466.193909	316674.3125
470.188995	25377.769531
474.460999	20441.880859
488.200012	90413.4375
491.796906	16764.859375
628.248718	160123.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119803
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119803
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119803
SCANS=4212
222.112503	16708.810547
240.121902	20455.199219
250.1082	17139.349609
268.1185	94671.078125
286.092987	13987.910156
286.128906	250237.5
302.700104	14631.950195
304.139496	9614846.0
305.142914	37674.628906
305.588593	17704.619141
308.134308	51656.679688
466.192993	41263.710938
475.349792	8741.540039
492.263702	9998.110352
644.529602	9708.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119805
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119805
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119805
SCANS=4213
222.113297	27667.380859
238.109695	15037.879883
240.122498	21052.929688
250.109406	26444.630859
268.118286	154755.796875
286.128906	468310.40625
302.69989	16718.0
304.139587	17049330.0
305.141815	46942.628906
308.134003	99910.273438
316.605804	18662.400391
373.799103	15589.349609
419.129303	16792.619141
466.19339	692840.875
470.18811	41030.820312
488.200104	150140.59375
595.483521	17744.380859
628.24707	376589.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119807
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119807
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119807
SCANS=4214
173.514603	25674.289062
196.605804	22701.380859
201.950806	33818.359375
268.118103	50124.28125
286.129211	232879.203125
304.140015	8888248.0
305.144806	36770.660156
308.135986	50447.261719
309.369202	22884.310547
369.689514	25412.130859
408.228912	22364.759766
466.195312	87620.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119809
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119809
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119809
SCANS=4215
286.128693	35007.898438
304.139496	1179988.0
510.434601	16736.970703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119810
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119810
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119810
SCANS=4216
173.515594	16152.730469
222.110703	17327.169922
249.038895	16334.820312
253.967194	16283.780273
268.118011	61528.5
286.128906	177804.796875
304.139801	7181076.0
305.143188	30775.880859
308.134705	38821.429688
411.719604	19490.910156
466.193909	316674.3125
470.188995	25377.769531
474.460999	20441.880859
488.200012	90413.4375
491.796906	16764.859375
628.248718	160123.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119812
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119812
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119812
SCANS=4217
222.112503	16708.810547
240.121902	20455.199219
250.1082	17139.349609
268.1185	94671.078125
286.092987	13987.910156
286.128906	250237.5
302.700104	14631.950195
304.139496	9614846.0
305.142914	37674.628906
305.588593	17704.619141
308.134308	51656.679688
466.192993	41263.710938
475.349792	8741.540039
492.263702	9998.110352
644.529602	9708.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119814
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119814
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119814
SCANS=4218
222.113297	27667.380859
238.109695	15037.879883
240.122498	21052.929688
250.109406	26444.630859
268.118286	154755.796875
286.128906	468310.40625
302.69989	16718.0
304.139587	17049330.0
305.141815	46942.628906
308.134003	99910.273438
316.605804	18662.400391
373.799103	15589.349609
419.129303	16792.619141
466.19339	692840.875
470.18811	41030.820312
488.200104	150140.59375
595.483521	17744.380859
628.24707	376589.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119815
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119815
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119815
SCANS=4219
173.514603	25674.289062
196.605804	22701.380859
201.950806	33818.359375
268.118103	50124.28125
286.129211	232879.203125
304.140015	8888248.0
305.144806	36770.660156
308.135986	50447.261719
309.369202	22884.310547
369.689514	25412.130859
408.228912	22364.759766
466.195312	87620.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119816
PEPMASS=646.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119816
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119816
SCANS=4220
286.128693	35007.898438
304.139496	1179988.0
510.434601	16736.970703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119817
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acarbose - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119817
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119817
SCANS=4221
173.515594	16152.730469
222.110703	17327.169922
249.038895	16334.820312
253.967194	16283.780273
268.118011	61528.5
286.128906	177804.796875
304.139801	7181076.0
305.143188	30775.880859
308.134705	38821.429688
411.719604	19490.910156
466.193909	316674.3125
470.188995	25377.769531
474.460999	20441.880859
488.200012	90413.4375
491.796906	16764.859375
628.248718	160123.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119818
PEPMASS=457.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119818
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119818
SCANS=4222
120.784103	6389.759766
159.214294	7964.390137
172.088104	13569.780273
186.4767	7677.080078
206.716202	10234.339844
215.032196	15372.320312
216.078094	10053.660156
218.093201	18341.060547
218.116394	9823.230469
243.087997	471626.5
267.78949	10299.860352
269.58551	8960.370117
285.102905	8613.639648
297.096985	13827.089844
316.13031	11655.769531
323.115509	56050.691406
334.141296	22611.210938
341.125397	315620.8125
359.136292	4764827.0
374.076904	58976.550781
374.577606	15858.549805
377.147095	245141.296875
396.096802	330008.8125
397.079712	48260.789062
411.0242	28999.460938
414.107697	1061436.0
415.09259	17521.529297
421.092712	333434.1875
422.077911	14242.209961
439.102814	17605890.0
440.096008	254097.90625
457.113312	82783.671875
458.116302	165329.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119819
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119819
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119819
SCANS=4223
172.090607	22647.089844
198.072205	15442.459961
208.464096	22099.660156
208.489594	17383.580078
215.034897	17786.019531
216.076294	16240.55957
218.093307	21409.980469
242.088593	17345.650391
243.088394	543316.3125
256.100189	22303.410156
297.096497	14168.209961
323.115601	64705.761719
341.125702	363980.6875
359.136505	4652456.0
374.080109	26675.240234
377.147186	284229.0
396.097412	671149.625
397.082092	83109.742188
411.023193	26171.759766
414.10791	2153628.0
415.0914	56841.628906
421.092712	1108108.0
422.077698	43574.109375
424.086609	25934.160156
436.426605	43577.140625
439.103302	85034896.0
440.098907	1601455.0
441.805603	39794.449219
457.114288	3971216.0
458.116913	1343788.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119820
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119820
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119820
SCANS=4224
127.739998	9051.150391
172.0905	18457.990234
173.478195	23556.929688
198.072205	24144.75
208.695999	32144.710938
215.035507	15439.150391
242.081894	12622.969727
243.088303	490138.40625
256.101288	23755.910156
323.117096	45009.609375
341.125793	248232.5
359.136414	4276979.0
374.078003	35156.238281
377.147186	250201.203125
396.09729	434717.90625
397.083801	35313.511719
411.0242	53674.648438
414.107788	1907428.0
415.0896	40015.589844
421.092712	735640.125
422.07431	38611.851562
424.087097	20816.369141
439.102997	80587728.0
440.097687	1160307.0
457.114014	386353.0
458.116913	1776450.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119821
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119821
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119821
SCANS=4225
144.560699	201789.5
207.532104	205174.296875
243.089005	240016.0
251.704407	171184.59375
265.317902	187616.59375
341.125885	239852.296875
359.136108	3819517.0
414.107513	1648082.0
439.102509	91672008.0
440.103699	3580799.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119822
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119822
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119822
SCANS=4226
125.1511	69997.5625
173.498199	314635.40625
185.371002	90429.226562
200.513397	94839.382812
243.087799	146477.296875
249.955597	97215.453125
301.690308	90960.742188
341.119904	99234.851562
359.136414	1648057.0
414.107605	639687.8125
421.095215	161729.703125
439.102692	41030808.0
440.103088	1289778.0
464.070892	108678.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119823
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119823
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119823
SCANS=4227
53.038399	418516.59375
53.041599	72075.007812
55.0177	77693.320312
57.033298	673354.6875
57.0369	108982.203125
57.038601	27077.310547
59.048901	308654.3125
59.0527	48024.75
61.028099	43673.101562
69.033203	977398.125
69.038002	126155.0
69.0401	37862.839844
71.012398	48881.078125
71.048897	563346.875
71.053802	68742.703125
73.028099	363613.3125
73.033302	44017.761719
75.043701	28672.419922
75.048203	9281.589844
78.624702	8531.30957
80.049103	27447.869141
80.053802	8421.070312
81.033203	1990079.0
81.0392	216241.90625
81.042	77828.96875
82.036903	15600.490234
87.0438	98540.523438
87.050499	17474.25
89.059601	25150.240234
96.044403	19802.980469
98.060097	9676.44043
98.983902	1630569.0
98.991898	137185.703125
98.995499	59217.460938
99.043701	1211750.0
99.051903	104436.703125
99.055199	38401.570312
103.054604	18778.220703
116.050003	12969.94043
116.9944	47177.289062
117.054398	1177509.0
117.064598	74328.53125
117.069099	40140.730469
118.065102	27754.179688
122.9841	24142.769531
130.065094	38349.558594
132.080795	21357.929688
140.487	8166.189941
140.994598	96612.039062
143.001297	9608.5
145.075897	175614.796875
145.089294	12455.639648
146.083496	26231.470703
146.207901	17102.119141
147.091507	301504.8125
149.000198	11431.55957
155.061401	10758.120117
156.067993	34592.308594
157.063705	34726.910156
157.076096	142292.296875
158.083694	25974.460938
159.091599	565509.8125
160.098495	13827.820312
160.998795	10154.900391
163.038605	30621.949219
169.076904	20663.240234
170.071304	103943.296875
171.081207	24140.179688
171.091797	127802.203125
172.086899	3086069.0
172.104797	113562.703125
172.113007	102910.796875
173.070999	488688.3125
173.090103	72432.53125
173.107605	111278.0
173.498199	9147.929688
174.102707	82130.0
174.972305	8137.890137
175.086502	384234.3125
179.010696	38663.859375
183.091599	79587.757812
184.086899	269223.6875
184.100494	22146.029297
185.107407	149278.59375
186.102707	187796.90625
187.087296	23867.429688
187.123306	29759.380859
189.102905	30848.039062
190.097504	177861.796875
191.081497	109628.398438
194.083405	33948.890625
195.079407	18660.140625
196.086304	14870.370117
197.094894	429451.40625
198.066299	692792.875
198.102402	304925.59375
198.134705	12041.580078
199.087006	45410.300781
199.123199	187133.40625
200.082001	522970.3125
200.117493	42833.640625
201.103195	25382.699219
202.098495	918.609985
208.086594	12469.129883
209.091599	53590.109375
209.107697	119971.601562
210.102905	217573.5
211.0923	7957.700195
211.110596	70102.429688
212.082993	14910.400391
212.118805	79510.570312
213.090393	52073.808594
214.097595	522871.0
215.031693	65869.59375
215.081802	16358.870117
215.118393	26904.429688
216.076996	2531522.0
216.114197	71122.453125
217.079895	39635.628906
217.106201	11853.799805
218.092606	353416.8125
219.076599	374982.1875
222.102707	41226.761719
223.111694	19217.519531
224.118393	326956.5
225.077896	32984.941406
225.102905	83386.171875
225.126602	15535.0
226.097794	177234.796875
226.134598	52939.570312
227.059692	9798.55957
227.081802	10715.589844
227.117599	97242.648438
228.113495	128898.296875
229.098099	11764.240234
229.121201	32737.189453
230.092499	65895.359375
230.130203	21156.0
232.109695	18365.300781
234.104401	20107.070312
236.118607	64051.539062
238.096603	13794.660156
240.113602	63800.621094
242.091293	26527.070312
242.129501	31923.320312
243.087799	6851415.0
243.131897	177718.5
244.047394	17114.990234
244.071701	298506.8125
244.093796	51371.140625
245.129105	43175.441406
252.113495	230648.5
253.097794	18916.019531
254.099106	14020.219727
254.129105	129431.101562
255.018097	18713.150391
255.113602	18798.880859
256.098297	13403.759766
257.103699	125478.101562
260.103699	70008.703125
261.088715	11730.44043
261.123505	10881.700195
267.054596	13444.570312
267.087097	20435.990234
268.098694	16997.009766
269.104187	41131.109375
270.124207	86323.242188
271.109589	21354.25
272.104095	72204.632812
272.140198	31062.009766
273.030212	15319.209961
277.075104	8284.860352
278.070709	14074.269531
279.09201	11850.480469
280.107208	43000.371094
281.104309	34449.660156
285.098785	269576.09375
288.135406	64243.640625
289.114197	9606.169922
290.495605	8452.820312
295.048401	40064.570312
295.120605	12896.740234
297.098999	240275.796875
297.13681	17930.130859
298.119293	146988.796875
299.105713	33131.210938
305.104492	17137.210938
307.085388	81024.757812
311.114899	31206.939453
315.109314	62174.640625
316.129791	299416.09375
317.114807	36358.351562
323.114502	289845.8125
325.095001	52889.628906
334.096008	164803.796875
334.141113	105881.398438
335.132202	11162.330078
341.125305	940115.875
342.12851	21294.289062
350.089905	25988.970703
351.075195	60155.390625
352.106812	48258.628906
353.09021	27333.449219
359.135986	2519308.0
360.138794	64942.398438
369.088196	22338.830078
377.14679	181311.90625
378.088013	23047.789062
396.096588	135156.5
397.081696	41216.339844
414.108093	44924.609375
421.09201	20924.910156
439.105591	21333.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119824
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
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INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119824
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119824
SCANS=4228
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440.100189	225435.0
457.113312	7377793.0
458.056793	14693.879883
458.116211	190451.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119825
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
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INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119825
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119825
SCANS=4229
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458.054108	15520.379883
458.116211	223421.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119826
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
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INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119826
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119826
SCANS=4230
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439.102509	19903150.0
440.102692	692929.625
457.11319	17645330.0
458.118011	502297.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119827
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119827
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119827
SCANS=4231
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184.086502	349826.3125
185.108002	207938.796875
191.082901	248047.703125
197.095306	461457.40625
198.067505	455121.5
198.103607	378263.40625
199.124496	206854.90625
200.081802	590179.3125
214.097397	648509.3125
216.076996	2521228.0
218.092804	367352.3125
219.077393	445486.40625
224.119797	440608.1875
243.087997	9220307.0
244.069595	431572.0
248.941605	235638.796875
252.114807	369975.90625
257.102905	253913.796875
285.099915	403454.59375
297.100586	343606.3125
301.520691	185131.40625
316.129608	454167.59375
323.116211	648261.125
341.125488	1830343.0
359.1362	5767032.0
377.147308	955302.3125
396.096985	1361117.0
397.082214	340133.8125
414.106995	1742489.0
421.091095	1019395.0
439.102814	14429820.0
440.100586	457417.8125
457.113312	15476190.0
458.115112	322454.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119828
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119828
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119828
SCANS=4232
53.038601	318484.8125
55.018002	64046.671875
57.033501	490454.0
59.049099	227448.90625
62.2173	26525.570312
69.033401	807502.125
71.049004	466375.8125
72.472198	30383.220703
73.028397	212792.90625
80.050003	28359.820312
80.9394	30187.650391
81.033401	1333909.0
87.043999	61205.480469
98.9841	1030960.0
99.043999	786910.625
101.3312	30142.839844
117.045799	53225.890625
117.054604	789679.125
117.064201	38167.03125
118.065002	29341.960938
140.994797	60708.410156
145.075897	99329.101562
147.091797	186418.203125
147.330902	29176.279297
157.076401	65374.039062
159.091705	283504.0
170.071793	37011.910156
171.091797	45785.480469
172.086899	1361448.0
173.071106	229261.296875
175.086594	142111.796875
178.009598	28019.039062
184.085907	64511.980469
185.108505	58421.359375
186.102997	76950.640625
189.104401	30043.939453
190.097794	81356.882812
191.081802	29042.029297
197.095001	121344.203125
198.066498	232523.5
198.103195	101500.203125
199.123306	81375.359375
200.082108	165887.09375
209.108002	47537.851562
210.1035	55170.0
212.120407	41420.660156
214.097702	125967.796875
216.076904	591138.875
218.092697	97599.8125
219.075897	92996.929688
224.119095	86604.460938
243.087799	1395335.0
244.071304	78037.59375
252.113098	38960.160156
323.113312	38814.0
341.123993	68651.21875
359.135712	222294.0
414.1026	45799.171875
439.102509	141613.0
457.113708	84068.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119829
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119829
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119829
SCANS=4233
53.038399	321531.0
55.0177	57627.289062
57.033199	548915.125
59.048901	249761.296875
60.963699	40522.789062
69.033096	834005.3125
71.048798	493057.8125
71.2901	40893.628906
73.028099	309200.5
80.049004	41946.269531
81.033096	1466593.0
87.0439	76302.382812
98.977303	56729.128906
98.983803	1121529.0
99.043701	945639.0
117.054199	980025.3125
117.223	48787.019531
145.075607	126448.703125
147.091507	195531.90625
157.076202	93500.453125
157.583496	40204.410156
159.091507	327503.40625
166.973404	42231.390625
172.086594	1292594.0
173.070496	254833.59375
175.086594	135491.40625
184.086197	130656.296875
186.102402	56264.019531
190.097702	106131.0
197.094498	139989.296875
198.066299	287808.0
198.101898	123310.898438
199.123505	90800.148438
200.082001	191002.5
212.118195	60770.070312
214.097305	119161.0
216.076706	677303.3125
218.092499	119635.0
219.076996	135298.796875
224.118698	66444.273438
243.060898	92113.328125
243.087708	1559064.0
252.112305	49230.460938
297.098114	50788.511719
341.12561	142103.09375
359.136292	314699.3125
359.180603	48228.191406
439.104187	140220.296875
446.307709	55513.351562
457.11261	74144.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119830
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119830
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119830
SCANS=4234
53.038399	315264.09375
55.017799	78766.421875
57.033298	557060.625
58.1031	72189.421875
59.049	197871.0
61.541	59099.949219
69.033203	698630.875
71.048897	461649.3125
73.028099	253212.40625
81.033203	1407344.0
85.003197	51195.320312
87.043999	80130.210938
87.926697	60538.460938
98.983902	1086556.0
99.0438	945058.8125
117.054398	1060681.0
147.0914	162923.796875
159.091797	301220.40625
172.086807	1096922.0
173.070801	236250.203125
175.086395	163213.796875
184.086594	78569.96875
186.102005	66702.15625
190.097595	64698.679688
197.094696	98273.140625
198.066193	237512.40625
198.101395	86747.039062
200.082108	215185.90625
210.101395	67115.578125
212.119598	56793.558594
216.076996	595662.3125
218.091904	132599.40625
219.077896	103597.796875
224.116501	59341.429688
242.093399	75802.226562
243.087799	1715484.0
244.071899	83866.460938
285.098907	85529.140625
359.136902	343202.3125
391.513306	65740.742188
419.50589	60273.398438
439.10321	210398.09375
457.111206	106990.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119831
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119831
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119831
SCANS=4235
53.038399	264858.3125
55.017601	58573.511719
57.033401	508167.6875
59.048901	196873.5
68.955399	46378.328125
69.029404	59521.699219
69.033203	761475.875
71.048897	466261.0
73.028198	215914.796875
81.028503	83594.132812
81.033203	1233232.0
87.044098	77567.21875
98.984001	950929.8125
99.0439	721675.1875
117.054398	654240.8125
118.065201	46520.589844
129.393295	47571.75
145.076096	59352.21875
147.091507	163579.5
157.076096	59702.679688
159.091705	232468.09375
172.086807	1196679.0
172.102295	85979.007812
173.071198	186401.5
173.515198	100281.796875
175.085999	176545.703125
186.102005	76726.65625
190.098801	73091.617188
198.066193	169913.703125
198.101807	94130.609375
199.123398	90523.28125
200.082001	175781.703125
214.097595	131235.0
216.076904	528707.375
218.091705	47737.441406
219.077606	91298.140625
243.087906	1181697.0
252.115005	62523.421875
271.14151	53283.980469
341.125092	88688.140625
359.135986	170260.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119832
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119832
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119832
SCANS=4236
53.038399	206337.796875
55.017799	37864.390625
57.033298	376733.8125
57.496799	53550.210938
58.097	34202.570312
59.048901	144492.296875
69.033203	545567.3125
71.048897	314685.6875
73.028099	146603.40625
81.028397	74844.367188
81.033203	1020283.0
81.060204	40276.550781
98.983902	751081.5
99.0438	594713.3125
117.054298	622216.1875
118.582001	41384.550781
138.777298	41409.980469
145.075897	73124.226562
147.091705	143832.90625
154.552002	39828.300781
157.075897	44186.640625
159.091507	173153.796875
172.086807	862014.125
173.070602	158217.5
175.086502	87438.523438
197.093994	56661.101562
198.066498	161595.5
198.102402	99644.273438
200.081497	105289.601562
214.097504	57012.261719
216.076599	495467.3125
218.0914	47831.941406
219.075699	64239.519531
221.037796	46655.289062
224.118195	54210.710938
226.095993	43770.53125
243.087799	1027136.0
243.115997	55280.25
244.071503	60198.089844
261.946686	45487.339844
285.099487	59422.839844
341.123199	88082.828125
359.135315	170301.296875
439.100891	127332.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119833
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119833
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119833
SCANS=4237
143.564301	16978.189453
147.970993	16976.970703
152.256897	16546.830078
169.394196	17412.539062
170.734406	16873.699219
179.917297	21512.699219
215.0336	24977.310547
243.087906	290867.3125
341.124908	69499.84375
359.135406	2018919.0
377.146515	65892.960938
396.09671	74394.117188
414.106293	554294.625
421.093414	55785.628906
439.101593	14437950.0
440.096985	143125.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119834
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119834
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119834
SCANS=4238
135.407501	39296.398438
136.534805	31281.599609
154.667801	37995.890625
243.087997	218805.796875
341.124908	73129.65625
359.135406	2216777.0
377.148987	72151.632812
384.183807	53429.578125
396.0961	91876.40625
414.106598	866851.375
421.093903	134771.796875
439.101807	52350580.0
440.094604	555870.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119835
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119835
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119835
SCANS=4239
129.338898	50756.371094
150.239105	45678.359375
165.197098	60092.589844
243.088898	97420.476562
359.135895	1185430.0
414.107086	531911.875
439.102905	31829470.0
440.098511	334541.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119836
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119836
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119836
SCANS=4240
133.986404	25796.019531
171.367096	26412.400391
173.288895	27445.699219
173.498993	62158.410156
228.059494	25368.849609
243.087708	78093.15625
359.1362	664721.875
377.147797	36064.898438
396.091492	30583.009766
414.10791	307650.09375
419.389496	30663.150391
421.090515	45610.011719
439.102905	19488660.0
440.096588	201333.59375
459.969788	28059.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119837
PEPMASS=457.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Flavin mononucleotide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119837
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119837
SCANS=4241
133.119598	10827.730469
134.524094	13476.160156
146.711899	14422.209961
173.520004	28248.890625
173.533905	16076.25
214.044601	16052.570312
243.087296	46852.261719
285.832489	17333.830078
359.136108	412546.90625
377.148407	22819.269531
414.107391	191893.5
421.095306	27879.080078
437.8797	46614.550781
439.102905	11110280.0
440.09671	138237.796875
459.739807	17706.119141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119838
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119838
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119838
SCANS=4242
53.013401	158940.796875
53.0383	1283694.0
55.050598	1440133.0
55.054001	43531048.0
55.0574	7161446.0
55.058998	1684561.0
56.049198	2227754.0
56.052601	290931.3125
57.056999	9202217.0
57.0606	1325230.0
59.048801	1434580.0
70.063499	141580.296875
72.075401	3435414.0
72.080399	105572896.0
72.085503	12187650.0
72.087799	4022903.0
109.695	168317.40625
118.0858	5157668.0
192.7258	160785.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119839
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119839
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119839
SCANS=4243
53.038399	1188657.0
55.050701	1585737.0
55.054001	48253032.0
55.0574	7588070.0
55.058998	1938037.0
56.049301	2357200.0
56.052601	301769.40625
56.090099	155279.796875
57.057098	9869892.0
57.060699	1522766.0
59.048901	1443069.0
60.1889	159719.40625
64.349503	150445.5
72.075401	4063260.0
72.080498	128436200.0
72.085503	14097940.0
72.087799	4871412.0
86.247101	145522.40625
114.089203	163410.09375
118.085999	6232847.0
139.337601	179832.203125
173.497604	451232.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119840
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119840
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119840
SCANS=4244
53.0383	1152104.0
55.050701	1505918.0
55.054001	49275480.0
55.0574	7999300.0
55.058998	1883176.0
56.049301	2490763.0
56.052601	357190.90625
57.057098	10686890.0
57.060699	1562988.0
57.062302	405445.3125
59.048901	1528336.0
72.075401	4462156.0
72.080399	139758592.0
72.085503	15850980.0
72.087799	5388989.0
106.899101	190195.5
118.085899	6499842.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119841
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119841
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119841
SCANS=4245
53.0383	1232839.0
55.050598	1933456.0
55.053902	54108780.0
55.057301	8595368.0
55.058998	2112901.0
55.3643	215019.0
56.049198	3124021.0
56.052502	344461.59375
57.056999	11760470.0
57.0606	1622267.0
59.048801	1849121.0
63.399799	192784.90625
72.075401	5244886.0
72.080399	163547008.0
72.085403	18640800.0
72.087799	5834132.0
84.455002	213887.59375
85.990402	208758.0
99.8862	201115.296875
118.0858	8337337.0
173.476501	718363.125
202.825394	247975.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119842
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119842
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119842
SCANS=4246
53.038399	1369755.0
55.050701	1659975.0
55.054001	49786260.0
55.0574	7569965.0
55.058998	1980972.0
56.049301	2625560.0
56.0527	365686.5
56.587898	195001.203125
57.057098	9454375.0
57.0606	1263659.0
59.048901	1574915.0
72.075401	4489583.0
72.080498	145489504.0
72.085503	15802080.0
72.087799	5714374.0
73.064301	230038.90625
117.042	214451.296875
118.085999	6509047.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119843
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119843
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119843
SCANS=4247
55.054001	87705.859375
55.0574	12971.5
56.049599	25773.0
72.075401	836428.375
72.080399	25060340.0
72.085503	3179152.0
72.087799	996064.6875
118.085899	991485.125
118.096397	64609.089844
118.101097	29273.160156
170.263596	9150.889648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119845
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119845
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119845
SCANS=4248
55.054001	81497.84375
56.049702	14447.379883
56.820099	11762.839844
57.056999	9364.370117
71.902496	20255.320312
72.0755	842989.625
72.080399	24558900.0
72.085503	3171405.0
72.087799	890124.1875
72.259804	14258.709961
118.085899	1069773.0
118.096397	71512.078125
118.100601	32719.289062
169.150208	10546.94043
173.476303	17356.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119847
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119847
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119847
SCANS=4249
55.054001	64474.75
55.057301	16797.179688
56.049599	24163.130859
56.578098	9500.910156
57.057201	10226.0
61.756599	7728.950195
72.075401	824234.5
72.080399	24125600.0
72.085503	3027703.0
72.087799	931771.8125
118.085899	541190.625
118.096497	34174.46875
127.724098	8935.379883
171.149796	8966.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119849
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119849
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119849
SCANS=4250
51.6175	7799.839844
55.0541	64399.25
56.049702	18077.279297
57.057499	15397.25
57.398602	9936.639648
72.0755	869249.6875
72.080498	23293230.0
72.085503	3401279.0
72.087997	872120.375
74.2332	9444.179688
100.7603	8535.80957
118.085999	367155.5
148.040207	8862.19043
168.054901	8095.129883
171.993896	8903.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119851
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119851
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119851
SCANS=4251
51.579498	7227.620117
55.054001	75788.492188
55.0574	12026.339844
56.0495	29886.419922
57.0574	16238.05957
60.940701	9251.139648
71.902496	12516.919922
72.0755	795745.875
72.080399	22961660.0
72.085503	3012802.0
72.087898	886813.3125
72.259903	10994.580078
72.263702	11318.110352
118.085999	340012.6875
124.531998	8562.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119852
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119852
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119852
SCANS=4252
53.0383	94178.992188
55.054001	2652495.0
56.049301	130895.296875
57.057098	524107.40625
58.062	19934.330078
58.064899	378722.8125
59.048901	62317.039062
59.072701	150596.296875
72.080399	5760023.0
79.124496	9789.19043
101.444702	10345.040039
118.085899	508179.59375
177.097504	11088.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119854
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119854
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119854
SCANS=4253
53.038399	78809.070312
54.977001	11113.209961
55.054001	3274883.0
56.049301	192286.40625
56.051899	11851.459961
57.057098	662574.875
58.064899	362688.1875
58.068001	17070.609375
59.048901	86477.757812
59.072701	135107.09375
72.080498	6281639.0
83.441902	9110.200195
90.168999	10184.459961
96.080299	12282.959961
97.134201	10189.599609
100.636299	10484.120117
118.085899	483038.0
139.101898	10849.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119855
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119855
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119855
SCANS=4254
50.839401	10478.370117
53.038399	75427.65625
55.054001	2744305.0
56.049301	160908.796875
57.057098	482226.40625
57.226101	11233.589844
58.064899	393623.1875
59.048901	75047.539062
59.07	10494.389648
59.072701	172534.0
72.080399	6114288.0
91.194298	11328.669922
118.085899	574296.3125
118.095901	27036.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119857
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119857
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119857
SCANS=4255
51.988098	13466.400391
53.013199	18116.419922
53.038399	107066.703125
55.054001	3313794.0
56.049301	168128.59375
57.057098	669259.5
58.064899	407155.90625
59.048901	97147.796875
59.072701	184231.90625
72.080399	7094737.0
96.080399	15515.169922
99.954201	12381.459961
118.085899	624746.875
122.6175	11241.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119858
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119858
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119858
SCANS=4256
53.038399	100678.203125
55.054001	2802584.0
55.0588	70439.460938
56.049198	170870.296875
56.697102	15877.719727
57.057098	586892.5
58.064899	421784.5
59.048901	103377.5
59.07	15786.549805
59.072601	233827.0
72.080399	6358718.0
96.080399	17059.160156
118.0858	637483.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119860
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119860
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119860
SCANS=4257
51.671799	7706.919922
52.901798	9998.269531
55.0541	29704.279297
72.080498	5706157.0
84.548103	7893.120117
101.797699	8973.540039
127.5839	10199.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119862
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119862
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119862
SCANS=4258
54.0341	11046.410156
55.0541	49610.070312
66.881897	13490.610352
72.080498	7400254.0
73.826698	13642.889648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119863
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119863
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119863
SCANS=4259
55.054001	45760.121094
72.080498	6793104.0
108.5681	11409.389648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119865
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119865
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119865
SCANS=4260
55.0541	26142.259766
72.080498	5691212.0
87.757202	13308.769531
175.719498	11694.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119867
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Valine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119867
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119867
SCANS=4261
55.054001	18488.210938
55.123199	8752.839844
56.689098	8272.910156
57.4981	9283.610352
60.3451	9344.209961
62.562801	8560.30957
68.332901	8322.05957
72.080498	3664041.0
127.977203	9429.19043
129.785202	9113.709961
130.884399	10170.719727
205.424393	9659.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119869
PEPMASS=130.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Pyroglutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119869
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119869
SCANS=4262
55.017799	481038.0
56.049198	18704360.0
56.0527	2810211.0
56.054401	674061.3125
58.108299	226949.40625
58.337101	222677.796875
84.043999	122512496.0
84.0504	11624000.0
84.0532	4317746.0
85.052498	247700.90625
92.728996	238283.09375
102.054604	748564.875
130.049606	34130640.0
130.061707	1740276.0
130.066605	1098275.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119871
PEPMASS=130.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Pyroglutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119871
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119871
SCANS=4263
52.134399	234327.296875
55.017799	309248.1875
56.049301	17585700.0
56.052799	2892226.0
56.293598	256078.90625
63.966202	235174.296875
84.043999	109446000.0
84.0504	10639010.0
84.0532	3882957.0
85.0383	234347.796875
102.054604	775813.125
130.049698	32838340.0
130.061798	1596634.0
130.066605	1164723.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119872
PEPMASS=130.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Pyroglutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119872
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119872
SCANS=4264
56.049301	17603180.0
56.052799	2637870.0
56.054401	679210.125
84.044098	112338704.0
84.050499	10240230.0
84.0532	3980848.0
87.948601	238232.796875
102.055	551411.875
122.314003	229748.90625
124.512901	230489.40625
130.049698	30449740.0
130.061798	1341556.0
130.066605	1058598.0
138.195099	241860.703125
183.910294	250681.09375
189.988007	216210.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119874
PEPMASS=130.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Pyroglutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119874
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119874
SCANS=4265
51.779499	197391.90625
55.017799	438071.90625
56.049301	18406350.0
56.052799	2841501.0
56.054501	679048.6875
57.796398	211064.296875
61.532398	204223.40625
79.235703	197660.0
84.044098	107657400.0
84.050499	10790310.0
84.053299	3856121.0
102.055	549694.0
123.671997	260489.90625
130.049698	28866000.0
130.061905	1390377.0
130.066696	1089489.0
173.500198	248755.59375
178.477402	213785.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119876
PEPMASS=130.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Pyroglutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119876
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119876
SCANS=4266
55.017601	345377.1875
56.049301	18968050.0
56.0527	2760218.0
61.111599	237424.296875
62.186699	239103.296875
84.043999	108714896.0
84.0504	10034130.0
84.0532	3892537.0
94.968803	262572.1875
102.055099	430784.1875
111.490303	251406.90625
130.049606	28648960.0
130.061798	1319210.0
130.066193	823562.3125
168.692001	300075.0
178.525497	304869.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119878
PEPMASS=130.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Pyroglutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119878
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119878
SCANS=4267
56.049301	53503.488281
56.0522	22402.769531
61.4618	24945.240234
72.056099	24311.580078
80.006699	25340.070312
84.043999	48895960.0
84.050301	5172431.0
84.0532	1679995.0
85.027901	1173623.0
85.034401	113522.203125
87.044197	32577.169922
95.012901	29414.710938
102.054497	3687455.0
102.063004	292917.3125
102.066498	118115.296875
112.038902	164821.203125
130.0495	348082.09375
130.061096	53855.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119879
PEPMASS=130.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Pyroglutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119879
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119879
SCANS=4268
58.984901	27016.890625
72.822601	25343.939453
78.806	27517.710938
84.043999	37270280.0
84.0504	3862060.0
84.053299	1288845.0
85.028	839261.125
85.034401	91207.796875
95.013	36219.058594
102.054604	2830509.0
102.063103	214295.09375
102.066498	100825.203125
102.711998	26921.320312
112.039001	140378.90625
113.721001	26438.029297
159.759506	26914.779297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119881
PEPMASS=130.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Pyroglutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119881
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119881
SCANS=4269
56.0495	18964.279297
64.1614	13362.089844
76.916298	10767.179688
84.043999	10638590.0
84.0504	1092078.0
84.0532	397654.59375
85.028	219216.40625
102.054497	758214.625
102.063004	62404.628906
107.556	11681.959961
112.039497	29647.330078
130.0495	19720.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119883
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Pyroglutamic acid - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119883
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119883
SCANS=4270
52.642899	3570.98999
54.4417	4171.290039
56.046799	3629.47998
56.049301	60520.140625
64.927002	111215.203125
84.044098	371364.1875
101.070602	6425.109863
102.055199	5759.330078
105.9534	21944.089844
112.854599	4117.759766
123.964104	68833.757812
130.049606	121620.703125
146.980392	6367.379883
147.075806	5908.299805
176.550995	3962.699951
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119885
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Pyroglutamic acid - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119885
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119885
SCANS=4271
52.8312	3158.300049
55.627399	3566.530029
56.0467	4341.970215
56.049301	60785.25
58.3946	3580.909912
64.927002	111504.703125
65.1791	3375.550049
84.044098	367744.6875
85.028099	8094.950195
86.6576	3535.879883
101.070602	8891.009766
102.054802	6969.959961
103.640602	3350.159912
105.953598	15306.490234
112.923203	4247.439941
114.576302	3749.399902
123.964104	64410.019531
130.049606	127469.703125
146.980499	6241.410156
147.076294	6607.299805
148.498703	3712.040039
165.862595	3372.72998
205.953796	4174.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119886
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Pyroglutamic acid - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119886
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119886
SCANS=4272
53.426498	3347.080078
56.046799	3163.52002
56.049301	50382.480469
59.294701	3291.550049
64.927002	111663.898438
84.044098	268319.09375
85.028297	4334.470215
97.752502	3742.820068
101.0709	8596.889648
102.054901	5998.319824
102.408798	4196.569824
104.332199	4033.879883
105.953903	9632.849609
123.954803	5031.02002
123.964104	70012.71875
127.313698	3820.300049
130.049606	89646.4375
146.980301	8170.310059
147.075607	5447.080078
173.499496	4566.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119888
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Pyroglutamic acid - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119888
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119888
SCANS=4273
56.049301	39355.328125
56.202202	3580.360107
63.768902	3747.959961
64.2033	3467.139893
64.927002	109433.296875
84.044098	254655.40625
84.852097	3456.830078
85.028297	3458.820068
101.070602	6633.660156
102.054703	5311.870117
105.9534	21562.509766
111.8032	3564.689941
123.964203	69086.03125
130.049606	101543.898438
133.9599	4121.649902
144.372192	3636.27002
147.076706	6970.350098
147.090805	4915.279785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119890
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Pyroglutamic acid - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119890
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119890
SCANS=4274
52.523499	3957.51001
56.049301	34647.230469
64.926903	112023.5
84.043999	227098.09375
101.070503	6116.120117
102.054802	4176.950195
105.953499	14098.259766
123.963997	69804.429688
130.039597	5510.25
130.0495	72775.25
146.979797	7351.870117
147.077103	4607.220215
147.091293	4260.27002
152.236496	3371.850098
173.499496	5128.350098
189.238602	3485.719971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119891
PEPMASS=147.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119891
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119891
SCANS=4275
53.002102	62878.621094
54.034199	18453.890625
55.017799	136979.703125
55.041801	15581.759766
56.046001	440819.0
56.0494	13228900.0
56.052898	2199101.0
56.0546	548900.375
56.076401	21006.289062
57.033401	137364.703125
57.036999	25916.900391
66.034103	19325.669922
67.0177	16183.0
68.049301	44845.089844
69.033501	68907.8125
70.028702	27110.199219
71.012398	20198.580078
74.023499	341780.0
74.028801	38237.140625
74.059898	48438.808594
74.064598	16398.140625
83.0606	47376.601562
84.044197	80802080.0
84.050499	8185708.0
84.053398	3069349.0
84.093903	87888.617188
85.028099	1512399.0
85.0345	131005.601562
85.037399	55643.601562
85.053101	24552.5
87.044502	28218.589844
95.012802	158970.296875
101.0709	2882389.0
101.079201	214175.296875
101.082603	103194.296875
102.054901	1692324.0
102.063301	131209.296875
102.066902	58794.109375
112.0392	74387.859375
113.023102	41505.648438
129.067902	22560.759766
130.049896	39401608.0
130.062103	2146722.0
130.066803	1408748.0
147.076508	4183090.0
147.090805	187213.5
147.096695	145159.796875
170.097504	27692.269531
202.079498	397.929993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119893
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119893
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119893
SCANS=4276
55.692501	625673.375
56.049301	53815480.0
56.052799	8423928.0
60.425598	596196.8125
61.877399	642856.125
78.904999	678415.1875
84.043999	362024288.0
84.050499	32918560.0
84.0532	12641340.0
85.028198	5400065.0
87.103798	634105.3125
90.704498	798785.6875
94.396004	697428.1875
95.549797	753656.8125
98.636597	591050.875
101.070702	17792690.0
102.054604	9224828.0
111.132103	757228.5
130.049606	231393792.0
130.061798	10434000.0
130.066498	7858335.0
147.076096	28787550.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119895
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119895
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119895
SCANS=4277
56.049301	47071580.0
56.052799	7609226.0
57.0336	1068478.0
66.327003	917394.1875
66.5737	986933.125
70.758499	1022727.0
74.024002	1174096.0
84.044098	287337888.0
84.050499	28547470.0
84.053299	9790627.0
85.028099	4276220.0
101.070602	13112830.0
101.939697	828555.125
102.054604	5421175.0
130.049698	211794400.0
130.061798	10511970.0
130.066605	7324694.0
141.0504	1008399.0
147.076294	24685040.0
148.061203	1135233.0
173.495407	1899099.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119896
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119896
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119896
SCANS=4278
56.049198	33007330.0
56.0527	4988070.0
57.1553	665254.875
64.227997	686047.8125
84.043999	197778096.0
84.0504	18247440.0
84.0532	7043902.0
85.027901	2734536.0
101.070503	9970266.0
102.054604	4682489.0
130.049606	144871904.0
130.061707	6943934.0
130.066498	5098083.0
139.647095	702875.125
147.076004	16179580.0
168.061996	679062.6875
173.495499	1150284.0
202.985504	736007.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119898
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119898
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119898
SCANS=4279
56.049301	13762050.0
56.052799	2114525.0
74.376999	515617.3125
84.044098	95756312.0
84.050499	9147921.0
84.053299	3836955.0
85.028099	1751505.0
85.033096	509966.90625
97.553101	455554.59375
101.070602	4458439.0
102.054604	2040781.0
116.588898	473786.90625
130.049698	68016016.0
130.061798	3364439.0
130.066696	2281516.0
147.076202	7881840.0
173.495499	609827.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119900
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119900
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119900
SCANS=4280
53.536301	123547.296875
55.017799	132994.203125
56.0494	15915940.0
57.033401	201414.703125
74.023399	313169.59375
76.0933	104612.703125
76.709396	96225.5625
84.044197	86905472.0
85.028198	1397419.0
85.903702	110686.0
92.662804	96453.15625
95.012299	158394.09375
101.063599	151311.703125
101.070702	2497165.0
102.054802	1775863.0
130.049805	30702680.0
147.076294	1809422.0
153.316895	107375.296875
155.126907	100582.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119902
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119902
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119902
SCANS=4281
56.049301	17940460.0
57.033298	183016.59375
67.8069	187853.5
74.023598	280803.5
84.043999	98930896.0
85.028099	1439418.0
95.012398	201409.90625
101.070602	2447062.0
102.054703	1903757.0
130.049606	31239510.0
138.826706	200099.703125
147.076096	1630768.0
147.160706	172063.5
171.075699	200187.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119904
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119904
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119904
SCANS=4282
56.049198	12784880.0
58.186501	177286.5
70.466202	176755.796875
74.0233	232711.796875
75.241096	169181.203125
78.686699	160405.5
83.835701	174611.59375
84.043999	76329504.0
85.028	1353353.0
87.018898	171809.796875
97.1157	165308.296875
101.070602	2312384.0
102.054604	1606941.0
110.419098	174474.0
130.0495	26916210.0
147.076004	1688573.0
194.763	194126.5
207.611603	223795.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119905
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119905
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119905
SCANS=4283
55.3895	130381.5
56.049301	9566831.0
57.197399	137545.296875
74.0233	278950.3125
74.078102	145823.796875
84.044197	54202840.0
85.028099	833987.3125
101.070801	1214981.0
102.054802	1036490.0
130.049698	17540390.0
132.037506	170537.0
135.764801	146585.296875
139.053101	163586.90625
147.076401	796909.5
174.3918	145698.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119907
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119907
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119907
SCANS=4284
56.049301	4406873.0
56.393398	114245.296875
79.314499	97710.523438
80.479103	108716.101562
84.044098	25922900.0
85.028099	403442.8125
101.070602	722597.375
102.054604	561248.5
117.827202	99677.59375
122.031799	107703.0
130.049606	8751927.0
147.075897	397168.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119909
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119909
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119909
SCANS=4285
58.9118	37959.769531
64.605301	41337.960938
78.473801	40328.800781
84.044197	1436003.0
85.052597	51530.53125
93.390198	44309.808594
101.070702	2720415.0
102.054497	52912.03125
129.066193	135039.703125
129.636795	80631.640625
129.646194	95336.132812
130.049606	105999696.0
130.455994	63797.980469
146.135406	42528.589844
148.060593	96403.960938
150.549393	48019.898438
159.133408	44203.460938
171.076096	405083.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119910
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119910
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119910
SCANS=4286
56.639198	172274.09375
84.044197	1787754.0
87.071899	161499.0
101.070702	3927491.0
104.668602	152480.59375
117.6325	147913.0
129.637299	201043.296875
129.647003	210500.90625
130.049606	152989600.0
130.453903	192565.40625
130.463699	232006.40625
142.177704	161363.0
148.059799	165418.796875
162.825699	173301.0
171.076202	641842.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119912
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119912
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119912
SCANS=4287
58.8302	169420.296875
63.614498	188211.703125
66.169701	186418.796875
75.208298	167983.296875
84.043999	783991.625
84.049202	192789.796875
88.291901	179810.90625
101.070602	1334035.0
130.0495	62563080.0
142.905304	187973.296875
163.572205	179796.203125
171.076706	268501.3125
171.103806	163004.296875
188.418793	176638.40625
207.770706	183787.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119914
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119914
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119914
SCANS=4288
58.596298	82093.15625
65.3106	91995.132812
69.060204	82929.828125
84.044296	228182.90625
84.462502	84165.140625
84.753304	80548.382812
101.070801	470384.40625
129.854294	137312.59375
130.049805	19659900.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119916
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119916
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119916
SCANS=4289
73.436096	25194.929688
75.067101	25548.609375
75.0783	21700.289062
84.044098	74977.617188
87.339699	19078.740234
101.070702	167595.40625
123.964203	46238.449219
130.049606	6703837.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119917
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119917
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119917
SCANS=4290
53.812599	635347.8125
61.972401	680692.125
62.041302	646058.3125
84.044296	3296319.0
91.058601	724206.625
96.255402	614746.0
97.598602	634314.375
101.070602	10988860.0
105.197304	677292.625
129.066696	885832.125
130.049606	534080288.0
130.0616	29724210.0
130.066605	18884260.0
148.060898	1449102.0
162.617096	704908.5
173.495499	1459362.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119919
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119919
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119919
SCANS=4291
52.185398	734777.625
56.915199	829050.3125
84.044601	2069464.0
101.070602	5540705.0
106.662498	880332.8125
120.847603	775041.8125
130.049698	279717696.0
130.061798	16084280.0
130.066696	9453192.0
161.554993	810795.8125
195.940704	777434.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119921
PEPMASS=147.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-glutamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119921
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119921
SCANS=4292
63.802799	330158.8125
70.384598	347259.59375
73.333801	317297.1875
78.9422	341893.3125
99.311401	346182.3125
101.070602	1166975.0
126.8116	338894.5
130.049698	59289152.0
130.061798	3187092.0
130.066803	2256282.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119923
PEPMASS=180.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119923
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119923
SCANS=4293
53.0392	247364.40625
53.042301	39004.671875
54.0345	64594.03125
55.018501	331140.8125
55.0219	48947.621094
55.054901	155145.0
55.058102	21272.419922
56.050098	1451532.0
56.0536	221883.296875
56.055302	59356.199219
57.0341	468388.40625
57.037701	70998.773438
57.057999	24128.900391
58.0294	233591.09375
58.033001	33971.511719
58.0658	101350.5
58.069302	13212.94043
59.037498	16100.330078
60.041302	180831.796875
60.044998	5190975.0
60.048901	739169.3125
60.050701	211188.5
61.024899	21002.0
61.029099	701600.8125
61.033001	95716.242188
61.034698	26229.650391
68.050201	693978.125
68.054802	83827.867188
68.056999	30195.070312
69.034302	1244519.0
69.039001	147003.296875
69.0411	46750.839844
69.057999	27768.289062
70.029503	138379.703125
70.034203	12475.820312
70.065903	1004322.0
70.070801	117532.5
70.072899	37135.230469
71.013496	31265.609375
71.050003	61798.921875
72.040199	278587.40625
72.045197	8584882.0
72.050201	1018045.0
72.052498	311951.6875
73.029198	247366.40625
73.034203	25705.240234
74.060799	49614.851562
75.045097	20090.970703
76.040703	12966.200195
80.0504	503867.09375
80.056297	49383.21875
81.034401	350537.0
81.040298	34110.179688
82.0298	46110.019531
82.066101	23058.169922
83.013702	40331.859375
83.038002	17950.429688
83.042999	8115.430176
83.050301	19916.390625
84.045403	6118778.0
84.051697	595077.6875
84.054604	223503.0
85.029404	2595732.0
85.035797	243867.59375
85.038597	96428.289062
85.053101	74849.828125
86.060997	388011.1875
86.067703	35712.191406
87.045197	21897.509766
88.040298	41691.890625
88.0774	8267.490234
90.056	186970.59375
90.062798	12849.230469
91.0401	22023.039062
96.045601	1164546.0
96.053299	93902.296875
96.056702	45064.289062
97.029602	831752.875
97.037498	64036.28125
97.053398	86164.289062
98.025299	13528.110352
98.061203	1524472.0
98.069099	112931.796875
98.072601	54275.75
99.045197	136519.09375
100.040497	57577.648438
101.024597	53218.980469
102.056198	414408.8125
102.064697	30563.490234
103.040199	129173.898438
108.045799	241989.703125
108.054802	14643.009766
109.0298	160185.796875
114.056503	965270.375
114.066498	57294.410156
114.070396	32070.660156
115.040398	169568.5
116.072098	134426.296875
126.056602	1726326.0
126.0681	90987.421875
126.072899	58628.109375
127.040703	652259.375
127.0522	33326.148438
127.057503	14503.179688
132.067307	84818.34375
144.067505	3322007.0
144.081406	142255.5
144.087097	110722.601562
145.051498	227900.203125
146.220703	16869.099609
162.0784	12099950.0
162.095001	476482.09375
162.102097	370976.90625
170.100601	9661.0
180.089203	736598.6875
180.108398	27473.539062
194.963196	9280.129883
202.072601	2418.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119924
PEPMASS=180.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119924
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119924
SCANS=4294
53.002499	13241.349609
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162.100601	329984.09375
170.098007	13780.660156
180.087402	632488.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119926
PEPMASS=180.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119926
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119926
SCANS=4295
53.038399	169335.203125
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55.0177	229564.296875
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162.099899	257781.59375
180.086594	496079.90625
180.114899	18270.619141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119928
PEPMASS=180.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119928
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119928
SCANS=4296
53.038399	73916.671875
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102.054497	130806.601562
103.038696	33756.578125
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114.054703	273057.3125
114.064201	13202.040039
115.038498	50737.238281
116.070099	40145.179688
118.972702	8485.410156
126.054604	566468.625
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127.038597	183613.5
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144.065201	1129187.0
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144.084595	34824.601562
145.049194	97737.382812
146.199905	12840.280273
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162.075897	4223773.0
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162.099792	127112.796875
163.148804	9258.410156
180.086395	279508.6875
199.439896	8918.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119930
PEPMASS=180.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119930
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119930
SCANS=4297
53.0383	53703.160156
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102.054497	99994.273438
103.0392	19856.650391
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109.028	33422.210938
114.054604	189684.59375
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115.038498	38691.480469
116.042397	22257.429688
116.070396	29126.179688
121.101501	9516.080078
126.026497	10825.509766
126.054604	381734.59375
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127.038597	148383.703125
132.065002	28391.789062
134.052505	34846.050781
144.065201	790489.5
144.078903	34629.179688
145.049301	64290.820312
146.218796	14787.860352
162.075806	2834540.0
162.092499	105468.898438
162.099701	82491.640625
163.1483	11704.320312
180.086395	173092.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119932
PEPMASS=180.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119932
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119932
SCANS=4298
53.013199	19015.349609
53.0382	283388.59375
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116.07	72661.820312
125.732697	7276.080078
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144.064896	1994109.0
145.048996	105320.398438
160.776306	8120.459961
162.0755	4934874.0
163.146896	12138.719727
173.497894	11005.740234
180.086105	85932.609375
202.076797	785.679993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119934
PEPMASS=180.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119934
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119934
SCANS=4299
53.013302	18250.839844
53.0383	271485.09375
54.033501	86860.617188
55.017601	399417.0
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58.0285	203356.703125
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60.044102	5521952.0
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68.049103	744687.625
68.996597	8511.040039
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70.064796	874175.875
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116.063599	8332.230469
116.070198	93923.257812
126.054703	1137281.0
127.038696	416893.1875
132.065201	46971.5
144.065308	1675222.0
145.049301	98304.476562
162.075897	4210434.0
163.147598	19231.199219
173.514404	10333.219727
180.086594	88391.617188
195.386505	9838.80957
195.572098	9149.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119936
PEPMASS=180.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119936
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119936
SCANS=4300
53.012901	15369.490234
53.038101	299995.3125
54.033298	66782.71875
55.0173	388421.09375
55.053699	192871.0
56.048901	1467877.0
57.032902	464379.0
57.056801	22666.830078
58.028198	225378.703125
58.064602	110739.796875
60.0438	4804916.0
61.027802	543178.3125
68.048798	740479.5
69.032799	1191554.0
69.037201	34533.53125
69.056503	28437.689453
70.0242	10975.469727
70.028	146482.296875
70.0644	991496.875
71.012199	34847.550781
71.0485	55705.929688
71.877403	9908.860352
72.043701	7062343.0
73.027702	207607.296875
74.059402	42877.390625
75.043602	9963.040039
80.048698	473164.1875
81.032799	295222.3125
82.027901	31965.580078
82.064796	12747.610352
83.0121	42821.78125
83.036102	14328.540039
83.048203	13464.950195
83.834297	12428.230469
84.043602	4841134.0
85.027603	1941028.0
85.0513	40212.378906
86.059303	286227.59375
87.043297	23836.849609
88.038597	30088.390625
90.0541	139883.59375
91.038498	19360.369141
96.043503	871748.6875
97.027603	631037.625
97.051399	68357.007812
98.059196	1224749.0
99.043198	113657.898438
100.038597	40603.578125
101.0224	37892.949219
102.054199	254660.0
103.038101	58024.691406
107.085999	9247.230469
108.043602	209657.40625
109.027603	125019.101562
114.054001	645049.625
115.038101	95163.039062
116.069603	80435.148438
119.458	8868.919922
126.0541	1066494.0
127.038101	331742.90625
132.064804	42797.378906
144.064606	1473043.0
145.048599	72432.390625
147.370895	8176.299805
162.075195	3505169.0
163.147202	20201.529297
173.499695	12044.070312
175.507904	9439.929688
175.991592	7960.970215
176.109604	8707.69043
180.085693	111862.796875
202.076599	828.190002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119937
PEPMASS=180.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119937
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119937
SCANS=4301
53.0383	311611.40625
54.033501	56192.988281
55.017502	345098.09375
55.053902	185933.59375
56.049099	1232477.0
57.0331	453671.09375
57.0569	16666.550781
58.0284	213578.703125
58.0648	110063.101562
59.036301	11614.379883
60.043999	4004638.0
61.028	609032.1875
68.049004	701171.0
69.032997	1148247.0
69.056801	38632.101562
70.028297	154269.5
70.064697	1103348.0
71.012299	36695.371094
71.048698	51610.089844
72.0439	5814977.0
73.028	209671.09375
74.059601	40945.800781
74.286301	8613.69043
75.043999	9760.349609
80.049004	485910.40625
81.032997	336444.0
82.028198	32661.529297
82.064598	19908.310547
83.012199	33999.460938
83.036499	17699.0
83.049004	16851.869141
84.0439	5298571.0
85.027901	1779204.0
85.037399	22633.109375
85.040001	18052.759766
85.051804	34790.550781
86.054298	12959.629883
86.059502	241467.203125
87.043602	19940.970703
88.038803	30180.919922
90.054604	105109.796875
91.0382	11660.55957
96.0438	862008.8125
97.027901	648275.125
97.051697	78351.21875
98.059502	1367942.0
99.043503	101099.398438
100.038803	32458.289062
101.022903	32454.189453
102.054497	209988.0
103.038498	80403.273438
107.0849	16901.119141
108.043999	199309.40625
109.027901	137985.09375
114.054398	690699.1875
115.038498	86509.5625
116.070099	81882.90625
126.054497	1013290.0
127.038498	315323.6875
129.542496	8064.379883
132.064804	40576.210938
144.065094	1303961.0
145.048996	48491.859375
162.075699	2998860.0
163.147995	12780.820312
180.086197	134880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119939
PEPMASS=180.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119939
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119939
SCANS=4302
53.0383	403059.3125
55.017502	461012.59375
55.053902	270934.09375
56.0466	126038.601562
56.049198	1601677.0
57.033298	652516.5
58.0285	262627.0
58.064899	179077.703125
60.044102	5354619.0
61.028099	869433.3125
68.049103	1062601.0
69.033096	1791068.0
70.028603	208584.203125
70.064796	1867904.0
71.048798	106827.703125
72.043999	7389895.0
73.028	275617.8125
80.049103	850030.375
81.033096	548254.0
84.043999	8137311.0
85.028	2354243.0
86.0597	327661.8125
96.043999	1302736.0
97.028	790483.625
97.052399	133704.0
98.059601	2142407.0
99.043297	140089.09375
102.054497	262663.5
103.038696	137359.703125
108.0438	351606.3125
109.028297	166786.90625
114.054604	1154503.0
126.054703	1484726.0
127.038597	418993.8125
144.065201	1769735.0
145.0504	111990.898438
162.076004	4373997.0
173.516998	95687.21875
180.086105	183633.203125
184.154602	99555.40625
200.170105	95294.367188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119941
PEPMASS=180.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucosamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119941
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119941
SCANS=4303
60.044601	181790.0
62.915901	7406.830078
70.706299	7856.370117
72.0448	156103.5
72.048798	11035.019531
84.044701	314840.8125
85.028603	55057.328125
96.044601	65458.261719
98.060204	24373.980469
102.055397	23602.789062
114.054901	17198.189453
116.070702	9871.719727
126.055199	166152.296875
127.039101	49137.269531
144.065796	763769.3125
145.049805	62982.140625
161.784103	10924.049805
161.792999	9361.330078
162.076202	27997710.0
162.376907	27698.179688
162.638702	10925.009766
162.652893	12774.290039
163.080002	15513.830078
163.148102	31379.759766
180.0867	284020.1875
203.104401	15825.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119943
PEPMASS=180.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucosamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119943
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119943
SCANS=4304
52.553699	9162.599609
60.043999	217077.59375
68.751503	9093.129883
72.044098	164205.296875
84.043999	702930.125
85.027901	59821.691406
96.043999	67966.007812
97.028297	15121.080078
98.059502	51900.230469
99.0429	10879.509766
102.054703	33058.191406
114.054298	23221.25
116.069603	14996.950195
126.054604	254343.09375
127.038498	73396.023438
144.065201	962045.3125
145.049393	67681.703125
161.500702	24594.349609
161.516907	20769.0
161.794601	31234.949219
161.811996	25499.710938
162.075699	30341010.0
162.332794	12070.830078
162.348007	16116.820312
162.368698	21071.730469
162.637604	17652.550781
162.653702	18601.310547
163.147598	35717.0
180.086395	248670.09375
203.102905	21021.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119945
PEPMASS=180.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucosamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119945
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119945
SCANS=4305
60.044399	153852.796875
64.029297	9378.209961
64.844299	8750.950195
72.044403	126293.703125
80.049599	15620.669922
84.044296	1256451.0
85.028503	71933.40625
96.044296	78166.148438
97.028198	29741.279297
98.060097	69066.1875
102.055099	27350.390625
108.044403	20684.160156
114.054901	40400.101562
116.070503	23693.509766
126.055	361045.90625
127.039101	55281.089844
144.065598	1045491.0
145.049805	62238.390625
161.5	21378.820312
161.516602	27566.099609
162.076096	27905240.0
162.379105	8218.530273
162.639206	27735.240234
162.655594	20490.099609
163.148407	23479.039062
164.840393	9019.360352
180.086807	132398.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119946
PEPMASS=180.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucosamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119946
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119946
SCANS=4306
60.044399	105838.703125
77.844803	100090.296875
84.044197	1143603.0
92.837097	121404.796875
101.364403	112463.0
109.057899	93192.34375
126.054802	272926.09375
144.065399	1042804.0
147.162506	114693.5
162.076004	37550392.0
200.482605	101150.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119948
PEPMASS=180.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucosamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119948
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119948
SCANS=4307
67.247299	66711.539062
84.0439	400280.59375
126.054703	113570.398438
144.065201	432459.0
162.075806	13108390.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119949
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119949
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119949
SCANS=4308
65.038597	563679.125
67.030197	395156.5
91.054001	89694528.0
91.061203	6869274.0
91.064102	3103606.0
94.065102	454820.3125
95.048897	19118020.0
95.056503	1279109.0
103.053902	1457136.0
105.044601	1345374.0
107.048798	5299592.0
109.064598	2986638.0
118.064903	3904715.0
119.048897	62050740.0
119.059601	3306430.0
119.063797	1898200.0
121.065002	888126.625
123.0438	36998288.0
123.054703	1993933.0
135.679794	391461.6875
136.075607	235137504.0
136.088501	9690941.0
136.093506	7785281.0
137.060196	646120.8125
147.044006	11204650.0
165.054703	40325112.0
165.078506	1198256.0
178.086304	56624632.0
178.113998	1405672.0
182.081299	55600088.0
182.109802	1475666.0
206.080902	1283249.0
224.091705	1508655.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119950
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119950
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119950
SCANS=4309
55.686501	785312.3125
57.402699	895960.3125
91.053802	96259648.0
91.060898	6986622.0
91.063904	3944358.0
95.048798	22004470.0
95.056	1875143.0
103.054001	1165923.0
105.044899	1468501.0
107.048798	5395387.0
108.080803	915686.5
109.064499	2543794.0
117.057602	952105.0
118.064499	3190622.0
119.048698	68192248.0
119.059402	3429636.0
119.063301	2436604.0
121.064201	1353792.0
123.043602	40858952.0
123.054497	2113731.0
136.075394	284860416.0
136.088196	11839550.0
136.093307	9773214.0
147.043701	14042590.0
163.969101	946604.875
165.054398	52139808.0
173.496201	4702243.0
178.085999	82302472.0
182.080902	77194592.0
206.080399	1737236.0
224.091202	3111291.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119951
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119951
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119951
SCANS=4310
56.8578	828931.625
65.038696	1294895.0
68.372704	873306.125
91.053902	79175616.0
91.060997	6483846.0
95.048798	17320110.0
95.563904	1193527.0
103.054398	1633831.0
105.044502	1102203.0
107.049004	4440004.0
109.064796	2078761.0
118.064598	3754531.0
119.048798	57596600.0
119.059402	3138703.0
123.043602	39071240.0
136.075394	252850000.0
136.088303	10979740.0
136.093399	8654953.0
147.043594	11307720.0
165.054398	42892180.0
173.4991	3196533.0
178.086105	62542168.0
182.080994	60625648.0
182.100006	2070167.0
187.496094	996034.375
224.090805	1501277.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119952
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119952
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119952
SCANS=4311
61.472698	689255.375
71.709999	658333.125
91.053902	58873040.0
91.061096	4924040.0
95.048798	12252840.0
95.056198	965563.3125
103.054497	1198064.0
105.044899	1052778.0
107.049004	2899370.0
109.065201	1642219.0
118.064796	3229888.0
119.048897	43646460.0
119.059502	2204625.0
123.043701	31874310.0
136.0755	186228000.0
136.088394	8445199.0
136.093506	5778552.0
147.043793	9943803.0
165.054596	28467020.0
173.497604	2840549.0
178.086197	42870888.0
182.0811	44020560.0
182.100494	1512811.0
206.082993	872135.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119953
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119953
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119953
SCANS=4312
91.054001	29724470.0
91.060997	2314291.0
95.048897	5848137.0
103.054604	582785.875
107.049004	1569290.0
109.064598	1510669.0
118.064903	1543736.0
119.048897	19663410.0
119.059196	1087112.0
123.0438	13065100.0
136.0755	89274736.0
136.088394	4344361.0
136.093704	2907410.0
147.0439	3942160.0
165.054596	14876360.0
173.497101	1237635.0
178.086197	23818100.0
182.081207	23323370.0
219.403198	573689.375
224.091904	654253.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119954
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119954
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119954
SCANS=4313
77.039101	16606.179688
91.054802	33841.988281
95.1931	8614.790039
107.049896	76375.15625
119.049301	14864.730469
119.072304	10444.990234
120.057602	26159.0
123.044601	22637.759766
135.069	12451.849609
136.075195	5793497.0
136.088104	289144.1875
136.093307	198828.90625
164.070206	152904.796875
165.054199	543722.125
165.070602	18485.589844
178.085693	40305640.0
178.104996	1434519.0
178.113205	1111030.0
179.089493	24582.210938
182.080597	22431830.0
182.100296	789054.625
182.108597	585129.8125
188.070099	47266.949219
206.080795	9312493.0
206.115097	231203.59375
207.083405	12602.450195
224.091293	7508332.0
224.130798	186443.0
225.094894	63716.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119955
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119955
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119955
SCANS=4314
58.259201	706294.375
74.180901	620928.625
80.627403	614897.375
94.975601	698683.125
125.865097	663667.625
136.075607	24298800.0
136.088196	946255.125
164.070908	874308.875
165.054901	1331443.0
173.499496	1949590.0
178.086197	259171904.0
178.105194	9335216.0
178.113205	6963304.0
182.081207	168703008.0
182.100693	6020762.0
182.108994	4683774.0
206.081299	166056000.0
206.115295	4479409.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119956
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119956
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119956
SCANS=4315
56.537899	948107.625
59.5186	1134172.0
66.735603	1075061.0
68.2771	890108.375
73.673401	952913.6875
76.318497	1023347.0
77.988998	1282760.0
96.661201	1000596.0
125.591698	1148172.0
136.075699	16981450.0
173.476898	4847697.0
175.393295	985178.625
178.086395	173088096.0
178.105606	6247460.0
178.113098	5055352.0
182.081406	110772704.0
182.108795	2907997.0
204.815598	1053561.0
206.081497	109158000.0
206.116196	3603131.0
211.266602	1043320.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119957
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119957
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119957
SCANS=4316
61.801201	514348.5
98.354797	579390.1875
102.702499	571858.625
106.098396	597387.8125
136.075699	5139675.0
160.050797	544922.875
174.623093	533716.8125
177.262894	670807.8125
178.086395	52703900.0
178.105499	1995943.0
182.081299	31665980.0
182.100494	1195760.0
206.081406	32861260.0
206.104095	1324792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119958
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119958
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119958
SCANS=4317
65.038399	102691.5
73.576698	51414.878906
81.069298	69392.5625
88.1371	57925.179688
91.054001	8116994.0
95.048798	1664540.0
103.053902	116699.296875
107.048897	349209.5
109.064796	212046.0
118.064903	337505.6875
119.048897	4866087.0
123.0438	3004288.0
136.0755	15820110.0
147.0439	905990.3125
165.054596	2092479.0
173.517395	68843.742188
178.086197	1374728.0
182.081207	1559247.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119959
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119959
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119959
SCANS=4318
53.100201	42878.660156
63.377499	41078.898438
65.038498	53524.300781
66.055901	42437.738281
77.0383	68752.757812
91.053902	9134454.0
93.0578	51418.5
93.069603	73877.046875
95.048798	1956344.0
103.053902	144028.09375
105.0448	71264.34375
107.048897	523531.8125
108.080101	56893.421875
109.064598	273933.3125
118.064903	446450.0
119.048897	5640446.0
121.064499	100477.601562
123.0438	3763728.0
136.0755	22204330.0
147.0439	975844.8125
148.608505	44705.71875
165.054596	3368586.0
173.496597	90340.828125
175.003403	50982.359375
178.086197	2196854.0
182.0811	2416535.0
233.633804	43225.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119960
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119960
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119960
SCANS=4319
52.1451	54445.910156
56.091801	67237.75
59.125	60065.339844
65.038399	80849.09375
80.461197	67053.09375
91.054001	9413087.0
95.048897	1897089.0
97.123703	69588.09375
103.054298	146351.40625
105.044502	129327.898438
107.042603	53918.988281
107.049004	474409.6875
109.064499	244439.90625
118.064598	287530.90625
119.048897	5447021.0
121.065498	101997.703125
123.0439	3229898.0
136.075607	21363980.0
137.060104	92951.132812
147.044006	884554.0
165.054596	3333153.0
178.086105	2371068.0
182.0811	2696627.0
189.039703	60585.910156
191.341095	80711.953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119961
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119961
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119961
SCANS=4320
57.299301	44684.609375
60.891899	43043.578125
77.038002	43719.949219
91.053802	7782224.0
93.069099	43394.589844
94.916801	42063.53125
94.924797	46827.738281
95.048698	1668302.0
99.384697	49440.648438
103.053902	120938.5
105.044502	117153.5
107.048798	401584.40625
109.064499	231567.09375
110.758202	50417.699219
118.064598	348716.8125
119.048698	5135929.0
121.064301	61617.339844
123.043701	3147447.0
136.075302	19448060.0
137.058502	56247.238281
147.043594	827694.125
165.054306	2874130.0
178.085907	1726899.0
182.080795	1922579.0
209.143097	49165.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119962
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119962
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119962
SCANS=4321
57.1409	35596.550781
91.053703	6205439.0
95.042198	72780.007812
95.048599	1210658.0
103.053497	114316.296875
105.0438	77863.773438
107.048599	348052.8125
108.079697	47277.628906
109.064301	158292.0
118.064499	222504.59375
119.048599	4443865.0
120.1026	40120.539062
121.064499	60255.160156
123.043503	2991282.0
136.075195	15349450.0
137.059799	60262.410156
147.043594	800835.8125
165.054199	1799603.0
175.549698	41562.769531
178.085693	1010439.0
180.696793	46483.019531
182.080704	1121830.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119963
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119963
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119963
SCANS=4322
57.978699	63684.210938
70.853401	54751.679688
96.762001	53147.390625
106.565697	59138.671875
132.693207	55314.359375
136.075699	1628898.0
149.305603	58171.320312
165.053894	155177.40625
173.513	68179.273438
178.086197	13756040.0
182.080994	8917737.0
206.081207	8880264.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119964
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119964
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119964
SCANS=4323
62.9772	49471.839844
69.732399	49813.160156
84.468498	50650.421875
98.700897	54209.980469
113.4515	58914.960938
136.075699	1952829.0
148.576904	56376.390625
164.069901	63293.71875
165.054504	211924.796875
173.501602	78562.6875
178.086197	15426640.0
182.0811	9925077.0
192.728195	52257.789062
206.081299	8967967.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119965
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119965
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119965
SCANS=4324
61.447899	51676.179688
86.566498	52900.390625
136.075607	2035901.0
145.284195	50772.089844
165.054596	188596.796875
173.516296	92656.742188
176.013306	47556.769531
178.085999	15943630.0
179.089706	63304.789062
182.080994	10464740.0
206.0811	10166870.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119966
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119966
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119966
SCANS=4325
68.307602	65877.453125
112.833504	53390.039062
133.740005	56503.421875
136.075699	1621704.0
164.070496	74454.0
165.054596	136274.296875
178.086197	13383280.0
182.081207	8867567.0
206.081299	8884858.0
207.757095	56915.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119967
PEPMASS=224.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119967
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119967
SCANS=4326
59.848	32955.019531
60.341499	34876.78125
72.112999	34998.820312
136.075699	1596208.0
141.218399	41254.570312
165.054199	129417.101562
178.086105	12926600.0
179.088593	40427.980469
182.080994	8141136.0
206.0811	8248747.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119968
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119968
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119968
SCANS=4327
56.049301	1947846.0
58.994801	12958000.0
58.998501	1710237.0
73.010696	579218.6875
76.021301	78324784.0
76.026802	7723388.0
76.029198	2875147.0
76.038902	2915725.0
80.049103	1238681.0
83.0606	663910.1875
84.044098	41625128.0
84.050499	3507920.0
84.0532	1492994.0
86.9897	3592193.0
88.021202	1820234.0
98.005402	548243.8125
102.054703	1063251.0
114.037003	1769247.0
116.016296	22358550.0
116.0261	1154098.0
124.021599	618695.3125
124.961098	351687.1875
130.049698	13735480.0
130.0616	490477.3125
141.047897	971766.625
142.031906	12722570.0
144.011307	11821660.0
146.027802	688636.125
162.021896	38894912.0
162.0457	1124643.0
170.026794	3389902.0
173.498199	661820.125
179.048492	69126496.0
179.075897	2125109.0
180.051605	917280.625
187.053604	2124641.0
199.054306	438232.8125
205.064407	640040.0
215.048492	2635186.0
227.050003	386610.1875
233.059296	22533050.0
234.062698	481527.5
245.059494	4181691.0
290.081512	1358767.0
291.065094	2871813.0
308.091614	19224630.0
309.093597	733465.875
309.616791	328867.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119969
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119969
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119969
SCANS=4328
56.049198	1928007.0
58.994701	12875860.0
58.998402	1753307.0
60.961102	421931.40625
73.010399	539046.875
76.021202	80359848.0
76.026703	8486921.0
76.029198	3071265.0
76.038803	3136189.0
80.049301	1310649.0
84.043999	42567220.0
84.0504	4107761.0
84.053299	1444399.0
85.0289	619001.625
86.989502	4994758.0
88.021103	1663891.0
102.054497	1606937.0
111.652802	503717.3125
114.036697	1915251.0
116.016098	23550750.0
116.026001	1433668.0
124.021698	626646.375
127.050598	457369.5
130.049606	14432890.0
130.061401	560703.125
141.048096	888657.375
142.031799	13824090.0
144.011093	12691480.0
146.027206	708929.3125
162.021698	39990248.0
170.026794	3563050.0
173.476196	1207433.0
179.048203	66995060.0
179.067093	2512136.0
179.075302	1951713.0
180.050797	801800.3125
187.053101	2369537.0
199.053894	550583.6875
205.065094	706500.6875
215.048401	2715288.0
216.0327	819966.3125
233.059097	20893730.0
245.059006	4482719.0
273.053589	564169.375
290.081085	1878537.0
291.064789	3615390.0
308.091309	16945430.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119970
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119970
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119970
SCANS=4329
51.603001	452089.6875
56.049301	1887491.0
58.994801	12536290.0
58.998501	1847230.0
68.049698	461363.8125
73.010597	494520.90625
76.021202	69471296.0
76.026703	7053258.0
76.029198	2653296.0
76.038902	2260030.0
80.049301	1658829.0
83.060303	589456.875
84.043999	39577100.0
84.0504	3684144.0
84.053299	1316210.0
86.989502	4781604.0
88.0214	1292332.0
102.054497	1388126.0
114.036903	1892651.0
116.016197	20591390.0
116.026001	1249208.0
117.523399	453168.3125
130.049698	11386580.0
141.047897	764046.8125
142.031906	11349920.0
144.011093	8929092.0
148.661896	481520.0
162.021805	33866260.0
162.038193	1250478.0
170.0271	2835689.0
179.048294	57072580.0
179.0672	2257891.0
187.053604	1890772.0
188.294006	577258.625
215.048294	2102651.0
233.059204	18379040.0
245.058899	3412953.0
290.081512	1814576.0
291.065796	2637578.0
308.091614	14257670.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119971
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119971
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119971
SCANS=4330
56.0495	1154836.0
58.994801	10800400.0
58.9986	1545457.0
76.0159	2034350.0
76.021301	62162648.0
76.026802	6895434.0
76.029297	2501855.0
76.039001	1870880.0
80.0494	1313136.0
84.044098	33748968.0
84.050499	3568825.0
86.989601	4131316.0
88.021301	1948898.0
95.641098	467478.90625
95.965401	449282.0
102.054901	901455.8125
114.036903	1467082.0
116.016296	18452790.0
116.026199	941570.3125
116.030899	725691.1875
124.021797	519580.5
130.049698	11253260.0
131.121796	497651.5
141.048599	856197.1875
142.031998	11099580.0
144.011307	8629953.0
162.022003	30694130.0
162.037994	1125976.0
170.0271	2605442.0
179.048492	48417880.0
179.067505	1709565.0
179.076004	1407911.0
187.053894	1837428.0
215.047806	1939192.0
216.034607	577081.125
227.049805	492811.09375
233.059296	15288470.0
240.785995	536192.8125
245.059006	2489869.0
290.083405	1065834.0
291.065796	1866253.0
308.091614	13218430.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119972
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119972
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119972
SCANS=4331
56.0494	762537.0
57.105801	460733.40625
58.994801	6294731.0
58.998501	822411.1875
76.021202	32654490.0
76.026703	3249036.0
76.029198	1289791.0
76.039101	1244081.0
80.0494	798880.875
83.101097	397489.40625
83.6371	533970.1875
84.043999	18910930.0
84.050499	1763178.0
86.9897	1964793.0
88.021797	672605.625
97.7836	379831.1875
98.0056	413557.0
114.0373	717102.1875
116.016197	9645796.0
130.049698	6037804.0
130.061295	907307.8125
141.047607	554160.375
142.031906	5728689.0
144.011093	4722065.0
162.021896	18543980.0
170.026794	1298457.0
179.048294	35688620.0
179.075806	1078970.0
187.053299	1225074.0
188.295502	406696.59375
199.054092	498052.40625
215.049103	1347358.0
233.059204	10526340.0
245.059204	2619809.0
290.082214	848504.875
291.064789	1864951.0
308.058014	644894.125
308.091614	9109130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119973
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119973
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119973
SCANS=4332
116.016197	1547681.0
130.049805	187983.90625
144.0112	2799419.0
162.021896	24141720.0
162.038498	1053352.0
162.045105	655476.125
179.048294	78629696.0
179.067307	3072354.0
179.075897	2364413.0
180.052002	383894.8125
183.088806	180968.203125
215.048294	652416.1875
233.059204	14365400.0
234.0625	235160.90625
245.059296	895626.875
272.07019	723617.3125
290.050995	187439.90625
290.080994	3202893.0
291.065186	1226839.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119974
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119974
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119974
SCANS=4333
97.610802	164407.703125
105.931801	159763.203125
116.016296	1420284.0
144.011093	2652500.0
162.021805	21623030.0
162.038406	812308.125
162.045502	720263.875
179.048294	73236048.0
179.067307	2844567.0
179.075897	2268061.0
180.051804	322163.5
197.778595	194926.5
215.047897	571289.1875
233.059204	13582150.0
245.059204	867751.875
272.070099	563188.3125
290.081085	2445454.0
291.065887	1046588.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119975
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119975
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119975
SCANS=4334
81.1492	133853.796875
87.035896	150438.09375
116.016197	1298708.0
136.415695	170414.59375
144.0112	2219872.0
162.021805	20084390.0
162.0383	644545.125
162.045395	677464.0
167.0728	142862.5
179.048294	67222624.0
179.067307	2466981.0
179.076004	2142653.0
180.051895	326266.59375
215.048294	628553.8125
233.059204	12534020.0
244.020905	150618.203125
245.059204	792433.8125
272.070007	651553.625
290.051514	223558.703125
290.081085	2703259.0
291.065002	908109.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119976
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119976
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119976
SCANS=4335
116.016197	1851047.0
120.547699	232336.40625
130.051193	229981.59375
144.0112	2733957.0
162.021896	22914980.0
162.038406	884361.375
162.044998	604022.625
169.236099	198869.40625
179.048401	74781584.0
179.067398	2840708.0
179.075699	2144006.0
180.0513	536920.8125
212.007996	496895.0
215.048401	383003.59375
233.059296	14024350.0
233.086807	467039.09375
234.061996	190642.796875
245.059204	718729.8125
272.07019	747956.3125
290.051392	197546.796875
290.080902	3009782.0
291.065094	1134833.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119978
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119978
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119978
SCANS=4336
109.8703	162168.0
116.016197	1263535.0
128.2724	139548.5
130.050507	130573.296875
138.598999	118567.101562
142.7052	149948.0
144.0112	2349826.0
162.021896	16658270.0
162.038406	644492.8125
162.045593	550794.8125
179.048492	55453940.0
179.067398	2092282.0
179.076004	1718114.0
180.051407	371464.3125
212.008698	252653.59375
215.048798	364204.5
221.031998	205574.59375
233.059402	10068260.0
245.059296	572387.5
272.070496	555931.3125
290.080902	2370294.0
291.065308	726361.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119979
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119979
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119979
SCANS=4337
53.505901	93250.359375
56.049599	631462.5
58.286499	93080.039062
58.995098	4044537.0
59.989799	79271.15625
73.010498	136869.296875
76.021599	22070100.0
76.039299	722053.625
80.0495	405050.8125
84.044403	11512270.0
86.989899	943349.0
88.021599	503895.90625
94.3489	85567.796875
98.0056	124621.203125
100.0215	246388.40625
102.054901	248359.09375
112.749901	92011.8125
114.037201	467785.6875
116.016403	5307752.0
124.022003	92418.023438
130.049896	2724865.0
130.654297	79302.820312
133.157104	91007.140625
141.048004	257823.0
142.031998	2653700.0
144.011307	2413586.0
146.026703	118662.296875
162.022003	6851296.0
163.185394	95511.789062
170.027206	361585.8125
173.495407	103485.203125
179.048401	6276135.0
187.053406	251943.5
215.048599	176845.5
233.058594	1172269.0
242.975693	97504.351562
245.058701	218806.0
291.062195	135228.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119981
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119981
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119981
SCANS=4338
50.0019	91243.710938
54.236401	93862.429688
55.726101	98712.4375
56.0495	585631.3125
57.344299	92640.296875
58.994999	4404350.0
73.010597	164864.09375
74.943001	96257.382812
76.0215	23071140.0
76.039299	599651.625
80.049301	451689.1875
83.0606	211007.796875
84.044403	11539970.0
86.989998	1009861.0
87.864799	112439.398438
88.0214	452183.8125
98.005997	114055.898438
102.055199	242635.0
114.037102	354688.8125
116.016403	5584075.0
124.0215	149603.703125
130.050003	3211933.0
141.048004	225633.796875
142.032196	2707640.0
144.011398	2130271.0
146.027893	174756.5
152.313705	97096.28125
162.022095	9075810.0
170.026993	578087.1875
179.048599	9054378.0
187.053299	321206.0
215.048599	419304.0
233.059296	1840038.0
245.058899	328597.3125
291.063202	146683.796875
307.676514	105876.703125
308.09021	226663.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119983
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119983
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119983
SCANS=4339
53.6563	117931.703125
56.049301	487182.8125
58.158298	127593.203125
58.994701	3572364.0
68.590599	127277.0
72.491997	119216.0
76.021202	19718160.0
76.038902	556261.8125
80.049202	454903.40625
84.043999	9651079.0
85.027901	148065.203125
86.989601	787021.1875
88.021202	410672.0
92.730797	138240.09375
100.021202	137969.203125
102.054802	263983.6875
104.230301	145384.703125
114.036499	315311.90625
116.015999	4983175.0
116.024498	275250.0
130.049606	2526394.0
130.058395	185493.796875
141.048004	198129.203125
142.031693	2184491.0
144.010895	1871549.0
162.021606	5831312.0
170.026505	449243.8125
179.048096	5905669.0
179.064896	303356.1875
182.060593	125130.101562
187.052704	273010.09375
201.3871	138668.09375
215.048294	171955.5
233.058899	947690.125
245.058701	221980.40625
308.089905	143004.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119984
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119984
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119984
SCANS=4340
56.049099	488532.90625
58.994598	3061997.0
59.4604	85789.140625
76.021103	16209140.0
76.038696	467243.0
80.049004	338325.6875
83.060097	115908.101562
84.0439	7966135.0
86.989502	566094.125
88.021004	336440.5
100.021301	185720.0
102.054901	231491.40625
108.0448	120935.0
114.036598	227823.703125
116.015999	3976939.0
124.021103	124050.101562
130.0495	1831211.0
141.047302	119175.898438
142.031693	1788306.0
144.011002	1406236.0
146.026794	83085.046875
162.021698	5429802.0
170.026703	378133.8125
173.495895	97173.179688
179.048294	5625355.0
184.440506	82729.203125
187.053696	275642.8125
199.055603	129349.398438
215.047806	195729.203125
233.059402	914250.625
245.058594	108346.703125
308.089996	200268.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119986
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119986
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119986
SCANS=4341
50.992001	88074.929688
51.897999	88313.09375
55.5369	97793.648438
56.049301	144573.703125
58.994801	1541536.0
64.459	86554.78125
76.0214	6949200.0
76.039001	142574.5
80.0494	171861.90625
80.575897	97779.15625
84.044197	3715030.0
86.989899	286616.8125
88.0214	137661.40625
89.954803	102933.0
110.069298	94513.59375
111.4133	97101.398438
114.037201	121750.296875
116.016296	1701706.0
120.599899	92337.859375
128.773407	104950.601562
130.049896	792423.8125
142.031998	783231.875
144.0112	604002.875
160.752899	106012.101562
162.022003	2095154.0
162.035004	144260.5
170.0271	253425.90625
173.516403	233762.203125
179.048706	2295533.0
233.060593	338235.1875
245.058807	115468.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119988
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119988
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119988
SCANS=4342
84.045303	13464.30957
86.990402	13807.389648
88.022003	12330.55957
103.059799	13855.950195
116.016502	702129.3125
130.049896	100973.101562
144.011398	1073566.0
145.061096	16892.730469
146.026901	25339.509766
161.038406	23134.560547
162.022003	7339861.0
170.027802	12414.700195
179.048492	21335970.0
179.703201	13468.089844
179.718506	16558.820312
180.050797	29926.119141
205.063995	44027.269531
215.048599	222554.703125
216.032806	15336.730469
220.074493	31009.070312
233.059097	4733081.0
245.059097	315534.0
272.070007	208196.796875
290.080597	881492.5
291.064697	427909.09375
308.197815	14998.490234
309.095215	22105.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119990
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119990
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119990
SCANS=4343
84.4188	65610.242188
109.301201	70060.328125
115.581802	61237.269531
116.016403	1474701.0
124.580803	65087.121094
130.049805	311245.5
139.627396	63154.671875
144.011307	2211777.0
161.037704	60626.339844
162.021896	18425950.0
173.496597	84902.0625
179.048401	62768688.0
180.052094	100736.398438
205.063995	86788.976562
215.048599	415503.8125
220.073502	104424.796875
233.059006	12240150.0
245.058899	702735.125
272.070404	564559.6875
290.080505	2483811.0
291.064392	1002339.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119991
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119991
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119991
SCANS=4344
99.1325	120640.898438
100.569199	117224.296875
115.855904	127432.0
116.016502	608948.375
130.049393	175639.5
140.360397	128675.398438
144.0112	1144292.0
162.021896	9963859.0
173.495605	137823.203125
178.731094	154743.59375
179.048401	35490300.0
179.374496	198102.40625
215.049301	223305.5
233.059097	6264903.0
235.915802	123603.5
245.059204	343891.59375
263.103699	123859.398438
272.069702	341727.0
290.080414	1562110.0
291.064514	587007.3125
312.127808	135760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119993
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119993
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119993
SCANS=4345
90.2033	88119.039062
107.511101	93989.398438
116.015999	237150.703125
132.5522	106137.5
143.951294	95552.726562
144.011307	325731.09375
162.021698	3054890.0
179.048401	10797390.0
233.059006	1887315.0
290.081207	401788.0
291.065186	116458.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119994
PEPMASS=308.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119994
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119994
SCANS=4346
92.986099	24873.480469
116.016098	59084.199219
142.063904	30458.929688
144.011398	109582.5
162.021805	1089645.0
178.733994	42938.320312
179.048492	3936977.0
179.355194	31932.009766
179.371902	33314.828125
189.869293	26946.039062
233.059204	713143.125
290.081512	137997.796875
291.064392	46753.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119996
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119996
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119996
SCANS=4347
53.013802	17270.199219
55.029202	25547.5
56.001202	7851.029785
69.033096	115794.898438
69.037804	14963.169922
82.0401	20568.429688
85.264	9443.679688
97.028	1967917.0
97.035896	147791.703125
97.039101	65015.359375
98.031197	26049.339844
107.034897	17594.490234
109.050499	175013.09375
110.0345	767188.375
110.044098	49060.03125
111.038399	16799.080078
128.045105	534031.8125
134.045807	101451.398438
135.0298	1358960.0
135.042603	53222.421875
135.047699	44618.421875
136.013794	39978.699219
136.034103	15704.950195
151.048096	15879.320312
152.056305	44098192.0
152.071793	1574794.0
152.078201	1257559.0
153.040298	3570249.0
153.058701	550104.875
154.024399	59174.71875
154.043106	44888.488281
167.055695	11833.480469
202.061493	261.570007
213.018204	12643.169922
345.308197	9876.450195
364.065704	381420.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119998
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119998
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006119998
SCANS=4348
53.013699	8552.700195
55.029099	21139.619141
58.0648	8309.639648
69.033096	99300.59375
69.037804	12097.259766
74.936401	8005.390137
82.040001	21424.210938
97.028099	1728355.0
97.035896	131972.59375
97.0392	63388.980469
98.032303	17827.460938
98.983704	12027.490234
107.0354	17925.679688
109.050499	165955.703125
110.034599	685246.8125
110.044098	45182.210938
128.045105	499041.1875
134.045898	101105.796875
135.029907	1088369.0
135.042603	43760.789062
135.047806	40266.308594
136.014099	30949.0
136.034607	16292.730469
151.048203	17491.699219
151.5112	18278.199219
152.056305	38986880.0
152.071899	1372124.0
152.078201	1172140.0
152.605804	13264.049805
153.040298	3243284.0
153.058395	439885.0
154.024307	49558.039062
154.042801	38417.988281
173.475494	17371.339844
213.018494	14292.469727
248.077698	14926.759766
321.140015	12091.639648
347.051514	9967.820312
364.065704	309423.5
365.070099	10149.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120000
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120000
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120000
SCANS=4349
53.0023	10237.049805
53.013802	7468.850098
54.021702	12257.30957
55.029202	20602.619141
69.033096	73734.117188
80.024597	12931.410156
97.028099	1347195.0
97.035896	107066.296875
97.0392	48418.339844
98.031197	9994.040039
98.983597	9501.80957
109.050598	142102.90625
110.034599	558042.3125
110.044098	32560.349609
112.546303	10688.830078
128.045105	415795.09375
134.045898	77439.4375
135.029907	940450.3125
135.042603	39932.621094
135.047897	34124.570312
136.013794	26363.939453
151.048706	14020.75
152.056396	32107950.0
152.071899	1224853.0
152.078094	943573.3125
152.173096	43195.109375
153.040298	2690545.0
153.058807	391629.3125
154.024506	37198.011719
154.043198	40156.960938
235.992401	8416.240234
309.779785	9175.009766
346.036407	29591.509766
364.065704	261860.90625
365.074188	11933.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120001
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120001
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120001
SCANS=4350
55.029099	9795.200195
69.033203	39928.5
82.040199	8949.959961
83.094398	7812.620117
83.205902	8905.730469
86.942398	8679.400391
97.028	778674.3125
97.035896	62401.980469
97.0392	27315.210938
109.050499	83467.5
110.034599	326710.90625
110.044197	21902.650391
128.045105	221843.09375
134.0457	55660.640625
135.029907	489067.90625
135.042297	20261.320312
136.014297	11106.629883
145.029205	10396.740234
152.056305	20060170.0
152.071793	793245.3125
152.078003	584467.3125
153.040298	1629461.0
153.059097	249095.203125
153.0728	21493.5
153.075394	19385.140625
154.024704	31313.480469
154.044098	18568.070312
154.908096	8100.810059
173.495804	18839.460938
199.037994	18195.220703
213.018707	11621.349609
260.982208	8957.969727
346.038391	50541.828125
364.064911	161984.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120003
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120003
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120003
SCANS=4351
51.5327	7159.560059
69.033096	38650.238281
79.146599	8018.299805
82.040001	11584.919922
97.028099	560608.6875
97.036003	45253.078125
109.050499	57181.710938
110.034599	229194.5
110.043701	12757.400391
111.801804	8282.0
128.045197	177772.40625
134.0457	24093.589844
135.029907	341372.8125
135.042297	19057.289062
136.014404	13133.830078
145.029297	8674.650391
152.056396	13611100.0
152.071793	504043.6875
152.078003	393714.8125
153.040405	1206841.0
153.059097	179258.59375
153.072205	15194.910156
154.024506	20078.740234
154.044907	17445.779297
172.849792	8666.660156
173.476395	19189.859375
180.720703	8671.849609
191.332596	7553.350098
194.052094	8851.80957
209.024902	13207.269531
245.028397	11943.450195
260.983612	13009.160156
340.118591	7835.240234
346.038788	75002.882812
364.062592	105714.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120005
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120005
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120005
SCANS=4352
97.028702	5651.359863
109.050697	29513.490234
109.058197	7154.02002
110.034798	78660.203125
110.044098	14159.379883
128.045303	95922.242188
128.0569	10214.280273
134.046097	27240.259766
134.055893	7159.939941
135.029999	582013.375
135.042694	44825.96875
136.015305	12229.490234
151.048706	13499.299805
151.511902	16335.419922
152.056702	34053240.0
152.072006	2203094.0
152.078293	1204879.0
152.606003	13704.429688
153.040405	1414212.0
153.057205	223157.40625
153.072906	24950.880859
154.024796	25715.160156
154.042694	7980.27002
173.496796	13105.160156
221.081696	10998.75
221.127106	8955.900391
221.1362	11766.879883
248.078201	472005.59375
288.97879	12900.669922
318.631012	10414.929688
346.052887	18184.310547
365.069397	207984.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120007
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120007
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120007
SCANS=4353
96.6203	5135.140137
109.051102	16371.339844
110.034698	39221.421875
115.412498	5723.200195
128.045303	48457.800781
134.047104	17866.300781
135.029907	229284.796875
151.511597	7995.669922
152.056595	14983080.0
152.071899	1021653.0
152.078293	513298.8125
153.040497	676356.125
153.057495	117407.0
153.072998	12996.709961
154.026001	13382.360352
173.4767	17639.330078
187.456207	8197.400391
248.078201	209820.796875
288.97879	46311.851562
346.04071	13627.639648
350.065308	18898.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120008
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120008
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120008
SCANS=4354
52.977798	20077.960938
54.341499	17860.869141
69.032997	68901.148438
90.635803	20213.939453
96.078697	19987.779297
97.028	1083283.0
97.232002	23867.900391
109.050598	83928.75
110.034599	432445.1875
128.045197	223338.90625
134.046097	56888.109375
135.029907	730109.375
136.014008	21836.660156
149.690308	21192.550781
152.056503	18170770.0
153.040497	1385035.0
154.024002	32886.460938
163.633499	21135.939453
358.839508	19635.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120010
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120010
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120010
SCANS=4355
53.0728	25669.279297
55.226501	26077.289062
62.611599	21988.179688
68.391602	26359.029297
69.033203	56328.960938
97.028099	1251295.0
109.050499	122054.398438
110.034599	450442.1875
111.650398	28845.089844
128.045197	272358.8125
134.046204	48676.0
135.029999	768228.5
136.014099	40112.109375
151.535706	31551.679688
151.547501	24612.359375
152.056503	20841960.0
152.567398	31715.919922
152.579407	31759.759766
153.040497	1553299.0
154.025101	41306.800781
218.413498	28034.289062
269.982605	33021.320312
288.048889	25193.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120011
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120011
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120011
SCANS=4356
69.033203	70087.71875
97.028	1118580.0
101.178703	26893.109375
109.0504	117387.296875
110.028	38067.171875
110.0345	421309.1875
128.045105	274260.0
134.046005	49060.738281
135.018997	57654.25
135.0298	820345.625
152.056396	19870340.0
153.040405	1629470.0
173.518295	63214.550781
260.304504	32563.769531
353.957611	31582.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120013
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120013
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120013
SCANS=4357
69.033203	56168.839844
73.635696	29753.720703
78.367401	30148.599609
97.028	898193.8125
109.050697	89218.140625
110.034599	329445.09375
128.044998	185939.703125
134.045807	31739.359375
135.0298	533109.875
136.014099	33744.71875
152.056396	15870780.0
153.040497	1162160.0
154.0242	34817.410156
291.143402	30922.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120015
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120015
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120015
SCANS=4358
50.182999	21413.449219
56.368599	23464.240234
69.033096	41268.578125
97.021202	41487.300781
97.028	711796.375
109.050697	66483.179688
110.034599	277052.90625
127.716301	22623.529297
128.045105	155770.40625
134.045197	42771.960938
135.0298	477158.3125
152.056396	13052590.0
153.040405	1018638.0
154.023193	34461.75
173.498001	49552.710938
208.991806	25262.380859
235.258194	25401.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120016
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120016
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120016
SCANS=4359
109.051201	9619.070312
110.034698	20195.439453
120.908798	3136.290039
122.553001	3716.870117
128.045197	23976.060547
134.046097	7727.430176
135.029907	147687.296875
136.014496	4743.870117
136.9384	3722.330078
139.985794	3287.409912
149.233994	3677.23999
152.056503	9101245.0
153.040207	349486.09375
153.061096	14098.030273
154.024399	7408.22998
163.611801	4258.810059
173.496399	4225.120117
185.323593	3767.280029
205.752808	8020.450195
248.077896	121533.898438
248.108307	5836.390137
313.405212	4274.720215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120018
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120018
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120018
SCANS=4360
109.051003	24182.019531
110.034698	56901.25
120.288597	13288.969727
124.702003	13326.219727
128.044998	57615.679688
134.046494	15912.049805
135.019806	22437.910156
135.0298	284848.09375
152.056503	18416450.0
153.040405	725334.0
153.054703	32239.869141
173.500198	26455.240234
178.504501	18970.570312
195.9263	17921.25
222.349304	16487.890625
248.078094	242959.0
315.625397	19587.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120020
PEPMASS=364.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120020
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120020
SCANS=4361
102.9776	15287.540039
110.034798	48770.730469
132.775894	19900.580078
135.022095	19150.179688
135.029907	200778.296875
152.056503	13055590.0
153.040497	517914.09375
155.251007	29382.199219
155.590897	21372.529297
173.121307	22412.019531
187.507294	25533.179688
193.778397	26351.269531
226.961105	24473.810547
227.952103	27194.890625
248.078506	170154.796875
258.249908	28367.570312
273.915588	29308.560547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120021
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120021
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120021
SCANS=4362
128.045593	31710.289062
135.0298	101814.703125
152.056503	7862965.0
153.040604	296533.8125
153.061707	19405.910156
169.807495	17420.740234
248.077896	100008.5
252.561401	21067.900391
259.231201	21715.330078
293.248291	22451.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120023
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120023
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120023
SCANS=4363
98.646698	5869.580078
104.1446	6780.450195
110.034897	9255.209961
111.137802	7302.02002
135.030106	49632.929688
138.711807	8915.900391
152.056503	4086083.0
153.040497	137434.09375
153.061401	11175.700195
161.652206	9062.230469
173.518402	23507.470703
248.077805	60715.289062
270.34729	10473.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120025
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homovanillic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120025
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120025
SCANS=4364
50.015202	31213.529297
51.0228	354008.3125
51.025902	53111.738281
53.002701	32442.060547
53.038399	90800.507812
53.041599	22267.589844
54.0462	39386.589844
55.017899	18496.25
62.0154	9952.339844
63.0229	61667.371094
64.030602	72885.421875
65.038399	181947.296875
66.046204	175300.40625
66.050499	20927.849609
67.054199	20576.529297
69.0336	9782.929688
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76.031303	10912.230469
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77.0439	50251.550781
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79.048203	33795.640625
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81.033203	32968.738281
81.069702	319676.8125
81.075699	26468.789062
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82.004898	20518.990234
91.0541	49234.5
92.025398	2669601.0
92.0327	208810.796875
92.036003	165031.796875
93.033302	382037.3125
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94.051804	54152.460938
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96.584602	9467.629883
105.034103	210030.40625
105.044502	3134227.0
105.0532	216254.09375
105.056999	112346.0
106.041603	27552.029297
107.012604	3843650.0
107.021599	250721.5
107.025398	142371.703125
107.049004	314818.8125
107.058098	18697.740234
109.028198	31127.849609
109.064598	1360014.0
109.073997	82131.226562
109.077698	47159.410156
111.0439	42052.539062
112.051697	60577.878906
120.020302	14899.980469
121.029701	17068.769531
121.064796	12546.139648
122.036102	6129711.0
122.046898	334882.5
122.051498	212280.0
124.051598	39076.460938
125.059502	2133995.0
125.070801	104065.203125
125.075401	76102.453125
135.007599	26186.679688
135.055298	1819165.0
135.0681	82744.328125
135.073105	61087.460938
136.052597	20529.990234
137.059601	184342.0
139.074493	9829.099609
140.046707	37300.601562
146.219299	19024.589844
150.031296	204407.203125
153.018097	285865.90625
165.054703	28948690.0
165.071503	1034458.0
165.078705	917408.3125
166.059692	8912.209961
168.041702	2400283.0
168.059402	78339.1875
168.067001	66223.132812
168.985397	12644.55957
173.495895	10123.629883
182.058395	21756.289062
183.065002	63090.679688
190.021194	11316.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120027
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homovanillic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120027
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120027
SCANS=4365
50.015202	37265.679688
51.0228	337006.40625
51.025799	48639.699219
53.002602	27409.490234
53.038399	77989.40625
54.0462	40195.210938
55.017899	14818.879883
55.054199	7282.129883
63.0228	56861.328125
64.030602	60416.378906
65.0383	163629.0
66.046097	165019.796875
67.054398	18259.970703
67.057899	7145.390137
75.023201	10431.320312
77.0383	463377.0
77.0438	43739.261719
78.046402	16669.380859
79.017601	1737335.0
79.0233	168035.90625
79.025902	70666.96875
79.054001	967887.8125
79.059799	100232.796875
79.062202	31547.519531
81.033096	30439.449219
81.069603	232840.703125
81.075699	23897.759766
82.0047	10880.929688
91.053902	48218.378906
92.025398	2390094.0
92.0326	190188.703125
92.035896	127630.398438
93.033203	349722.8125
93.040604	22699.289062
94.0411	1294202.0
94.048599	100123.398438
94.051697	47066.230469
95.048897	5228546.0
95.056396	416906.5
95.059601	191884.296875
97.052902	8477.049805
103.016998	9606.200195
105.034103	167793.59375
105.044403	2805825.0
105.053101	193194.5
105.0569	98739.273438
106.042	13803.480469
107.012497	3469425.0
107.0215	227261.09375
107.025299	128830.601562
107.048897	251302.296875
108.0569	13799.580078
109.028397	21481.210938
109.064499	1189484.0
109.073799	72497.648438
109.077599	40345.390625
111.0438	26941.189453
112.051697	60674.878906
120.020599	11212.169922
121.0289	17641.160156
122.036003	5424040.0
122.046799	298156.59375
122.051498	189714.203125
124.051697	35781.730469
125.059502	1833598.0
125.070702	93420.992188
125.075401	61460.878906
135.007797	33076.828125
135.055206	1619801.0
135.067902	75020.523438
135.072998	53354.019531
136.052399	16547.019531
137.059494	172785.5
139.038498	15715.049805
140.046906	37815.898438
146.2043	17513.220703
150.031097	170426.296875
153.018097	282219.1875
163.039398	9973.950195
165.054596	26185530.0
165.071304	947695.0
165.078598	803109.8125
165.676895	15342.55957
166.058304	14098.410156
168.041595	2300961.0
168.066895	65668.921875
182.058304	21869.820312
183.065002	70878.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120029
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homovanillic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120029
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120029
SCANS=4366
50.014999	23734.849609
51.022701	190996.90625
51.0257	28805.199219
53.002499	18043.089844
53.0383	50523.878906
54.0462	29327.390625
63.0228	37614.640625
64.030403	50571.128906
65.0382	118601.601562
66.045998	122882.898438
66.0504	17116.650391
67.054001	17061.050781
69.367599	8094.680176
76.030998	11974.089844
77.0382	306082.0
77.043701	28425.810547
78.046501	9408.919922
79.011803	41091.550781
79.017403	1227134.0
79.023201	121594.898438
79.025803	46514.511719
79.053802	639228.375
79.059601	67815.0
81.033501	16792.210938
81.069504	171940.5
81.075302	15666.459961
91.053596	41350.769531
92.0252	1643471.0
92.032501	137493.5
92.035797	86443.359375
93.032997	230569.40625
93.040199	15097.360352
94.040901	927005.3125
94.048401	77686.65625
94.051598	30837.609375
95.048698	3678861.0
95.056297	296970.6875
95.059402	128439.398438
105.033798	131967.90625
105.044197	1983130.0
105.053001	140205.703125
105.056801	68676.828125
107.012299	2408570.0
107.021301	162723.5
107.0252	85970.59375
107.048698	161777.703125
108.056602	10645.160156
109.027901	21883.410156
109.064301	799959.625
109.073601	48590.910156
109.077499	31484.25
111.043503	28626.939453
112.0513	44707.808594
118.241402	7504.830078
120.019997	9417.469727
121.028297	8003.75
122.035698	4070922.0
122.0466	234695.09375
122.0513	133160.59375
122.992104	10645.030273
124.051697	22781.300781
125.059196	1357166.0
125.070396	70052.867188
125.075302	46974.121094
135.054901	1314733.0
135.067596	64974.339844
135.072998	44021.320312
136.0522	15249.0
137.059296	150938.796875
140.046295	28581.839844
149.022598	10939.25
150.030899	121781.296875
153.0177	213759.203125
164.436996	12876.240234
165.054199	20471670.0
165.071106	763069.375
165.078201	643204.8125
165.676102	10111.549805
166.058899	9089.05957
168.041306	1721314.0
168.066193	43475.789062
182.057404	15067.919922
183.064697	37159.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120031
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homovanillic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120031
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120031
SCANS=4367
50.015301	17391.410156
51.0228	142152.90625
51.0257	18547.650391
53.002499	12294.280273
53.038399	33258.320312
54.046299	17295.880859
55.017799	8487.780273
56.848499	8042.879883
63.0228	30018.619141
63.0261	8652.349609
64.030602	25441.980469
65.0383	69085.15625
66.046097	83690.132812
67.0541	13755.450195
69.401398	8731.410156
70.701202	10753.980469
75.022499	9245.540039
77.0383	204604.796875
79.017502	744336.875
79.0233	68065.796875
79.025803	26272.070312
79.053902	394870.59375
79.0597	39780.550781
81.033302	11432.009766
81.069603	113557.703125
91.053902	28435.410156
91.281303	7585.02002
92.025299	1058907.0
92.0326	81592.210938
92.035896	58250.550781
93.033203	159696.09375
94.041	617867.6875
94.048599	43424.21875
94.052002	13333.209961
95.048798	2238008.0
95.056396	170149.0
95.059601	81095.59375
105.033798	91150.640625
105.044403	1342979.0
105.053101	90603.210938
105.0569	42773.710938
106.041901	14988.849609
107.012398	1518202.0
107.0215	99000.09375
107.025398	50693.988281
107.048798	95213.328125
109.064499	513477.3125
109.073799	30500.890625
111.044098	16206.05957
112.051598	27117.980469
122.035896	2660369.0
122.046799	139629.90625
122.0513	83745.40625
124.052498	13069.580078
125.059402	880560.375
125.070503	45788.359375
125.0756	28646.910156
135.055099	829575.625
135.067902	40283.300781
135.072906	26008.390625
137.059402	150576.703125
140.046906	28576.699219
146.221207	14481.459961
150.031097	69020.796875
153.018005	142905.796875
165.054504	12936490.0
165.071198	474100.6875
165.078598	395851.5
168.041504	1070733.0
168.066803	28497.289062
182.057999	10788.459961
182.8069	7860.439941
183.065002	36463.128906
198.083801	8523.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120033
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homovanillic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120033
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120033
SCANS=4368
50.015301	8837.969727
50.8498	8771.049805
51.0228	61305.019531
51.4608	8660.589844
53.038399	22397.660156
53.0411	10795.639648
54.046501	11338.290039
55.3633	8116.160156
63.023102	11415.660156
64.0308	17999.460938
65.0383	35477.929688
66.046204	44470.589844
69.875298	9253.610352
77.0383	90619.21875
79.017502	400657.0
79.0233	42431.078125
79.053902	221760.09375
79.059601	22437.880859
81.033501	12926.429688
81.069603	63040.949219
84.959602	11079.610352
91.054001	17344.570312
92.025299	576836.375
92.0326	45951.769531
92.035896	30959.519531
93.033203	90333.039062
94.041	306181.59375
94.048302	26866.830078
95.048798	1232841.0
95.056396	95070.34375
95.059601	46835.480469
99.123299	9836.05957
105.033699	48663.289062
105.044403	722348.0
105.053001	47811.941406
105.056999	26727.630859
107.012398	799096.875
107.0214	51661.070312
107.048798	47387.5
109.064499	315484.90625
109.073502	19130.669922
111.044098	10006.049805
112.052002	17677.460938
122.035896	1371644.0
122.0467	73661.351562
122.0513	44746.660156
125.059402	466496.6875
125.070602	23050.199219
135.055099	451286.59375
135.067505	22518.400391
137.059494	115454.703125
140.046799	14467.929688
146.207993	15847.089844
150.031296	45229.519531
153.017899	55765.730469
160.916595	8764.959961
165.054504	7145479.0
165.071198	254256.5
165.078598	222792.796875
168.041595	584828.6875
183.065002	20382.060547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120034
PEPMASS=165.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homovanillic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120034
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120034
SCANS=4369
50.015598	17155.859375
65.038902	22754.330078
66.046799	15504.799805
77.038498	42686.789062
77.088303	15187.070312
79.053902	1295180.0
79.0597	149471.59375
81.069603	926494.125
81.0756	94914.117188
91.053902	144819.296875
92.025497	63512.109375
94.041	1401219.0
94.0485	118554.898438
94.051804	53463.128906
95.048798	846180.8125
95.056396	73858.632812
105.033203	871295.3125
105.044403	569331.0
105.052902	52981.988281
107.013496	15338.410156
107.048897	194753.40625
109.064499	6305682.0
109.073799	435798.3125
109.077698	227537.40625
111.044296	18003.609375
119.060303	14645.830078
122.035896	744237.3125
124.052002	18093.910156
125.059402	2351219.0
125.070702	137537.59375
125.0756	74568.898438
135.055099	1649844.0
135.067703	80851.078125
135.073196	60800.828125
137.059494	1208998.0
137.078506	38539.289062
140.048096	20301.240234
150.031204	141581.203125
150.968506	65661.53125
165.054504	13170890.0
165.071198	521587.40625
165.078598	438509.59375
168.041595	2714173.0
168.066696	77483.21875
182.058197	23372.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120036
PEPMASS=165.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homovanillic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120036
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120036
SCANS=4370
56.7099	186906.796875
58.922798	192168.59375
78.103699	219739.09375
79.053902	2258723.0
79.059502	508091.40625
80.129501	257236.796875
81.069603	1612734.0
81.0755	381015.09375
91.054199	377453.90625
91.881798	229016.0
94.040901	2147671.0
95.048698	1430688.0
105.033203	1627793.0
105.044502	1216929.0
107.049301	405732.3125
109.0644	11578570.0
109.073402	824754.375
122.035797	1002160.0
125.059303	4178069.0
135.055099	3249099.0
137.059402	2181162.0
165.054398	6144161.0
165.071594	312702.8125
168.041504	4260508.0
196.315796	205350.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120037
PEPMASS=165.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homovanillic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120037
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120037
SCANS=4371
52.885399	245628.203125
60.019901	243692.296875
78.756203	250033.796875
79.054398	517791.59375
81.069901	572100.125
94.041199	781151.125
95.049202	579218.875
97.087997	291003.5
105.0336	451965.3125
105.045197	243826.59375
109.064499	3867736.0
119.187698	249857.203125
122.036003	336892.8125
125.059502	1384608.0
135.055206	823315.1875
137.059494	761100.625
165.054398	1398647.0
168.041595	1302277.0
173.4767	547249.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120039
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homovanillic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120039
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120039
SCANS=4372
56.941898	10434.5
59.0602	6416.720215
72.936699	6819.919922
77.0382	12665.049805
79.017403	20916.539062
79.053802	8704.929688
81.632202	3469.620117
90.947403	3601.679932
92.0252	21999.019531
94.040802	11439.049805
95.048698	38997.679688
105.044197	17251.339844
107.012398	31046.109375
107.048401	4539.720215
109.064499	9029.759766
110.568497	3333.850098
113.963203	21960.539062
122.035797	44111.890625
125.059502	15503.629883
135.054794	8551.860352
165.054398	160180.0
168.041306	14168.969727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120041
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homovanillic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120041
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120041
SCANS=4373
56.942001	12748.730469
59.060299	6996.569824
68.926804	3620.48999
72.936897	8623.860352
77.038002	6146.089844
79.017601	10219.339844
79.054001	6556.399902
90.947403	4691.140137
92.025299	8556.19043
94.041702	3561.76001
95.048897	17085.390625
98.080704	3880.659912
105.044296	11751.5
107.012398	13437.480469
109.0644	5294.149902
113.963402	28677.589844
122.036003	23582.810547
125.059303	5851.109863
135.044403	3812.050049
135.054993	4388.069824
141.958405	5899.620117
165.054504	69691.59375
168.042099	8484.639648
173.5159	4887.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120042
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120042
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120042
SCANS=4374
53.002102	107595.0
55.017601	39469.960938
56.049801	19167.140625
57.057598	22037.359375
57.936501	39991.480469
58.003201	22058.810547
58.061401	2390179.0
58.064999	67975584.0
58.0686	10770850.0
58.0704	2767264.0
59.045101	189536.40625
59.048901	5605185.0
59.052601	831905.375
59.054401	215708.09375
69.033096	32814.921875
80.957001	13603.360352
80.966003	20218.880859
87.0439	336213.09375
87.050301	30975.560547
104.070503	2981943.0
104.079201	208847.09375
104.082703	102151.601562
146.207901	15904.959961
148.038406	11981.839844
171.150101	11838.040039
202.077499	583.380005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120044
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120044
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120044
SCANS=4375
53.001999	188412.59375
53.0051	30437.859375
55.017601	36688.539062
57.057301	25220.960938
57.936401	66224.78125
58.061298	2335248.0
58.064899	75350624.0
58.0686	12634940.0
58.0704	3298790.0
58.093899	106564.398438
59.045101	196924.296875
59.048801	6311091.0
59.052601	979343.625
59.054401	264678.90625
69.033203	96948.617188
81.2612	18772.960938
87.0438	440119.09375
87.050301	35978.140625
104.070396	4994017.0
104.079102	371291.3125
104.082703	190690.5
171.149994	13630.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120046
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120046
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120046
SCANS=4376
53.001999	100264.796875
55.017502	26368.279297
56.049702	21817.210938
58.061199	1637390.0
58.0648	51367808.0
58.068501	7806358.0
58.070301	2168486.0
58.092201	92207.328125
58.127998	22552.580078
59.044998	135626.5
59.048698	4097142.0
59.052502	581787.125
59.054298	163245.703125
69.032997	73856.601562
87.043701	314229.09375
87.050201	27494.630859
104.070198	3747741.0
104.078903	260457.296875
104.082497	137460.203125
146.217606	17098.689453
146.227905	18161.869141
148.038498	11809.990234
162.261703	10993.120117
171.150497	15324.219727
198.797897	11294.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120048
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120048
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120048
SCANS=4377
53.002102	19734.720703
55.0177	21378.830078
57.057201	22037.589844
58.061199	1345545.0
58.0648	41413720.0
58.068501	6343919.0
58.070202	1721537.0
58.092499	48774.878906
58.194698	17887.009766
59.044998	103150.203125
59.048698	3268703.0
59.052399	469197.59375
59.054199	136349.0
69.033096	61731.578125
87.043602	227599.5
104.070198	3079095.0
104.078903	213917.59375
104.082397	114762.898438
146.194199	12920.299805
163.099396	8765.040039
173.478195	11552.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120050
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120050
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120050
SCANS=4378
55.017601	20157.210938
57.057201	16854.650391
57.935902	18100.830078
58.061298	1207543.0
58.064899	33833340.0
58.068501	5033912.0
58.070301	1331535.0
58.091301	45104.261719
58.128101	16099.150391
58.194901	17303.580078
59.045101	88910.453125
59.048801	2679729.0
59.052601	379181.90625
59.054298	100124.101562
69.033096	48535.480469
87.043701	186847.40625
87.050301	14128.870117
104.070297	2591506.0
104.079002	177787.296875
104.082497	84478.351562
131.0616	8180.970215
173.480194	14057.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120052
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120052
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120052
SCANS=4379
58.061298	497636.1875
58.064899	13964390.0
58.0686	2440143.0
58.0704	532719.8125
104.070396	66562.578125
111.450104	8135.620117
128.595505	8526.25
171.150299	9276.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120054
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120054
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120054
SCANS=4380
58.061298	412662.09375
58.0648	11615500.0
58.068501	1939707.0
58.070301	444361.1875
126.093903	8415.169922
134.797607	9889.759766
193.486694	8409.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120055
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120055
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120055
SCANS=4381
58.061298	245388.296875
58.064899	7534017.0
58.068501	1278493.0
58.070301	304518.5
111.487503	8236.339844
120.008797	7601.310059
195.811203	7762.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120057
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120057
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120057
SCANS=4382
58.061298	497636.1875
58.064899	13964390.0
58.0686	2440143.0
58.0704	532719.8125
104.070396	66562.578125
111.450104	8135.620117
128.595505	8526.25
171.150299	9276.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120059
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120059
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120059
SCANS=4383
58.061298	412662.09375
58.0648	11615500.0
58.068501	1939707.0
58.070301	444361.1875
126.093903	8415.169922
134.797607	9889.759766
193.486694	8409.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120060
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120060
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120060
SCANS=4384
58.061298	245388.296875
58.064899	7534017.0
58.068501	1278493.0
58.070301	304518.5
111.487503	8236.339844
120.008797	7601.310059
195.811203	7762.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120062
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120062
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120062
SCANS=4385
57.942101	14867.879883
58.064899	14709640.0
58.188301	16823.160156
59.048901	1116799.0
69.033203	22044.210938
79.5411	8016.27002
87.0438	78332.210938
94.971603	7985.77002
101.2071	8236.30957
104.070396	421712.8125
124.236504	7453.77002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120063
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120063
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120063
SCANS=4386
57.0574	13194.990234
58.0648	14207370.0
59.048901	1095010.0
59.052399	27540.669922
69.033096	23506.119141
87.0438	78196.90625
104.070297	408803.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120065
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120065
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120065
SCANS=4387
57.944302	15214.730469
58.0648	13764920.0
58.188499	12163.990234
59.048801	1045036.0
69.033096	24207.630859
87.043602	64733.269531
104.070198	382714.1875
106.894699	8471.629883
127.288597	8370.370117
156.312195	8895.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120067
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120067
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120067
SCANS=4388
57.941799	18793.460938
57.944901	13284.30957
58.064899	12684530.0
58.185101	15360.830078
58.188202	12199.490234
59.048901	944860.375
69.033203	15161.089844
87.043701	68393.359375
99.3377	8151.939941
104.070297	362051.09375
145.369598	8370.830078
157.788803	9778.209961
160.441498	7640.709961
178.458206	6991.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120068
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120068
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120068
SCANS=4389
58.064899	10380710.0
58.188099	14950.799805
59.048901	720618.625
69.033302	14710.450195
80.501099	9785.379883
87.0438	44795.910156
92.483803	8664.769531
104.070297	294656.90625
172.334	8659.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120070
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120070
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120070
SCANS=4390
58.064899	7932074.0
61.888699	9105.330078
100.4552	8079.72998
133.766296	7945.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120072
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120072
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120072
SCANS=4391
58.064899	9000939.0
58.070099	223799.296875
65.931999	8788.780273
70.858398	7828.649902
97.310402	8273.410156
120.1371	7733.740234
170.986603	9700.860352
173.499405	9534.80957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120074
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120074
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120074
SCANS=4392
51.025799	8851.230469
57.942001	12452.120117
58.0648	9339216.0
86.991402	8249.0
133.091705	8130.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120075
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120075
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120075
SCANS=4393
58.064999	8323332.0
101.513298	8080.399902
102.588799	7665.120117
194.623306	8850.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120077
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Aminoisobutyric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120077
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120077
SCANS=4394
52.636299	7542.640137
58.0648	7091917.0
60.7934	7368.720215
89.415298	9077.650391
104.6716	7941.870117
115.6129	7907.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120079
PEPMASS=116.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Proline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120079
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120079
SCANS=4395
53.002399	16661.779297
53.038502	76052.882812
56.0495	23582.529297
68.0494	1789033.0
68.054001	256124.5
68.056198	71056.601562
69.894096	75165.523438
69.9832	22993.109375
70.060097	3489782.0
70.064903	98194544.0
70.069702	13231640.0
70.071999	3576868.0
70.100403	139774.703125
70.145103	19025.349609
70.236603	54140.960938
74.024101	17058.839844
98.060097	44311.601562
98.795197	20402.609375
98.816101	16858.869141
98.820702	29231.070312
98.8246	18806.150391
98.837303	39792.121094
98.849503	32674.199219
98.857697	15429.730469
116.070396	8040470.0
116.080704	523673.8125
116.0849	258364.796875
173.480606	11851.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120081
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Proline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120081
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120081
SCANS=4396
51.9319	531409.375
58.904301	535931.125
62.9674	443637.5
68.049202	6708421.0
70.059998	21038650.0
70.064796	625143808.0
70.069603	81467272.0
70.071899	23868670.0
72.351402	516482.8125
75.258598	525473.625
116.070198	170112496.0
116.080597	10986550.0
116.084702	5821141.0
173.473099	877846.0
185.497498	470830.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120082
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Proline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120082
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120082
SCANS=4397
68.049103	6465238.0
68.806801	857732.0
70.059898	19778680.0
70.064796	617659072.0
70.069603	71786704.0
70.0718	24402700.0
70.284798	987426.5
77.844902	1075723.0
87.5401	950765.0
116.070198	168250800.0
116.080498	9160749.0
116.084602	6224048.0
137.657593	897977.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120084
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Proline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120084
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120084
SCANS=4398
52.750599	790615.5
56.278	834905.875
67.424004	987041.0
68.049301	3394640.0
70.059898	15511000.0
70.064796	464393888.0
70.069603	57395632.0
70.0718	17959810.0
87.453903	906700.875
97.519699	779202.375
116.070198	117016496.0
116.080498	7408757.0
116.084503	3438216.0
151.106995	876591.625
177.103195	788958.875
190.0289	857015.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120086
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Proline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120086
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120086
SCANS=4399
53.038399	107538.5
55.017899	46339.449219
56.021198	38704.261719
68.049103	845441.0
68.053703	101348.203125
70.059998	2958873.0
70.064796	94350040.0
70.069603	10929040.0
70.0718	3712310.0
73.039497	40403.988281
74.042801	89889.882812
98.059799	106370.398438
115.531097	36445.160156
116.070198	24032180.0
116.080498	1351674.0
116.084602	815183.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120087
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Proline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120087
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120087
SCANS=4400
68.049202	1521195.0
70.064796	172940400.0
70.228302	292570.3125
98.910301	254442.59375
99.834602	229927.703125
116.070198	22271690.0
116.254204	249817.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120089
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Proline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120089
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120089
SCANS=4401
53.0383	272788.5
56.496201	226940.203125
68.049202	1937675.0
70.064796	216511200.0
70.2621	255441.90625
102.493202	275033.90625
109.977798	256808.09375
116.070297	25893610.0
128.312302	296415.3125
131.943405	280807.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120090
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Proline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120090
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120090
SCANS=4402
68.049202	2094560.0
70.064903	177115504.0
76.665199	250523.796875
78.874802	298163.90625
116.070396	20195620.0
124.974602	324578.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120092
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Proline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120092
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120092
SCANS=4403
53.038601	281625.8125
60.147701	276238.59375
68.0494	1762886.0
70.065002	193119808.0
70.071899	4920548.0
97.471199	295686.0
98.059502	264855.3125
111.183403	252874.90625
116.070503	24203950.0
131.134094	253767.5
150.475098	270382.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120094
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Proline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120094
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120094
SCANS=4404
50.9576	199795.796875
53.038601	211978.0
63.272701	219914.203125
68.049202	1700177.0
70.064796	172083808.0
70.228203	228471.5
94.745697	215552.703125
116.070297	20100560.0
125.919899	193917.5
128.888199	222512.703125
202.097	303.529999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120095
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Proline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120095
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120095
SCANS=4405
56.0341	270441.3125
63.527199	228122.0
70.064697	91672912.0
102.409401	265241.40625
111.423401	235260.0
111.7286	259836.59375
133.325104	252662.09375
181.670105	276129.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120097
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Proline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120097
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120097
SCANS=4406
50.7169	266067.6875
52.131699	302111.3125
70.064796	80332384.0
79.667503	390779.09375
109.487801	324526.90625
118.197899	325311.1875
158.520706	316879.3125
199.860794	390685.3125
207.977707	389209.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120098
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Proline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120098
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120098
SCANS=4407
55.112301	288877.40625
56.501499	287701.40625
60.703098	286028.90625
61.628799	254851.296875
70.064796	81566088.0
76.855904	262313.0
201.703796	307007.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120100
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Proline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120100
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120100
SCANS=4408
70.064796	82686144.0
76.112099	271315.5
103.3032	287648.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120103
PEPMASS=116.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Proline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1C[C@H](NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120103
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120103
SCANS=4409
60.623199	234820.703125
68.055702	280113.3125
70.064697	62317980.0
85.063301	233175.90625
88.1894	249169.703125
92.565697	240915.5
128.652893	265492.0
156.098297	325676.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120105
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120105
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120105
SCANS=4410
54.008598	13554.910156
54.033699	20555.980469
55.014198	38603.351562
55.017601	1161433.0
55.021	204195.90625
55.022598	42394.210938
55.623901	7908.689941
56.012798	151419.296875
56.0163	28376.310547
56.941898	28528.679688
56.944901	14506.69043
60.044102	23399.050781
61.028099	140565.203125
61.039299	193997.59375
61.043201	29473.140625
70.028397	399098.09375
70.033203	48285.730469
70.035599	15333.549805
72.039001	87656.5625
72.043999	2735543.0
72.049004	344807.90625
72.051399	101294.5
72.9366	25976.660156
73.028	152701.296875
73.0392	2975237.0
73.044403	365869.09375
73.0467	114152.601562
82.473198	8831.75
83.598297	8475.580078
87.054802	72699.859375
90.054497	8417701.0
90.0616	813338.3125
90.064598	291768.90625
90.947197	31662.179688
91.049797	25885.140625
98.023201	311022.8125
98.034798	14581.959961
104.963402	18456.330078
105.003098	10906.400391
105.458801	8497.950195
115.049698	10447840.0
115.059898	677992.8125
115.063904	353001.09375
116.033798	128073.203125
122.973396	13374.870117
133.060394	751510.3125
133.072906	37685.640625
133.077805	25038.599609
154.719894	8222.509766
173.476303	18066.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120107
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120107
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120107
SCANS=4411
50.470402	86492.632812
50.932301	81079.289062
54.401001	90696.289062
55.0177	1900664.0
55.020901	293017.5
56.012798	329081.1875
61.0285	187336.90625
61.039501	358431.59375
61.944099	96691.34375
70.028503	634032.5
72.044098	4312118.0
72.049202	507736.09375
72.937202	107755.898438
73.028603	164949.703125
73.039299	4194687.0
73.044502	500667.0
87.055	96469.40625
90.054703	12932040.0
90.061699	1120937.0
90.064697	480407.90625
98.023399	433189.3125
115.049896	16047720.0
115.059998	921971.625
115.064102	583281.625
116.034401	205267.90625
133.060501	987455.625
173.497894	157922.703125
173.859497	97675.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120109
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120109
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120109
SCANS=4412
51.3936	88260.671875
54.437698	104856.601562
55.017601	1839387.0
55.020901	298711.3125
56.013	268082.6875
61.0285	171387.0
61.0397	192859.09375
70.028503	664753.875
72.044098	4229388.0
72.049103	496446.59375
73.028	328944.09375
73.039299	4223412.0
73.044403	494637.3125
84.482903	125303.398438
90.054604	12268700.0
90.061699	1073998.0
90.064598	437404.40625
98.023102	465233.5
115.049896	14929810.0
115.059998	905548.625
115.064003	494809.8125
116.033997	155198.59375
133.060501	1002792.0
198.456207	114268.898438
198.758896	107283.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120111
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120111
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120111
SCANS=4413
54.151699	88602.796875
55.0177	778193.3125
55.021	157895.703125
56.013	86361.257812
61.0284	183210.796875
61.0397	180181.0
63.2355	104082.601562
70.028397	374322.0
70.595497	83952.523438
71.310898	94284.703125
72.044098	2277528.0
72.049301	297386.3125
73.039398	2301022.0
73.044502	324717.09375
78.863602	97211.539062
86.545197	93451.742188
90.054703	6641531.0
90.061798	612604.375
91.194504	92683.96875
96.983498	83401.148438
98.023697	216859.40625
115.050003	8907014.0
115.060097	550705.125
115.063797	288880.6875
131.585205	104743.203125
133.060699	607023.8125
173.498306	178912.796875
186.719101	105558.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120113
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120113
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120113
SCANS=4414
55.0177	230802.796875
55.021099	40724.460938
55.022598	10346.280273
55.934502	12180.480469
56.0131	20467.119141
56.0159	8252.469727
56.429001	7975.02002
56.942001	74952.84375
61.010399	36210.21875
61.028198	31013.359375
61.039398	39778.558594
70.028503	71726.648438
70.033203	17675.080078
72.044098	581456.375
72.049202	76834.640625
72.936798	90808.242188
73.028099	30994.519531
73.039398	650004.5
73.044502	81066.296875
74.9524	7844.879883
77.864601	8450.69043
85.0112	8339.94043
85.028503	8526.75
86.992699	11339.179688
87.0261	38195.050781
87.055199	20604.400391
90.0476	59295.269531
90.054703	1920417.0
90.061699	183924.0
90.064697	71551.828125
90.947403	88743.960938
98.0233	55682.960938
98.0308	18619.429688
104.963203	50446.148438
105.002701	36251.308594
108.958603	17049.150391
115.050003	2326414.0
115.060097	152906.90625
115.064201	80973.5
116.033897	37443.429688
122.973801	54639.25
123.013702	26973.650391
133.031403	49585.421875
133.060593	164304.40625
136.953003	25666.470703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120115
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120115
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120115
SCANS=4415
55.018101	19249.660156
66.842499	7396.089844
72.044098	169090.40625
72.049202	24615.179688
73.039597	97283.0625
90.0476	320562.40625
90.054604	10176350.0
90.061699	1067949.0
90.064796	338448.3125
90.167801	8353.80957
104.963699	18222.119141
115.049797	25246630.0
115.059998	1815223.0
115.064102	837040.375
116.034698	9762.799805
122.973999	10196.950195
133.060593	170294.796875
150.969894	17685.919922
173.476196	15571.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120117
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120117
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120117
SCANS=4416
56.274601	82749.257812
62.9884	83920.703125
72.044502	124965.203125
75.181297	82041.023438
86.353897	91111.609375
90.054604	9339983.0
90.061699	883335.875
90.064697	375003.09375
91.0093	90977.953125
115.049896	23498980.0
115.059998	1595785.0
115.064102	779684.6875
122.972603	98381.023438
169.985001	87317.90625
173.4991	156734.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120118
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120118
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120118
SCANS=4417
50.6381	8202.769531
52.261902	8834.5
55.4958	8376.429688
88.968399	17217.900391
90.054703	492417.3125
90.061699	48045.898438
94.705704	8315.429688
97.028801	11210.769531
104.962997	83394.203125
115.049896	1196350.0
115.059998	79415.960938
115.064201	45132.589844
119.019096	17478.759766
122.973602	40182.859375
123.0979	9254.540039
132.957993	43038.789062
132.997498	13961.589844
150.968704	125477.5
151.008499	34786.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120120
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120120
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120120
SCANS=4418
51.109501	14578.950195
52.183498	12776.139648
55.0177	318017.0
56.013	26776.400391
61.028099	48395.058594
61.039398	46045.859375
69.231697	12901.980469
70.028503	124828.898438
72.044098	365111.1875
73.028198	40627.730469
73.035301	28374.039062
73.039398	453332.1875
87.055603	17155.560547
89.945503	15390.969727
90.054703	1240212.0
98.023201	66051.96875
114.881401	21826.429688
115.049896	1262326.0
115.204102	13612.490234
116.033997	33085.011719
133.060394	35987.679688
199.529602	16550.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120122
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120122
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120122
SCANS=4419
55.017601	283581.5
56.013	21330.650391
57.980301	14808.629883
61.028198	37927.480469
61.039299	53105.371094
70.028397	107455.296875
72.043999	393219.3125
73.028198	37056.480469
73.039299	439591.1875
76.545303	17325.970703
87.054901	21797.580078
88.068497	14481.389648
90.054604	1427275.0
98.023201	48412.929688
115.049698	1488653.0
133.060196	53758.398438
146.152603	14940.070312
151.221603	17044.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120125
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120125
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120125
SCANS=4420
55.017601	348379.90625
56.012901	42036.949219
59.357899	22145.179688
61.028198	31617.830078
61.039398	53517.460938
62.794899	18674.589844
70.028397	134111.296875
72.043999	450666.3125
72.803101	23217.210938
73.028	45001.550781
73.035103	26633.0
73.039299	477164.90625
74.013496	18705.330078
77.044197	20854.130859
90.054604	1501405.0
98.023201	58035.148438
104.007301	23324.990234
115.049698	1616995.0
133.060898	36650.890625
205.230392	24224.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120127
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120127
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120127
SCANS=4421
55.0177	338367.5
56.013	38588.78125
61.028301	34807.960938
61.039299	51482.519531
70.028503	117239.898438
72.044197	370384.8125
73.028198	46934.441406
73.035202	28021.189453
73.039398	472816.5
87.055199	19645.589844
90.054703	1318700.0
98.0233	55516.808594
115.049896	1369709.0
116.034302	17527.330078
121.366402	16408.539062
133.060898	35327.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120129
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120129
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120129
SCANS=4422
51.505199	13114.209961
52.711601	13881.099609
55.0177	230296.59375
56.013	24289.419922
61.028301	26922.900391
61.039398	41617.351562
70.028397	90382.242188
72.044098	275836.8125
73.028198	31623.289062
73.035301	21494.199219
73.039398	355687.90625
90.054703	973774.1875
98.023003	51022.179688
115.049896	1044416.0
133.060501	34518.210938
159.974899	14987.070312
163.0056	15814.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120131
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120131
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120131
SCANS=4423
62.9184	7390.709961
66.992401	9255.379883
72.043999	52921.820312
73.039299	20640.359375
90.054604	1842169.0
105.346703	7542.540039
115.049698	4092601.0
172.047104	7388.52002
182.215897	7586.680176
185.182007	10583.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120133
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120133
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120133
SCANS=4424
72.044197	53899.929688
73.039597	23731.509766
78.474899	12963.299805
78.735603	14421.269531
90.054703	2742845.0
115.049896	5938507.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120135
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120135
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120135
SCANS=4425
52.905102	14040.379883
54.4174	13534.360352
58.138302	13690.730469
60.8013	16191.099609
62.6586	15949.69043
72.044098	62050.910156
73.039497	29888.439453
90.054703	2549431.0
106.805702	16698.240234
113.058899	15018.379883
115.049896	5639292.0
133.525696	13961.910156
137.350906	14944.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120137
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120137
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120137
SCANS=4426
72.044197	43406.25
73.039703	19526.830078
80.294403	9833.259766
90.054802	1953200.0
115.050003	4249011.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120139
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ureidopropionic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120139
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120139
SCANS=4427
52.9491	12578.419922
53.515301	14172.049805
56.550499	11287.80957
62.392601	11073.200195
65.554703	10461.75
72.044296	19169.080078
73.039398	16786.560547
85.576897	13364.019531
90.054703	1386241.0
104.219597	11428.849609
115.050003	2909308.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120141
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120141
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120141
SCANS=4428
52.180099	11412.30957
53.0387	43878.820312
55.029099	110885.203125
55.032398	15775.360352
55.054199	52024.671875
59.0485	23826.710938
60.0518	535950.625
60.055599	15764970.0
60.059399	2339247.0
60.061298	604922.875
60.0853	17537.140625
68.0495	509852.8125
68.054199	64878.480469
69.894798	25546.640625
69.9832	11295.5
70.060204	2252051.0
70.065102	68726880.0
70.069901	8351428.0
70.072098	2460771.0
70.103104	86382.328125
70.148697	21237.460938
71.044098	57315.480469
71.048897	1797002.0
71.053902	192139.296875
71.056099	67763.0
72.055702	25690.759766
72.0756	81001.539062
72.080597	2676397.0
72.085701	297602.90625
72.087997	106365.796875
73.0634	181312.09375
74.023697	144633.203125
80.050003	23724.109375
85.076202	52651.789062
87.080101	15263.459961
88.075798	75786.226562
95.0606	52889.390625
97.076103	258088.296875
97.084	19891.859375
98.060204	395092.90625
98.068001	27444.720703
99.044197	36686.089844
99.8237	16168.280273
99.8284	13317.339844
99.840797	20278.300781
99.853798	16153.660156
112.087097	974212.3125
112.096703	60725.660156
112.100899	26548.910156
113.0709	70881.671875
114.102798	346127.6875
114.112701	20849.099609
115.0868	316477.59375
115.096603	18171.630859
116.070702	8212496.0
116.080902	520492.8125
116.085197	263167.90625
130.097702	4058851.0
130.109894	197284.0
130.114502	138757.203125
131.129303	15754.400391
140.082001	56230.050781
141.066193	43179.320312
157.108704	903970.875
157.124695	29271.359375
158.092697	3525313.0
158.108902	134448.40625
158.115707	107802.703125
159.077194	16191.990234
175.119202	18645470.0
175.138107	633596.3125
175.146103	538082.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120143
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120143
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120143
SCANS=4429
55.028999	1374605.0
57.4389	838584.3125
60.051498	3448632.0
60.055302	95341640.0
60.0592	13603000.0
60.061001	3933394.0
67.367699	763486.375
68.0494	1467805.0
68.063698	773791.5
70.059998	12939890.0
70.064796	406362592.0
70.069603	48702420.0
70.0718	15680810.0
71.048798	10071950.0
72.080399	12076020.0
72.085503	1504402.0
73.063301	1883218.0
88.0756	1468582.0
97.075798	1976796.0
98.060097	1815000.0
112.086502	11241120.0
113.0709	1395738.0
114.101997	2884003.0
115.086899	1619169.0
116.070198	87092096.0
116.080498	5188655.0
116.084503	2681243.0
130.097198	46140920.0
130.108994	1804015.0
140.080994	969916.875
141.166702	806860.625
157.108093	8979499.0
158.092102	39859860.0
175.118698	245756992.0
175.137802	7628784.0
175.145798	6327373.0
186.946198	909282.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120145
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120145
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120145
SCANS=4430
60.055401	124785296.0
60.0592	18844800.0
60.0611	4475645.0
60.2621	1405531.0
68.049202	3461026.0
70.059998	14683520.0
70.064796	470153408.0
70.069603	57215232.0
70.071899	18087430.0
71.048798	11738550.0
72.080399	16108880.0
85.199898	1379995.0
88.075798	2631106.0
97.076103	2968942.0
98.059799	3607780.0
102.417297	1744001.0
112.086502	16870630.0
114.102402	3668598.0
115.086197	2491401.0
116.070198	104489296.0
130.097198	53988760.0
130.108994	2233189.0
130.132095	1492242.0
151.244293	1864734.0
155.252808	1655963.0
157.108398	11133100.0
158.092102	47729432.0
173.498306	3609034.0
175.118698	288099808.0
175.145798	8578109.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120147
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120147
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120147
SCANS=4431
52.573299	1529700.0
53.763599	1387840.0
59.797298	1520627.0
60.055401	86576816.0
60.059299	12940300.0
60.0611	3067204.0
64.240501	1388240.0
68.049896	1847166.0
70.059998	11000690.0
70.064796	353839808.0
70.069702	43437592.0
70.071899	14396460.0
71.048897	8568610.0
72.080399	11631710.0
73.392899	1660427.0
74.023399	1557699.0
78.1045	1748320.0
91.099602	1744320.0
92.829201	2221405.0
97.076401	3162085.0
112.086601	12218560.0
113.071198	2502812.0
114.102898	3342261.0
115.086899	2515723.0
116.070297	92799832.0
116.080597	5978282.0
130.097305	41927112.0
130.1091	2251925.0
157.1082	9564915.0
158.092194	42823600.0
175.118805	241555200.0
175.145798	7129460.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120149
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120149
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120149
SCANS=4432
56.040401	1511658.0
60.055401	57621640.0
60.059299	7348118.0
68.049103	1859115.0
70.059998	7748430.0
70.064903	253583600.0
70.069702	29199250.0
70.071999	11097590.0
71.048897	5996060.0
72.080498	6819144.0
76.656998	1471827.0
88.075996	1902942.0
89.689903	1292201.0
97.0765	1563606.0
112.086601	4957885.0
114.102898	1653573.0
116.070396	51529840.0
130.097305	30483430.0
157.108093	5124896.0
158.0923	23606710.0
175.058304	6483640.0
175.118896	149498704.0
176.982101	1288103.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120152
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120152
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120152
SCANS=4433
53.634998	7847.129883
56.037701	7575.950195
59.048302	7998.850098
60.051601	116411.601562
60.055302	3244032.0
60.0592	569958.625
60.0611	122623.601562
70.059998	41147.519531
70.064796	1258738.0
70.069603	165086.59375
70.071899	44243.601562
72.080399	201596.0
72.085403	28988.710938
89.734703	7252.75
97.0756	73974.90625
98.059601	95254.140625
98.071899	9233.55957
112.086502	1030775.0
112.096298	75512.007812
112.100304	35709.058594
113.070602	155681.703125
114.102203	538391.125
114.112198	42435.570312
115.086197	369303.0
115.096199	28896.460938
116.070198	8008512.0
116.080498	586759.3125
116.084702	260142.90625
128.804001	8308.5
129.113907	17442.429688
130.097198	5400935.0
130.109299	327866.8125
130.114197	184753.5
131.128906	43343.328125
131.138702	8153.859863
133.096893	116619.601562
139.217606	8689.94043
140.081497	466444.8125
141.065598	69409.976562
156.6642	8858.389648
157.1082	8038553.0
157.1241	372687.8125
157.1306	269081.09375
158.092102	12546620.0
158.108398	580334.6875
158.114899	366567.90625
173.476395	17974.220703
175.118698	9795850.0
175.137695	386853.40625
175.145706	279373.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120154
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120154
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120154
SCANS=4434
52.0065	993127.625
60.055401	30058470.0
60.0592	4955548.0
62.733101	824030.625
70.064796	9631191.0
70.873299	928103.375
72.081001	1021425.0
73.986	1029168.0
74.3853	871536.875
89.267601	821006.875
112.086403	7420133.0
113.070297	994910.5
114.102203	3116670.0
115.086197	2595725.0
115.565598	1111599.0
116.070198	57080888.0
116.080498	4365981.0
120.347801	938489.125
130.097198	39840208.0
130.108902	1858068.0
133.0979	1275485.0
140.081604	3765118.0
143.7612	1114049.0
157.108093	60605120.0
157.123505	2304157.0
158.092102	95704704.0
158.108307	4114542.0
158.114899	2828977.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120156
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120156
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120156
SCANS=4435
60.055401	6003073.0
64.715401	749888.6875
70.064903	2863960.0
84.0084	877293.625
112.086899	2124306.0
116.070297	10049910.0
130.097198	8666181.0
140.946899	810870.375
157.1082	12436870.0
158.092194	20650790.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120158
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120158
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120158
SCANS=4436
60.055401	779231.375
60.058498	331968.5
60.148998	283755.40625
72.038399	277668.59375
116.070198	1303806.0
130.097305	839673.3125
157.1082	1179821.0
158.092102	1868955.0
176.522903	276172.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120160
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120160
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120160
SCANS=4437
53.5779	189181.90625
59.993301	193249.296875
60.0555	27148700.0
62.707901	181951.5
64.503403	215551.40625
68.049301	727839.875
69.986504	678471.875
70.064903	103360496.0
70.145897	628391.625
71.049004	2329269.0
71.965103	231779.703125
72.080597	3258141.0
73.063499	359286.0
88.0756	413151.09375
97.075798	414136.40625
97.297798	190463.40625
98.059898	639995.125
107.040703	193252.59375
112.0867	2979095.0
113.070801	324670.3125
114.102402	766309.8125
115.086601	673299.6875
116.070396	20009820.0
130.097305	8430953.0
130.1091	266328.09375
157.1082	998266.875
158.092407	6094450.0
175.118805	19660440.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120162
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120162
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120162
SCANS=4438
55.028702	265967.8125
55.0541	290643.5
55.341202	284841.0
55.433701	264652.8125
59.993599	283913.6875
60.055199	28730400.0
63.6917	306991.6875
68.049301	596995.625
69.982903	290440.09375
69.987	1403510.0
70.064697	120267200.0
70.145103	1012893.0
71.048698	2939657.0
72.080299	3897603.0
88.075203	404126.1875
97.0756	287466.0
98.059502	594523.875
112.086403	2669640.0
114.102203	414475.59375
115.086098	551853.8125
116.070099	19340070.0
130.097107	8860527.0
133.096298	295508.09375
157.1082	943477.5
158.092194	5466006.0
175.118607	18730600.0
192.011902	284812.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120164
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120164
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120164
SCANS=4439
58.1171	308182.5
60.055401	33015600.0
65.2425	313152.3125
68.0494	719375.875
69.9851	445543.09375
70.064903	116505400.0
71.048897	2598684.0
72.080498	3963668.0
97.0765	412728.3125
98.0597	722644.375
112.0867	2941044.0
114.102402	738859.3125
115.086502	701233.875
116.070503	23449840.0
130.097504	9961881.0
157.108307	1405845.0
158.092499	7358686.0
173.515503	393259.0
175.119202	23061080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120166
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120166
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120166
SCANS=4440
60.055302	27298630.0
64.259102	360050.3125
68.049301	661298.625
69.985603	399265.5
70.064697	111728200.0
70.071602	2997358.0
71.048698	2541594.0
72.080299	3456436.0
83.135498	324830.3125
88.0755	337874.8125
97.075798	602531.875
98.0597	740293.875
100.181297	361971.0
107.3722	322094.09375
112.086502	3049306.0
114.102203	440690.40625
115.086403	629505.6875
116.070198	17831130.0
130.097107	9309769.0
157.108093	773007.8125
158.092407	5187147.0
159.432999	294378.40625
173.515503	464070.90625
175.118698	16858160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120168
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120168
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120168
SCANS=4441
60.055302	19608230.0
62.733101	336087.3125
68.048897	540525.0
69.986702	505596.0
70.064697	85465832.0
70.145699	422837.8125
71.048798	1893738.0
72.080399	2075006.0
98.059898	526494.8125
112.086502	1925088.0
114.102699	511814.6875
116.070198	12555640.0
130.097198	6118361.0
139.411194	282489.6875
157.108307	552136.375
158.092407	3733196.0
173.500107	345655.0
175.118805	11928980.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120169
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120169
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120169
SCANS=4442
51.2309	68409.023438
60.055302	20238340.0
60.060699	603832.1875
68.559303	59033.378906
70.064697	5567909.0
72.080399	918766.3125
74.110497	68416.203125
79.420097	59737.320312
97.075699	224929.40625
98.0597	389345.1875
111.292099	78850.476562
112.086403	3073596.0
113.070602	594902.875
114.102097	1813547.0
115.086098	1147686.0
116.070099	26496900.0
127.178596	67372.039062
129.113998	78375.320312
130.097107	15662440.0
131.128799	128167.398438
133.096695	456007.8125
140.081406	1084212.0
141.065308	164283.203125
149.430695	65104.539062
157.1082	17206990.0
158.092194	30550580.0
173.617203	77831.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120171
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120171
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120171
SCANS=4443
54.260201	342635.59375
60.055302	28100570.0
62.4431	372787.09375
70.064697	7473256.0
72.080399	1564372.0
72.846901	308176.8125
88.408501	369484.09375
89.246902	312036.59375
95.416199	308375.3125
112.086601	3944278.0
113.070602	680228.875
114.102203	1972939.0
115.086197	1797520.0
116.070198	34305712.0
130.097198	20441090.0
131.409393	365582.1875
133.097198	487035.5
140.070099	364501.09375
140.081696	1717282.0
143.144196	336138.1875
157.108307	25235830.0
157.183807	337212.3125
158.0923	38838600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120173
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120173
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120173
SCANS=4444
54.3526	340102.8125
58.468399	369508.1875
60.055302	13119330.0
70.064697	3307303.0
72.080399	782889.3125
78.066101	350569.09375
98.059998	362757.6875
112.086502	1990365.0
114.102303	1131460.0
115.085999	914913.875
116.070099	17683950.0
118.5037	373839.1875
130.097198	10742640.0
136.017593	359771.6875
140.081497	833044.8125
157.108093	12811100.0
158.092102	20547940.0
173.498398	511490.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120175
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Arginine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120175
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120175
SCANS=4445
60.055302	6906277.0
70.064697	2083009.0
72.080597	315574.8125
82.728798	208297.296875
111.691299	217462.703125
112.086601	948929.125
114.102203	612597.625
116.070099	9378846.0
130.097198	4660645.0
140.081497	429433.0
157.108093	6690885.0
158.092194	10131110.0
180.826706	203227.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120177
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120177
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120177
SCANS=4446
50.015301	154319.0
51.023102	483883.0
52.030899	54576.808594
53.002602	87489.476562
53.038898	76929.226562
55.017799	327534.3125
55.054298	65590.6875
63.0229	628089.625
64.030998	108081.101562
65.034103	899343.625
65.038399	26256210.0
65.042801	3372430.0
65.0448	1068602.0
66.046204	128572.601562
67.0541	316150.8125
68.025803	62277.730469
77.038597	974197.8125
77.043999	86886.507812
78.046303	195119.90625
79.054199	7083691.0
79.059898	690306.625
79.0625	280076.0
80.061996	3390539.0
80.067902	335097.09375
80.070602	96445.101562
81.034203	93789.289062
81.070099	75595.257812
82.041603	99617.703125
89.038597	655950.8125
90.046501	1185122.0
90.801102	65954.5625
91.0541	162371104.0
91.061302	13860540.0
91.064301	5879704.0
92.026001	59586.859375
93.033501	200000.5
93.069801	374539.09375
94.041199	211428.5
95.049004	13407600.0
95.056702	997998.5
95.059799	496891.5
95.085999	114129.296875
102.046097	104013.101562
103.054199	1085743.0
103.062401	83456.796875
105.044701	1811023.0
105.053398	110968.898438
105.069801	542637.5
107.049103	3089322.0
107.057999	192398.40625
108.0569	3204959.0
108.066299	208526.90625
109.064796	167913.90625
111.0439	56687.699219
118.041397	1084463.0
119.049103	50426432.0
119.059799	2896900.0
119.064003	1691983.0
120.057098	348894.90625
121.028801	113945.296875
121.065002	215428.203125
123.045097	78373.859375
123.080498	1407823.0
123.091499	59341.46875
133.064896	229563.0
133.076706	134545.59375
135.044098	684475.125
136.052002	12035190.0
136.065094	522569.0
136.070404	368482.40625
137.059799	3421038.0
137.078705	80270.90625
151.0755	172878000.0
151.0905	7272414.0
151.096893	5445231.0
168.102203	1173973.0
202.0784	927.27002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120179
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120179
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120179
SCANS=4447
50.015301	146456.59375
51.0229	524200.3125
52.030899	107554.796875
53.002399	70328.046875
53.307098	64254.460938
53.565399	70090.59375
55.017601	332920.09375
55.054199	71752.078125
63.022701	532607.6875
64.030502	95478.28125
65.033897	951031.875
65.0382	28200890.0
65.042503	3698615.0
65.044601	1117530.0
66.045998	179124.5
67.053802	315154.8125
77.0383	764001.3125
78.046204	235785.59375
78.051498	67113.1875
79.053802	7834470.0
79.059601	834014.375
79.062202	238483.703125
80.061699	3505210.0
80.067596	355103.90625
81.033798	67955.890625
82.041	146229.59375
89.038399	575423.0
90.046097	1162756.0
91.053802	175193200.0
91.060898	15459340.0
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92.024803	116541.0
93.032997	230607.59375
93.069397	405948.3125
94.040802	219274.5
95.048698	14621660.0
95.056297	1168541.0
95.059502	478221.6875
95.085602	140702.09375
102.046204	89036.929688
103.053802	1150929.0
105.044296	2123922.0
105.052902	112443.796875
105.069504	754971.0
107.048698	3441033.0
107.057602	252430.703125
108.056602	3688794.0
108.065903	230092.5
109.064301	211479.0
110.035202	64764.609375
118.040901	1103678.0
119.048698	57241360.0
119.059402	3444999.0
119.063599	1801643.0
120.056602	379226.6875
121.027802	181245.59375
121.064301	256271.90625
123.080101	1640381.0
133.064407	220547.0
133.076096	141466.296875
135.043594	843901.375
136.051498	13984190.0
136.064606	648042.3125
136.069702	400426.09375
137.059296	4078395.0
137.072296	207175.296875
151.074905	215291904.0
151.089905	9289400.0
151.096405	6570695.0
151.620499	67205.84375
168.101593	1394695.0
190.802094	71171.9375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120180
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120180
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120180
SCANS=4448
50.015301	215062.703125
51.0229	475894.3125
53.002399	131024.898438
55.017601	468382.90625
55.054001	91670.992188
62.0149	119234.796875
63.0228	552545.1875
64.0308	123569.296875
65.033997	957386.125
65.0382	28750860.0
65.042603	3721478.0
65.044601	1036109.0
66.046303	129557.601562
67.054001	301456.5
77.038399	816521.375
78.046097	219116.0
79.053902	7497346.0
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80.061699	3868313.0
80.067703	374711.8125
81.033897	87131.632812
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102.046501	94202.742188
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118.041	1249567.0
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120.056503	423458.59375
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123.080101	1910598.0
128.047897	68113.320312
133.064407	230500.0
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135.043701	610982.3125
136.051605	15041210.0
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137.059402	4407692.0
137.072403	221925.296875
150.534897	110211.601562
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151.089996	9467457.0
151.096298	6424107.0
151.620102	117092.0
168.101807	1501890.0
195.798096	71550.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120182
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120182
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120182
SCANS=4449
50.015301	182379.0
51.023102	489058.90625
52.030998	85060.0625
53.038898	119032.296875
55.017799	357993.1875
55.263699	69383.742188
63.022999	762021.6875
65.034203	917956.3125
65.038498	28074010.0
65.042801	3615647.0
65.044899	1151303.0
66.046799	80761.109375
67.0541	311970.3125
72.668098	69199.929688
77.038597	774843.3125
78.046402	225202.40625
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80.061996	3436435.0
80.068001	291443.3125
81.0336	71834.632812
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103.054199	1144983.0
105.0448	2165834.0
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149.060699	76917.476562
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151.090607	8558487.0
151.097	6426380.0
151.6203	109723.101562
168.102402	1357918.0
197.412704	75143.21875
202.078201	854.02002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120184
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120184
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120184
SCANS=4450
50.015301	136702.40625
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151.096405	5580502.0
168.1017	1080090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120186
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120186
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120186
SCANS=4451
51.023399	18994.050781
52.0313	23441.789062
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63.023399	12701.370117
65.039101	40659.46875
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79.017502	9204.549805
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107.0504	14698.44043
119.049202	23327.689453
136.0522	62870.421875
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168.101898	6958131.0
168.119705	270724.5
168.127197	200867.59375
173.474197	13969.990234
202.077698	1268.839966
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120188
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120188
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120188
SCANS=4452
51.0233	46614.410156
52.031399	60893.070312
65.038902	70234.367188
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107.050201	41678.5
136.052094	141057.203125
151.074997	152913408.0
151.090302	7202965.0
151.096603	4465739.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120189
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120189
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120189
SCANS=4453
91.054604	65429.070312
95.544502	24395.910156
151.075104	46736460.0
151.090393	2121981.0
151.096497	1376113.0
205.309692	22502.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120191
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120191
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120191
SCANS=4454
50.015301	106245.296875
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202.078705	476.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120193
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120193
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120193
SCANS=4455
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160.075806	138737.203125
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173.516495	88165.960938
202.079605	503.619995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120195
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120195
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120195
SCANS=4456
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119.209	107667.0
119.227898	299976.3125
119.403	82153.703125
119.4123	107769.203125
120.057098	320049.5
121.0289	90330.507812
121.064903	126459.296875
123.080498	1632834.0
133.064697	207162.5
133.075699	95314.382812
135.044098	622433.8125
136.051895	11441850.0
137.059692	2741147.0
150.5578	188539.296875
150.572906	149502.203125
150.803894	224142.296875
150.828003	374148.90625
150.840103	387313.8125
150.854401	61260.371094
150.867401	87917.0625
151.0755	126132000.0
151.251205	66182.09375
151.265305	65385.789062
151.290894	99916.320312
151.303207	149187.59375
151.331406	579239.875
151.580307	165644.90625
151.595398	161279.203125
160.076202	199856.09375
168.101898	236891.296875
202.078506	336.339996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120197
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120197
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120197
SCANS=4457
50.015202	100345.703125
51.0229	529991.1875
51.159599	60208.300781
52.030701	77882.890625
53.0387	113550.5
54.393501	53454.46875
55.017799	460739.1875
55.0541	131255.296875
63.0229	638595.375
64.030998	104519.0
65.038399	37439360.0
66.046402	151454.59375
67.0541	389644.5
77.038399	2111344.0
78.046303	198050.796875
79.0541	8507508.0
80.061897	4069648.0
80.066597	50843.789062
80.069901	95995.65625
81.032997	84480.15625
81.069702	68697.75
82.041397	92778.6875
89.038597	594995.8125
90.046303	1169624.0
90.816299	173682.296875
90.906303	65481.980469
91.054001	195523296.0
91.2929	200049.296875
93.033302	234056.09375
93.069702	377293.1875
94.041	203914.203125
95.048897	15614520.0
95.085503	177123.90625
103.0541	1281302.0
105.044701	1611017.0
105.069801	766208.125
107.049004	3320136.0
108.0569	3624949.0
109.0644	103717.601562
118.0411	1133859.0
118.065697	68319.773438
119.049004	56266352.0
119.406502	73425.390625
120.0569	341286.8125
121.028503	65211.160156
121.064903	274646.40625
123.080299	1691568.0
132.080002	80904.742188
133.064499	241453.703125
133.074997	86913.460938
135.043793	535627.1875
136.051804	11558320.0
137.059601	2935893.0
150.565598	102084.0
151.075302	146797104.0
151.586395	113914.601562
160.076294	127071.398438
168.101593	271187.3125
202.078796	406.140015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120198
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120198
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120198
SCANS=4458
50.015202	67752.242188
51.022999	396551.3125
52.030899	48918.511719
53.0387	67641.953125
55.017899	296005.09375
55.0541	78661.523438
62.015499	61643.378906
63.0229	554704.375
63.714199	55879.289062
64.968399	198065.40625
65.038498	30532900.0
65.042503	978611.6875
65.110901	184641.0
65.185204	61797.921875
66.046204	104740.398438
67.0541	350037.5
77.038597	1577492.0
78.046402	169306.40625
78.959297	67466.867188
79.054199	6977834.0
80.061996	3334048.0
80.067299	76321.546875
81.033401	90563.710938
82.041496	80959.046875
88.683197	53794.160156
89.038696	480495.09375
90.046501	991431.375
90.812202	173467.5
90.819702	133806.0
90.905602	68455.351562
90.9272	145133.40625
90.9384	994176.1875
90.944099	62711.71875
90.9534	54043.839844
90.965897	80035.429688
91.054199	163154304.0
91.148102	119549.203125
91.162804	151507.296875
91.174202	886111.875
91.1782	269172.5
91.2901	123511.398438
91.297203	207491.703125
93.033501	198884.90625
93.069801	343663.0
94.041199	213205.703125
94.924599	76409.828125
95.049103	12592860.0
95.086098	125112.0
103.054298	981062.3125
104.154503	58611.488281
105.044899	1506025.0
105.07	664642.0
107.049202	3121749.0
108.057098	2965059.0
109.064697	149003.0
118.041496	991044.8125
118.065903	65329.679688
118.876099	237389.703125
119.049301	46151408.0
119.228401	210304.90625
120.056999	249498.796875
121.028	76668.632812
121.065201	172005.203125
123.044601	86930.953125
123.080597	1391591.0
133.065094	161794.40625
135.044205	546220.125
136.0522	10151620.0
137.059906	2383557.0
143.133499	58995.550781
150.559296	115909.703125
150.805298	87575.773438
150.828201	537312.3125
151.075699	112632096.0
151.305496	83326.09375
151.332306	442162.3125
151.5811	115972.703125
151.594299	111783.203125
152.078796	65609.53125
158.112396	53699.570312
160.076706	169055.5
168.102493	169237.296875
202.078903	590.950012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120200
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120200
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120200
SCANS=4459
51.023201	48013.28125
51.3713	34411.011719
52.6796	37630.320312
68.253098	101311.296875
77.039299	50019.058594
79.054703	64763.960938
91.055099	219929.796875
95.049004	124243.203125
119.049301	183402.203125
136.052505	155086.203125
150.569397	114064.398438
151.0755	241623392.0
151.584	108837.0
168.102203	4235032.0
202.077698	960.919983
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120201
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120201
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120201
SCANS=4460
51.023399	38238.609375
52.0312	44850.261719
57.3591	39207.890625
59.1703	39402.121094
65.038902	65859.8125
68.230202	68002.671875
75.587898	38163.941406
77.0392	68088.257812
79.054703	63411.589844
91.054802	240184.0
95.048798	131694.296875
103.0541	44382.398438
107.049004	56767.960938
119.049103	157217.203125
136.052399	125151.398438
150.557602	103701.601562
150.571701	79622.921875
150.822601	135250.703125
150.837601	104116.796875
151.075195	230260608.0
151.340302	277675.90625
151.581406	100803.296875
151.595596	106682.898438
168.101807	6185613.0
202.077606	738.109985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120203
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120203
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120203
SCANS=4461
65.039101	70431.617188
68.237801	60338.589844
77.039398	71569.546875
79.054802	104880.796875
91.054901	253167.40625
95.048599	157323.0
119.049301	175495.90625
136.052399	154855.09375
150.558701	275269.3125
150.574402	168792.0
150.789902	77728.65625
150.819595	186365.296875
151.075302	273728384.0
151.345795	270731.5
151.579697	126747.796875
151.594803	294821.09375
156.160706	64737.039062
168.101898	4527999.0
202.078094	658.190002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120205
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120205
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120205
SCANS=4462
51.504101	49086.101562
57.601299	54409.738281
65.039398	44666.898438
66.416603	48481.390625
68.283203	45551.179688
69.0569	44307.289062
91.055199	192157.796875
95.049301	126488.898438
119.0495	163593.40625
136.052597	145518.40625
150.572006	112024.296875
150.819901	170584.59375
151.0755	220093600.0
151.2995	57230.570312
151.341599	192104.90625
151.360397	48507.328125
151.581406	93810.226562
151.595703	103385.796875
168.102097	640683.5
202.0784	994.080017
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120206
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methoxytyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CCN
INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120206
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120206
SCANS=4463
91.054298	109896.601562
119.049004	56945.128906
150.571793	57542.941406
150.820694	67536.296875
151.075104	125835000.0
151.346405	65300.070312
151.581604	58315.011719
151.593399	55622.878906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120208
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120208
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120208
SCANS=4464
52.018398	10207.849609
54.034	66789.023438
55.0177	535655.375
55.021099	81447.453125
55.039101	10093.070312
55.041901	9904.94043
56.049301	574482.6875
56.052799	87407.539062
60.0443	12262.040039
66.0336	33895.960938
66.0373	11217.450195
67.041603	29674.439453
68.049202	966333.875
68.053902	129138.796875
68.056	38702.820312
69.044502	48780.960938
72.044098	140142.40625
74.023697	13610.080078
78.0336	14418.339844
81.044502	625043.1875
81.050598	58596.78125
82.052399	885015.875
82.058502	80084.34375
82.060997	33076.410156
83.060097	6561714.0
83.066399	693002.625
83.069199	225487.59375
84.044296	23127.060547
90.054604	52904.109375
93.044502	4660390.0
93.051903	423194.90625
93.055	154881.5
95.060097	6738038.0
95.067703	598977.125
95.071098	222287.0
96.0438	20865.070312
97.038803	13306.070312
105.044296	79367.351562
107.060402	22227.710938
109.063301	88207.640625
109.0765	20467.349609
110.070999	58539640.0
110.080399	4160791.0
110.084396	1918250.0
111.055	379867.1875
111.074402	51539.640625
112.0867	294167.8125
112.096603	19281.859375
119.059898	35439.199219
121.039597	86128.890625
122.071098	6544413.0
122.082199	385569.40625
122.086502	212487.203125
124.086899	48893.570312
134.070999	81443.78125
135.055099	40064.859375
136.050598	39214.078125
136.086807	280739.5
137.072006	22774.490234
138.066101	491720.5
139.050095	94086.296875
146.071106	728269.125
147.056305	23535.710938
148.087204	45409.679688
152.081802	1328346.0
152.097198	54341.429688
152.102905	35246.589844
154.061096	63915.269531
156.076599	13997630.0
156.0923	638838.8125
156.098694	431895.09375
164.081802	3164754.0
164.098694	124193.398438
164.105392	92085.070312
164.114807	30185.880859
166.097504	78355.90625
180.076797	2143308.0
180.096298	68811.40625
180.103897	57302.878906
181.108398	3473876.0
181.127899	118581.296875
181.135696	99069.921875
182.092102	81865.46875
192.076706	764999.375
198.087296	688228.625
202.077805	506.329987
209.103394	1005484.0
209.138702	30111.380859
210.087296	9042891.0
210.122894	238143.09375
227.113907	5245290.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120210
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120210
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120210
SCANS=4465
52.899502	33722.878906
54.033901	122179.101562
55.0177	906637.3125
55.021099	128577.0
55.041698	33526.179688
56.049301	893701.3125
56.052799	124706.0
64.295898	37056.148438
66.033897	56193.441406
67.041702	45154.398438
68.037102	56996.800781
68.049202	1397840.0
68.053902	173655.09375
69.044899	81366.960938
72.044098	251347.90625
74.023399	44126.25
79.022499	35775.269531
81.044502	998558.625
81.0504	77819.476562
82.052399	1445141.0
82.058403	128139.898438
83.059998	10573830.0
83.066299	988190.625
83.069099	399093.3125
90.054604	73630.453125
93.044502	8268012.0
93.051804	689376.8125
93.054901	309111.90625
95.060097	11794440.0
95.067703	941316.1875
95.070999	395936.09375
96.197601	42100.679688
105.044296	128945.601562
109.0634	174610.296875
109.076599	51958.839844
110.070999	114156200.0
110.080299	7482072.0
110.084297	3886109.0
110.409698	52694.53125
111.055	697302.375
111.074997	87139.429688
112.086601	582387.125
119.060204	65589.476562
121.039597	140598.40625
122.070999	13632300.0
122.082001	719080.875
122.086502	477495.59375
124.086899	129383.296875
134.070908	136351.296875
135.055603	87518.773438
136.050995	68223.90625
136.0867	601743.3125
137.071594	48293.78125
138.065994	1888222.0
139.050003	191639.90625
146.071106	1836862.0
146.085297	55787.949219
147.056305	61211.96875
148.087204	133798.09375
152.081802	3348491.0
152.096497	122863.101562
154.060806	272485.59375
156.076599	35761980.0
156.092102	1458421.0
156.098907	1155093.0
164.081802	8156310.0
164.098495	281333.59375
164.105698	264048.0
166.097504	242265.5
180.076797	6021965.0
180.096207	189372.296875
180.103897	156410.296875
181.108398	9638043.0
181.136002	266630.0
182.0923	180519.203125
192.076706	2310910.0
198.087296	1947134.0
209.1035	2988936.0
210.087402	26356490.0
210.123093	697627.375
227.113998	15805610.0
227.446701	45032.699219
228.120102	46716.421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120212
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120212
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120212
SCANS=4466
54.034199	80621.203125
55.017799	771524.375
55.021	97870.882812
56.049301	920089.8125
56.052799	121092.796875
63.052101	46689.171875
67.042	43556.679688
68.049202	1295630.0
68.053802	167526.203125
69.044701	104120.101562
71.350899	44566.371094
72.044098	255495.09375
74.453102	40476.710938
81.044601	1085410.0
81.0504	79884.726562
82.052399	1251918.0
82.058296	95736.726562
83.060097	10392090.0
83.066399	1037350.0
83.069099	348918.5
86.3965	51617.140625
90.054802	65840.632812
93.044502	7469356.0
93.051903	650792.875
93.055	274893.3125
95.060097	11111970.0
95.067802	932345.375
95.071098	365125.59375
105.044403	150358.296875
109.063202	149003.796875
110.070999	107001104.0
110.080498	7393711.0
110.084396	3512278.0
111.055099	664583.5
111.075401	88296.109375
112.086601	417575.8125
119.060799	89594.03125
121.039497	159525.703125
122.071098	12173110.0
122.0821	686511.625
122.086601	422858.3125
124.087303	112476.101562
134.071198	126467.101562
135.055801	85985.992188
136.050903	94536.09375
136.086807	636745.875
138.065994	1783625.0
139.050095	195106.296875
139.206696	47514.058594
146.071198	1616548.0
147.056503	76016.367188
148.087006	131732.59375
152.081802	2943390.0
152.096603	121668.898438
154.060699	268103.40625
156.076706	32693820.0
156.0923	1359247.0
156.098907	1035584.0
164.081802	7769091.0
164.098495	286694.8125
164.105698	222168.296875
166.097702	238051.796875
180.076797	5356123.0
180.095703	187946.296875
180.104095	153319.703125
181.108398	9063174.0
181.127701	303712.40625
181.1362	259955.5
182.092194	192925.5
192.076797	1993131.0
198.087494	1948309.0
209.1035	2842604.0
210.087494	24560040.0
210.123306	642623.8125
227.114105	15259940.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120214
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120214
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120214
SCANS=4467
54.0341	91343.046875
55.0177	627178.375
55.020901	56981.429688
56.049301	667782.3125
56.052601	84656.382812
66.033798	41539.628906
68.049202	962464.6875
68.053703	113928.0
69.044998	56131.550781
72.044197	224366.59375
81.044502	774928.625
81.050301	61798.609375
82.052399	1044625.0
82.058197	81124.796875
83.059998	7140216.0
83.066299	683593.125
83.069099	242879.203125
93.044403	5414917.0
93.051804	451505.1875
95.059998	8349949.0
95.067703	633569.3125
95.0709	287624.6875
104.646301	44500.640625
105.044701	46033.328125
109.063004	139751.09375
110.070999	79454008.0
110.080399	5226105.0
110.084297	2602361.0
111.055	492572.0
111.0746	107857.101562
112.086601	371746.40625
121.040497	97772.578125
122.070999	9253441.0
122.082001	496726.1875
122.086502	315660.6875
134.071304	82776.328125
135.055206	52426.621094
136.050903	62730.851562
136.086594	376977.8125
138.065994	1380230.0
139.0504	144183.59375
146.070999	1198250.0
146.0849	56348.949219
147.055801	51419.789062
148.087601	58264.789062
152.081696	2240512.0
154.060806	189588.203125
156.076599	24416310.0
156.092102	981628.125
156.098907	759758.1875
164.081696	6096691.0
164.098495	215453.0
164.105301	186270.796875
166.097595	154736.296875
180.076706	3962720.0
180.095596	130891.101562
181.108307	6639208.0
181.127701	213787.90625
181.135895	184774.203125
182.0923	172267.0
192.076706	1536472.0
198.087296	1439145.0
209.103302	1970254.0
210.087402	18202170.0
210.123306	472270.09375
211.090302	52814.441406
227.113998	11415370.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120216
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120216
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120216
SCANS=4468
54.033901	41039.480469
54.599499	23616.0
55.0177	243158.5
56.049301	232976.203125
68.049202	386498.8125
72.044098	76512.9375
72.0485	29949.830078
81.044403	256803.203125
82.052299	429688.8125
82.058197	41714.679688
83.059998	3044988.0
83.066299	290307.8125
83.069	107894.601562
93.044403	2340059.0
93.051804	188546.0
95.059998	3315277.0
95.067703	261580.0
95.070801	107579.296875
105.044403	36978.921875
109.063301	55121.550781
109.734398	25704.599609
110.0709	32279430.0
110.080399	2051664.0
110.084198	1111775.0
111.055	197603.90625
111.074997	54219.949219
112.086601	133424.796875
121.040001	52934.0
122.070999	3820289.0
122.082001	207263.296875
122.086502	113482.703125
129.417694	29153.390625
134.070999	39198.351562
136.086594	180552.0
138.065903	549036.875
139.050293	47622.109375
146.070999	562842.8125
148.087204	37856.75
152.081604	949944.8125
154.060898	88284.210938
156.076508	9947354.0
156.092102	391425.0
156.098907	318334.8125
164.081696	2268622.0
164.098495	76495.421875
164.105606	52846.46875
166.098297	59895.339844
180.076599	1582504.0
180.095596	52280.148438
181.108307	2642358.0
181.127396	87574.84375
181.136002	75763.023438
182.091904	70809.398438
192.076706	637819.5
193.608795	28159.720703
198.087296	579061.875
209.103302	984246.875
210.087296	7876803.0
211.090302	30911.869141
227.113998	5029355.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120219
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120219
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120219
SCANS=4469
68.0373	22895.529297
74.140999	18415.800781
81.0457	66724.5625
82.053497	101862.898438
83.0606	30298.830078
90.055199	34679.710938
93.044701	85320.5
94.053101	19865.179688
95.061401	78086.046875
110.070999	13297470.0
110.080399	955062.5
110.084396	439736.3125
122.071297	68957.3125
138.065994	2143162.0
138.079102	109841.203125
138.084198	66237.953125
152.081696	704727.625
152.096405	36070.859375
154.060898	294746.40625
156.076599	9443995.0
156.092102	418992.59375
156.098801	304414.0
164.081696	432352.8125
165.090607	25247.689453
166.097198	49406.898438
180.076706	9608456.0
180.095795	347183.90625
180.104095	300176.6875
181.108307	3102868.0
181.127701	112962.796875
181.136002	99809.101562
182.0923	301547.09375
192.076706	2046313.0
192.107498	58369.488281
198.087296	1152352.0
209.1035	11989100.0
209.139099	319460.3125
210.087296	63192960.0
210.123093	1638145.0
227.113998	7768093.0
228.117004	111486.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120221
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120221
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120221
SCANS=4470
81.045998	37108.300781
82.053398	56571.050781
83.060501	24749.839844
90.055199	21384.0
93.044998	41705.890625
95.061096	22564.320312
110.070999	5828006.0
110.080498	428995.59375
110.084396	183069.40625
138.065994	1102712.0
138.085007	32058.529297
152.081802	195266.40625
153.494293	21189.289062
154.060898	122746.601562
156.076599	3996664.0
156.092194	193178.5
156.098999	123657.296875
164.081604	65641.03125
173.497894	42310.710938
180.076706	3906280.0
180.095795	162147.90625
180.104202	118374.398438
181.108307	1022233.0
181.127701	47130.058594
182.092499	145023.90625
192.076599	766009.125
198.087296	485170.8125
209.103394	6409851.0
209.138702	168772.203125
210.087296	30312010.0
210.122894	754502.625
211.090698	32892.351562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120222
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120222
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120222
SCANS=4471
61.401001	9018.490234
63.9104	7085.399902
68.830101	8807.780273
110.0709	615430.625
110.080498	53762.800781
116.583298	8654.299805
138.065796	114393.296875
152.081696	17359.310547
154.061493	13324.870117
156.076508	392198.8125
173.0233	8027.290039
174.955307	8925.469727
180.076599	385147.09375
180.095795	17839.480469
181.1082	87561.539062
182.093201	17504.890625
184.471298	9026.980469
192.076508	69506.59375
198.086807	47291.101562
199.727997	8051.609863
209.103302	725314.625
210.087296	3226610.0
210.111893	100454.703125
210.122696	81630.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120224
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120224
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120224
SCANS=4472
50.0028	110613.0
55.017799	878026.8125
56.0495	784457.3125
68.049301	1367057.0
72.044098	242627.796875
81.044601	835061.8125
82.052399	1362874.0
83.060204	9473292.0
84.377296	114101.601562
93.044601	7092572.0
95.060204	10242090.0
108.465897	110595.0
109.0634	122561.296875
109.756798	128524.398438
109.915703	203892.5
110.071098	88244912.0
110.2323	366653.09375
110.386299	112922.703125
111.055099	554527.6875
112.086601	346152.8125
122.071098	9026829.0
136.086502	347447.5
138.065994	491630.1875
139.049805	194626.703125
146.071198	1246106.0
152.081802	1949353.0
156.076706	19751490.0
164.081696	5113417.0
166.098007	130462.601562
180.076706	1866258.0
181.108307	4136503.0
192.076797	868527.0
198.087708	524857.6875
204.685196	118026.601562
209.103699	450288.0
210.087296	6348198.0
221.260895	135808.703125
227.113693	1735775.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120226
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120226
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120226
SCANS=4473
50.506802	251656.5
55.017899	1352866.0
56.049599	1038121.0
59.367298	261905.59375
64.599503	247841.203125
67.634697	252829.203125
68.0494	1933695.0
68.229897	266377.40625
78.815697	269965.3125
81.044701	1041408.0
82.052597	1230082.0
83.060303	11969460.0
93.044701	8575128.0
93.051598	335878.6875
95.060303	13029470.0
109.916397	357792.1875
110.071297	118995104.0
111.055	554826.875
112.087196	484610.09375
112.5159	263641.1875
122.071297	12665170.0
134.070694	268067.5
136.086594	439689.1875
138.066696	643672.875
146.071396	1674446.0
147.313705	289079.3125
152.081802	2914354.0
156.076904	28610820.0
164.082001	6402938.0
180.076797	2564095.0
181.108398	6095298.0
192.076996	1189836.0
198.087601	907192.125
209.103394	921839.3125
210.087494	8927340.0
227.113693	2431239.0
229.778305	274100.6875
231.729004	256865.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120228
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120228
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120228
SCANS=4474
51.017601	349504.09375
55.017502	1634401.0
56.049099	1430594.0
68.049004	2102136.0
70.518097	320354.09375
78.780403	311094.0
81.044296	1064014.0
82.052002	1746629.0
83.059799	13579850.0
93.044197	10142820.0
95.059799	14768770.0
109.915001	297052.40625
110.070702	140807008.0
110.229698	348105.59375
111.054703	679526.375
112.086197	734427.3125
121.038498	394105.6875
122.070702	14176960.0
134.897095	354840.90625
136.086197	623982.8125
138.065903	806960.8125
146.070694	1623787.0
152.081299	3554034.0
156.076294	31276620.0
164.081406	7904839.0
180.076294	3410556.0
181.107895	5974358.0
182.091003	319826.0
192.076797	1721670.0
198.087097	732606.3125
209.102707	686015.0
210.087097	10316210.0
227.113403	2930582.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120229
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120229
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120229
SCANS=4475
55.017899	830150.3125
55.667301	361365.09375
56.049599	820276.125
63.091301	364917.5
68.049202	1822470.0
69.353104	399167.8125
75.6875	392977.09375
79.016098	404588.59375
81.044403	1275627.0
82.052399	1568210.0
83.059998	11167260.0
93.038597	613867.125
93.044403	8601795.0
95.059998	12797410.0
109.921097	1868702.0
110.070999	110126800.0
110.196098	524831.1875
110.216797	862399.0
110.226402	1730886.0
111.055298	786918.3125
122.070999	10728150.0
136.087494	465336.09375
138.066193	850407.125
143.775299	402200.8125
146.070801	1257308.0
152.081497	3051736.0
156.076599	24275480.0
164.081696	5869230.0
180.076706	2613360.0
181.108307	5195557.0
192.076599	1178248.0
198.088104	432842.1875
209.102798	1217101.0
210.087494	7110803.0
227.113495	1640996.0
231.986496	393899.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120232
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120232
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120232
SCANS=4476
55.017601	461363.90625
56.049198	350383.6875
68.049103	1011323.0
81.044296	372925.90625
82.052101	826699.375
83.059898	5375724.0
93.044197	3683211.0
95.059898	5574274.0
104.1418	270211.6875
110.070801	58824100.0
110.2295	454002.09375
112.086601	341619.3125
122.070801	5942932.0
128.062805	328661.1875
138.065399	419102.8125
146.070694	808541.3125
152.081406	1549924.0
156.076401	14560200.0
164.081299	3422383.0
180.076294	1684227.0
181.108093	2906229.0
192.076797	695711.125
198.087296	404403.40625
206.911301	311766.09375
209.103699	309052.40625
210.087097	5120450.0
213.811203	332044.8125
227.113907	1159990.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120233
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120233
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120233
SCANS=4477
60.487801	9309.589844
81.045502	19473.830078
82.053497	45983.578125
83.060303	32441.919922
90.054703	29336.25
92.254097	9963.150391
93.044701	53245.960938
95.061096	26206.210938
110.070999	9786227.0
122.071198	66667.507812
138.065994	1417007.0
152.081802	519168.3125
154.061096	142569.203125
156.076706	5743418.0
164.081802	341579.1875
165.091003	12899.540039
166.097504	32195.230469
180.076706	5440863.0
181.108307	1770247.0
182.092102	169938.796875
192.076904	1229058.0
198.087402	587430.625
209.103607	5753574.0
210.087296	31844710.0
210.933594	19940.390625
211.088593	10832.69043
227.113998	7817053.0
228.117096	107115.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120235
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120235
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120235
SCANS=4478
73.149101	199283.5
96.994598	190980.40625
110.071297	34269100.0
138.066101	5706659.0
152.081696	540881.3125
154.061096	492492.09375
156.076797	17913410.0
180.076706	17291850.0
181.108307	4146700.0
182.092407	799536.8125
187.836594	227339.296875
192.076996	2821354.0
193.128296	211499.59375
198.087402	2082102.0
199.049896	219224.703125
209.103394	30727860.0
210.087296	134978400.0
210.917694	215396.796875
233.891205	224661.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120237
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120237
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120237
SCANS=4479
64.244102	367465.8125
76.615303	401930.3125
86.173401	399607.5
110.070999	19582270.0
138.065903	3732998.0
145.293396	318501.6875
152.081497	378769.40625
156.076599	10625120.0
180.076599	10920850.0
181.107895	2359120.0
192.077194	1504058.0
198.087494	1065434.0
209.1035	18178680.0
210.087402	82150032.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120239
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Carnosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120239
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120239
SCANS=4480
68.174698	207238.59375
90.873703	193751.5
95.444199	233933.40625
110.0709	5963600.0
123.047096	198727.203125
130.998596	227961.40625
138.065903	1219538.0
142.039993	203971.203125
148.462906	209657.59375
156.076599	3165889.0
180.076508	3078856.0
181.108795	463164.0
192.077194	506580.5
198.087296	495271.40625
209.103104	5612793.0
210.087204	25171220.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120241
PEPMASS=190.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homocitrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120241
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120241
SCANS=4481
53.038601	33727.5
54.033699	149800.0
54.036999	20133.789062
55.017799	61376.609375
55.0541	558315.8125
55.057499	87289.171875
55.059101	20392.820312
56.013199	78348.453125
56.045898	292293.3125
56.049301	8656612.0
56.052799	1382569.0
56.054501	342802.5
57.0336	15238.580078
57.069698	186320.796875
57.0732	23631.939453
65.038399	249288.90625
65.042702	30775.609375
67.041496	185770.40625
67.0495	77507.65625
67.0541	2378203.0
67.058601	305752.09375
67.060699	83516.101562
68.049301	41275.800781
69.0336	19622.619141
69.057098	145577.40625
70.065002	92015.976562
71.049202	29251.199219
72.044197	61012.058594
72.080498	32402.810547
74.023499	120338.296875
80.049301	180480.296875
80.055199	22446.820312
81.033798	22025.390625
82.028702	198055.203125
82.058899	112715.101562
82.065002	3704938.0
82.071098	383630.3125
82.073898	143288.90625
83.0737	19782.720703
83.8563	14033.169922
84.044601	1965842.0
84.080597	35499800.0
84.086899	3503517.0
84.089798	1298715.0
85.064499	95911.34375
92.049896	20019.990234
94.065903	18624.310547
95.049202	29087.660156
96.044296	71852.882812
98.059898	2799579.0
98.067902	222479.0
98.071404	97744.90625
99.091499	104770.898438
100.0756	7058980.0
100.083801	547351.3125
100.087196	243834.296875
101.107399	26745.359375
102.091797	20238.25
109.075897	33519.339844
110.059998	2334587.0
110.069298	156860.296875
110.073402	76202.359375
111.091904	15601.490234
112.075401	55716.78125
127.086502	17951770.0
127.098099	1000896.0
127.102997	592339.875
128.070602	1752332.0
128.082306	89660.210938
128.087204	59680.839844
129.102203	232482.296875
130.086197	1105910.0
130.098495	51639.300781
130.103195	35616.058594
144.113098	895112.3125
144.126999	40306.519531
144.133194	26104.699219
145.097107	247189.90625
147.112793	807743.6875
147.126999	34357.921875
155.081207	11743.990234
173.092102	18696730.0
173.110306	728907.5
173.118195	567861.3125
190.118805	2916819.0
190.148697	75163.523438
202.078598	459.100006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120242
PEPMASS=190.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homocitrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120242
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120242
SCANS=4482
53.0387	40008.441406
54.033699	179714.203125
55.0177	106797.898438
55.054001	991305.3125
55.0574	144051.5
55.058899	38378.800781
56.013199	122182.101562
56.0158	36927.320312
56.045799	461595.59375
56.049198	14090060.0
56.0527	2202343.0
56.054401	557571.625
57.033401	44702.300781
57.069599	305011.09375
57.073101	72013.320312
65.0383	364799.3125
67.041298	295011.1875
67.0494	139689.59375
67.053902	3706664.0
67.058502	467059.1875
67.060501	135506.0
68.049202	91802.046875
69.033501	40491.140625
69.056999	256791.796875
70.064796	162075.296875
70.069504	52787.148438
71.049202	45689.300781
72.044296	70006.492188
72.080498	41990.839844
74.023399	232785.09375
80.049202	307913.6875
80.055199	58339.511719
81.033798	63085.289062
82.028503	374109.40625
82.064796	6589505.0
82.0709	656299.125
82.0737	270190.8125
84.044197	3357931.0
84.080399	62127760.0
84.0868	5917022.0
84.0896	2316672.0
85.064499	152630.0
92.049698	34857.5
94.065399	51618.429688
95.0494	50419.0
96.044098	175351.40625
98.0597	5324068.0
98.067596	404481.59375
98.071098	180950.296875
99.091202	204743.59375
100.075302	13588880.0
100.083504	1041797.0
100.086998	489042.5
101.107498	60562.238281
102.092102	46767.390625
109.075798	103092.601562
110.0597	4908509.0
110.069199	294616.09375
110.072998	163010.0
112.075699	89586.546875
127.086304	43286440.0
127.097801	2346257.0
127.1026	1453999.0
128.070297	4126040.0
128.082001	199342.203125
128.086899	147422.796875
129.101898	558940.3125
130.085999	2505504.0
130.098206	109151.796875
130.103394	60559.769531
144.1129	2988258.0
145.096893	1294711.0
147.112503	2085945.0
147.126694	91176.15625
173.091904	47543740.0
173.110001	1750317.0
173.117996	1452849.0
190.1185	7177699.0
190.148407	179560.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120244
PEPMASS=190.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homocitrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120244
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120244
SCANS=4483
55.054298	1624646.0
56.049301	19654100.0
56.052799	3091826.0
58.995499	769699.3125
65.9562	723032.625
67.053902	5715519.0
68.246201	801737.875
69.499702	671308.0
78.824203	922379.1875
82.064796	9885133.0
84.044098	6759888.0
84.080498	99973936.0
84.086899	9834917.0
84.089699	3339196.0
98.0597	8668664.0
100.075401	22210690.0
100.083504	1821917.0
109.2304	660349.625
110.059799	8701837.0
112.0755	693594.6875
127.086403	75390472.0
127.098099	3982048.0
127.1026	2563977.0
128.070404	8389145.0
130.085999	3672032.0
134.187698	745874.375
143.531494	689111.3125
144.113098	5629239.0
145.097504	2096710.0
147.112503	3299403.0
173.091995	89175688.0
173.110596	3229708.0
190.118698	14053940.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120246
PEPMASS=190.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homocitrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120246
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120246
SCANS=4484
55.054001	1047477.0
56.049301	9897380.0
56.052601	1431702.0
64.647202	576237.3125
67.054001	2270314.0
68.962196	550627.3125
77.317101	617468.6875
82.064796	4365931.0
82.654404	641614.8125
84.044403	1696617.0
84.080498	42975392.0
84.086899	4004776.0
90.359001	581777.375
98.0597	3995051.0
100.075401	8846421.0
110.059799	3518287.0
125.983299	562879.125
127.086403	33108330.0
128.070496	3381852.0
130.086197	1787124.0
144.112701	2324724.0
144.123901	638349.3125
145.097397	703448.0
147.113007	1277626.0
173.092102	42621060.0
190.118896	7030620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120248
PEPMASS=190.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homocitrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120248
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120248
SCANS=4485
52.866699	232653.703125
55.054199	368866.1875
56.049301	3810882.0
56.0527	463293.1875
67.054001	1137384.0
69.356796	226017.09375
69.629204	215930.90625
71.586502	238650.0
77.670097	205698.796875
82.064796	2082291.0
84.044098	1177120.0
84.080498	19360220.0
84.086899	1892893.0
84.089798	810299.0
98.0597	1616841.0
100.075401	4213073.0
110.059799	1673456.0
127.086403	13952200.0
128.070404	1187520.0
129.102905	285794.5
130.086304	775919.6875
144.113007	1184843.0
145.097595	305411.6875
147.113007	688781.6875
173.092102	17557670.0
190.118698	2925124.0
195.694595	254182.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120249
PEPMASS=190.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homocitrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120249
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120249
SCANS=4486
54.033699	407462.09375
55.0541	1147577.0
56.0494	16108650.0
57.069801	369622.6875
65.038498	377248.5
67.054001	4313066.0
80.049103	222759.40625
82.028503	319251.1875
82.064903	7108354.0
83.978798	541337.6875
84.044197	3707509.0
84.080498	72387512.0
84.188499	310351.40625
93.632896	238748.703125
98.059799	6180989.0
100.0755	14070440.0
110.059799	5393291.0
127.086403	45587760.0
128.070404	4725324.0
129.102295	814302.0
130.085999	2498329.0
144.1129	1255497.0
145.097305	779137.5
147.112595	1024696.0
173.091904	24647780.0
190.118393	1570111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120251
PEPMASS=190.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homocitrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120251
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120251
SCANS=4487
50.410301	264626.6875
50.900002	256443.296875
55.0541	501391.1875
56.0494	7885248.0
56.311401	227183.796875
63.374001	238165.203125
67.0541	2265605.0
71.597099	302443.3125
82.059998	300718.1875
82.064903	3168628.0
84.044197	1748789.0
84.080597	34745232.0
98.059898	2788715.0
100.0755	6817398.0
110.0597	2344673.0
119.591698	245472.40625
127.086403	19862690.0
128.070297	2140940.0
130.085907	869727.625
144.1129	654810.875
147.112701	623100.5
173.091797	10424150.0
190.118607	862376.125
202.151505	251625.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120253
PEPMASS=190.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homocitrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120253
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120253
SCANS=4488
55.054001	340289.8125
56.049301	4259444.0
58.612499	167151.703125
60.635201	162799.90625
66.009499	145469.296875
67.053902	1185171.0
82.064796	2081285.0
84.044098	953499.875
84.080498	19213700.0
88.732399	153541.0
98.0597	1895877.0
100.068703	280723.0
100.075401	3982370.0
110.059898	1183961.0
127.086403	12637100.0
128.070496	1259832.0
128.143799	175474.59375
130.085907	740178.625
133.529907	188102.296875
144.112701	452139.3125
144.887802	167112.09375
145.097595	273934.5
147.111893	288557.1875
154.583405	170094.203125
173.091995	6922031.0
190.118896	469526.09375
207.141907	150252.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120255
PEPMASS=190.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homocitrulline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120255
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120255
SCANS=4489
56.013599	48027.828125
59.169498	34785.859375
60.080502	29112.300781
83.632401	32283.279297
84.080399	2979386.0
127.086197	3348576.0
128.070297	197901.703125
129.102203	127826.898438
130.085907	380851.1875
131.591293	35287.589844
140.119095	38497.691406
144.112701	5106161.0
145.084702	63250.660156
145.096802	717603.375
147.112396	3117319.0
172.459106	82706.789062
172.476395	61262.539062
173.091705	77335456.0
173.710495	65218.128906
173.728897	104281.203125
174.094101	53833.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120257
PEPMASS=190.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homocitrulline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120257
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120257
SCANS=4490
60.360001	140671.0
78.693199	171550.5
84.080399	5546120.0
94.4627	165937.796875
127.086304	6756112.0
128.070694	398943.0
129.102295	213988.90625
130.086197	628360.6875
144.112793	10947250.0
145.097	1287874.0
147.102402	141399.796875
147.112595	7134118.0
173.091797	163588992.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120259
PEPMASS=190.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homocitrulline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120259
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120259
SCANS=4491
51.773998	321324.40625
60.610199	306563.1875
62.192402	299354.0
66.1091	296341.3125
67.556396	342492.3125
84.080597	5120081.0
85.736198	310390.40625
90.072197	359157.5
127.086601	4133109.0
128.069305	412364.90625
144.113007	5295707.0
145.096802	905404.625
147.112701	4115224.0
156.850693	348047.40625
173.091995	78673344.0
173.515594	450521.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120261
PEPMASS=190.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homocitrulline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120261
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120261
SCANS=4492
68.933296	169989.203125
71.777702	168739.203125
84.080498	1771873.0
127.086403	1462396.0
137.633408	179787.5
144.1129	1949705.0
145.097794	271724.1875
147.112503	1427912.0
173.091904	27617010.0
174.129395	241014.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120262
PEPMASS=190.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homocitrulline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120262
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120262
SCANS=4493
84.080399	749004.8125
127.086304	576613.3125
128.070404	79510.632812
130.085693	71576.851562
144.112793	919105.1875
145.097504	104649.898438
147.112595	618262.375
173.091797	12342890.0
203.017105	60916.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120264
PEPMASS=150.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-methionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120264
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120264
SCANS=4494
54.022598	205881.40625
56.049198	4943369.0
56.0527	744851.5
61.010799	1113703.0
62.548801	222347.40625
74.059799	286654.0
90.733002	222722.40625
92.829697	208926.40625
102.054604	2652439.0
104.052399	71147032.0
104.061203	5583073.0
104.064903	2437845.0
133.031403	192599904.0
133.044006	10375710.0
133.048904	6884792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120266
PEPMASS=150.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-methionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120266
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120266
SCANS=4495
55.454102	355183.8125
56.049301	1519210.0
59.8549	324428.8125
70.914299	307041.1875
102.054703	1035483.0
104.052498	27459660.0
104.061302	2373426.0
114.978104	357832.5
122.703903	324484.09375
133.031494	74567584.0
133.044098	3923051.0
133.048996	2768700.0
138.6427	355715.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120267
PEPMASS=150.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-methionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120267
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120267
SCANS=4496
54.688999	130524.601562
56.0494	305199.8125
57.213402	149071.203125
79.113998	174601.90625
104.052399	3653092.0
108.447601	136551.796875
133.031403	10406000.0
133.044006	551052.875
167.971405	193549.296875
189.485397	154528.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120269
PEPMASS=156.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Histidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120269
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120269
SCANS=4497
53.189899	4310.740234
54.0341	14452.009766
56.049702	8887.969727
68.036903	11833.639648
81.045097	15861.650391
82.052498	33819.550781
83.059898	74405.296875
93.044296	8671.870117
95.059898	705806.625
95.067596	62568.128906
95.070999	24793.640625
110.070702	23192390.0
110.0802	1711853.0
110.084198	811937.125
111.054901	17351.169922
112.086403	132814.296875
138.065704	116367.0
139.049896	29774.279297
156.076294	3881437.0
156.091904	182644.0
156.098694	129194.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120271
PEPMASS=156.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Histidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120271
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120271
SCANS=4498
63.723801	319113.59375
70.158699	301968.3125
83.060402	393497.3125
95.060097	4801198.0
110.0709	146612992.0
110.080498	11264250.0
110.084503	4703177.0
110.139702	381800.6875
112.087097	845213.5
120.051399	333522.59375
138.066498	634388.625
148.440704	457206.1875
168.712204	347458.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120273
PEPMASS=156.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Histidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120273
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120273
SCANS=4499
54.033699	222895.5
55.041599	157399.296875
56.049198	3378846.0
58.059502	93246.789062
66.033501	168454.703125
67.041702	87190.476562
68.049103	795378.375
69.044502	169998.59375
81.044403	1586962.0
82.0522	3307793.0
83.059998	10009830.0
89.979202	74512.570312
93.044403	6078537.0
95.059998	2325248.0
100.9039	76654.15625
110.070999	30756340.0
111.055199	247843.0
133.652893	87270.140625
139.083801	70772.546875
156.076599	3046679.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120275
PEPMASS=156.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Histidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120275
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120275
SCANS=4500
54.033901	161959.296875
55.041401	122067.101562
56.0494	2411464.0
65.097801	64826.46875
68.049301	635645.125
69.044601	155971.40625
81.044601	1506120.0
82.052399	2940119.0
82.057999	146340.203125
83.060204	7962334.0
89.139999	101749.601562
89.444901	74928.328125
93.044601	5316004.0
95.060204	2204341.0
110.071098	29147960.0
111.055199	215110.796875
156.076706	3095266.0
165.645004	75929.476562
173.119598	76434.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120276
PEPMASS=156.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Histidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120276
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120276
SCANS=4501
53.366699	63749.210938
54.033501	268544.90625
55.041401	167266.296875
56.049198	2843208.0
57.279701	67697.0625
61.424599	60251.679688
62.247299	61656.179688
66.033699	136405.90625
68.049103	677227.625
69.044403	113913.703125
69.363602	66776.960938
81.044296	1495510.0
82.0522	3268081.0
83.059998	8943712.0
93.044296	5950254.0
95.059998	2491302.0
95.355904	68775.851562
104.812599	69257.210938
110.0709	30306480.0
111.055	245735.0
148.7995	64917.480469
152.873398	73674.4375
156.076706	3017784.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120278
PEPMASS=156.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Histidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120278
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120278
SCANS=4502
54.033501	219346.796875
55.041302	159945.5
56.049099	2649510.0
66.033501	106138.796875
68.049004	669583.625
69.044403	75692.203125
69.908699	56580.210938
81.044197	1565913.0
82.052002	3126691.0
83.059898	8946954.0
93.044197	5589869.0
95.059799	2158095.0
104.627602	68997.96875
106.560898	65140.269531
108.192497	64038.328125
109.901802	69390.53125
109.916603	101356.296875
110.070801	28609950.0
110.230499	114833.296875
111.054604	222103.09375
139.047302	74487.070312
151.102203	71353.132812
156.076401	3082505.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120280
PEPMASS=156.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Histidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120280
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120280
SCANS=4503
53.710201	76312.007812
54.033501	241116.5
55.041401	86002.023438
56.049198	2458853.0
66.033401	94122.65625
68.049103	749569.625
69.044296	176816.203125
81.044296	1283112.0
82.052101	2830592.0
83.059898	8480980.0
93.044197	5417165.0
95.059898	2370728.0
110.070801	31127830.0
111.054802	219288.90625
156.076401	3237011.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120281
PEPMASS=156.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Histidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120281
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120281
SCANS=4504
53.501301	70639.070312
54.191002	67789.921875
56.150002	68861.5625
62.628899	74817.039062
65.641403	59292.910156
66.811302	61711.78125
72.256798	67846.40625
81.200203	66387.140625
83.060097	138923.40625
83.941597	67300.179688
89.4925	66095.328125
91.747101	65081.289062
93.581596	75069.25
95.060097	1050803.0
100.7547	65910.148438
110.070999	35225592.0
112.0868	189200.703125
136.671204	67598.320312
138.065308	128960.796875
139.048599	66766.742188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120283
PEPMASS=156.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Histidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120283
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120283
SCANS=4505
60.052799	56515.148438
60.9417	59583.75
83.060097	192156.796875
95.060097	1039929.0
110.071098	37386488.0
112.0868	234624.0
113.891602	63360.050781
127.408699	66578.820312
138.066193	131656.203125
144.852203	54664.410156
157.004593	67245.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120285
PEPMASS=156.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Histidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120285
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120285
SCANS=4506
63.191299	69625.34375
77.726799	64027.160156
83.060097	99156.796875
91.094704	66915.023438
95.059998	1117077.0
110.0709	36799880.0
112.086403	135740.203125
138.065796	121544.0
160.202194	70478.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120287
PEPMASS=156.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Histidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120287
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120287
SCANS=4507
56.721802	8417.959961
64.857498	8199.879883
68.353302	8697.80957
82.052399	9856.139648
83.060097	101757.101562
87.725098	8826.160156
93.044296	12520.110352
95.059998	781794.3125
109.748901	24197.289062
109.758003	21363.279297
110.0709	22295010.0
110.385201	21890.359375
110.3946	28569.230469
111.055099	16919.199219
112.0867	115712.296875
112.767403	8539.129883
138.065903	84538.453125
139.049606	20221.410156
190.3461	7951.970215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120288
PEPMASS=156.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Histidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120288
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120288
SCANS=4508
58.169701	8395.830078
81.044403	10270.94043
82.052696	21513.539062
83.060097	107655.203125
92.341698	8379.889648
93.044098	9776.820312
95.059998	824214.625
109.750099	16674.300781
110.0709	22490200.0
110.3936	24345.619141
112.086502	111393.296875
138.065903	103581.101562
139.049698	36879.5
156.076797	17339.820312
173.513702	10786.860352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120290
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCN
INCHI=InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
INCHIAUX=WGYKZJWCGVVSQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120290
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120290
SCANS=4509
53.002102	388763.90625
53.005299	66543.226562
55.0177	87146.882812
55.020901	17600.439453
56.0494	57252.179688
57.936501	23598.089844
58.061401	2007208.0
58.064999	59656872.0
58.0686	10257890.0
58.070499	2479850.0
58.094002	65941.367188
69.033897	19417.990234
78.008499	31387.25
80.985199	11114.0
80.9879	14038.139648
80.997002	14061.339844
104.070503	1745590.0
104.0793	133398.90625
104.082802	60782.980469
171.150208	12547.169922
178.555298	9793.099609
202.078506	735.349976
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120292
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCN
INCHI=InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
INCHIAUX=WGYKZJWCGVVSQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120292
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120292
SCANS=4510
52.018501	12072.19043
53.001999	313564.3125
53.005299	60243.351562
54.0098	15214.419922
54.012798	14768.299805
55.017601	66198.328125
56.0494	47738.898438
58.061401	1900244.0
58.064899	53919968.0
58.0686	10009960.0
58.0704	2188965.0
69.033798	14684.759766
78.0084	27668.070312
81.094398	12023.150391
81.107002	19259.509766
104.070396	1740440.0
104.079201	143374.5
104.082802	60124.46875
143.445007	9563.25
171.150299	15193.349609
173.496902	12827.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120294
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCN
INCHI=InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
INCHIAUX=WGYKZJWCGVVSQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120294
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120294
SCANS=4511
58.061298	3627084.0
58.064899	108799800.0
58.068501	18676870.0
58.0704	4256199.0
72.680099	124032.101562
104.070198	3552856.0
104.078598	254945.703125
107.216599	141026.5
125.820503	120128.203125
126.106003	145519.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120296
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCN
INCHI=InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
INCHIAUX=WGYKZJWCGVVSQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120296
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120296
SCANS=4512
53.0019	145438.5
53.0051	24847.880859
55.017502	38698.320312
56.0494	24817.949219
57.936199	20173.449219
58.061298	1350492.0
58.0648	36879512.0
58.068501	6199104.0
58.070301	1368963.0
58.093399	48940.058594
59.048901	17287.339844
69.033302	12906.5
78.0084	13747.410156
104.070297	1203023.0
104.079002	91473.867188
104.082603	42615.078125
146.217407	14533.780273
146.2276	12777.589844
171.149094	14099.410156
173.477295	17103.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120298
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propylamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCN
INCHI=InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
INCHIAUX=WGYKZJWCGVVSQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120298
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120298
SCANS=4513
51.4977	8058.509766
58.061298	530281.375
58.0648	14518530.0
58.068501	2503867.0
58.070301	550903.375
58.092899	23938.769531
69.985497	9112.679688
80.912498	8018.910156
85.052902	8971.589844
104.070198	207756.296875
104.078598	16187.349609
141.931198	7430.0
171.148895	10795.780273
199.179504	11924.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120300
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCN
INCHI=InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
INCHIAUX=WGYKZJWCGVVSQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120300
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120300
SCANS=4514
58.0648	7140384.0
65.588402	10417.780273
69.366699	11405.110352
83.399399	9024.990234
100.264702	9663.019531
104.070396	66969.101562
109.894699	9946.240234
154.517807	9087.280273
180.867493	8433.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120302
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCN
INCHI=InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
INCHIAUX=WGYKZJWCGVVSQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120302
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120302
SCANS=4515
58.064899	7382975.0
82.065102	7708.390137
84.917	9174.389648
98.409401	8212.700195
104.070297	68900.039062
109.372498	7827.310059
128.462799	7909.089844
130.493805	7689.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120304
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCN
INCHI=InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
INCHIAUX=WGYKZJWCGVVSQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120304
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120304
SCANS=4516
57.941898	12738.55957
57.944698	13423.480469
58.010201	20904.900391
58.018101	12781.740234
58.064899	8026725.0
58.118698	17810.570312
58.121101	15282.780273
59.048801	11400.759766
66.607697	10884.19043
80.049301	10860.009766
104.070503	84858.039062
112.652	10999.589844
136.253296	9267.55957
173.499893	16483.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120306
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCN
INCHI=InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
INCHIAUX=WGYKZJWCGVVSQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120306
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120306
SCANS=4517
58.064899	7972334.0
68.708	11202.410156
71.662399	12917.009766
77.462196	9900.5
80.049004	12854.769531
91.349403	9937.169922
104.070396	85309.820312
111.123001	9366.070312
130.235199	10565.910156
154.276596	13347.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120308
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propylamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCN
INCHI=InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
INCHIAUX=WGYKZJWCGVVSQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120308
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120308
SCANS=4518
56.049198	10245.129883
58.004299	14646.219727
58.064899	7226621.0
58.124199	11460.259766
59.049099	13418.049805
64.260696	9937.870117
104.070396	84861.40625
131.097	10183.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120310
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propylamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCN
INCHI=InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
INCHIAUX=WGYKZJWCGVVSQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120310
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120310
SCANS=4519
51.671501	7310.209961
58.064899	4412367.0
95.024902	9839.879883
113.161697	7277.339844
115.384598	7187.939941
122.285698	7842.410156
124.4496	8234.089844
160.005005	7793.339844
171.370102	7876.779785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120311
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propylamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCN
INCHI=InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
INCHIAUX=WGYKZJWCGVVSQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120311
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120311
SCANS=4520
50.855999	10208.55957
52.7757	8016.740234
55.924198	8982.980469
58.064899	4714041.0
58.070099	125872.601562
61.468498	9594.490234
111.198097	8480.469727
131.680298	9316.540039
148.856506	9375.44043
163.104095	8995.980469
173.496399	12405.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120314
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propylamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCN
INCHI=InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
INCHIAUX=WGYKZJWCGVVSQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120314
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120314
SCANS=4521
52.0872	12958.740234
58.064899	5775926.0
73.584099	11274.549805
75.6717	11955.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120315
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propylamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCN
INCHI=InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
INCHIAUX=WGYKZJWCGVVSQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120315
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120315
SCANS=4522
58.064899	3546750.0
58.9589	13616.389648
197.148697	12810.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120317
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propylamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCN
INCHI=InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
INCHIAUX=WGYKZJWCGVVSQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120317
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120317
SCANS=4523
58.064899	1862868.0
69.597298	7662.259766
78.790298	8491.80957
90.953697	7873.919922
104.972603	8122.669922
127.496399	7750.189941
190.920593	7882.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120319
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120319
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120319
SCANS=4524
58.028702	15155.179688
59.979	16665.619141
60.040298	1681274.0
60.044102	47887980.0
60.047901	7348518.0
60.049801	1963446.0
60.110699	14085.200195
60.180801	21125.990234
70.028397	1075947.0
70.033203	127304.796875
70.035301	38839.160156
84.236702	14037.44043
84.246696	13004.30957
88.038902	6300254.0
88.0457	610278.3125
88.048798	228963.90625
106.0495	4705466.0
106.058502	353958.3125
106.062202	157693.203125
118.083702	10294.55957
148.039505	8058.060059
170.095993	15392.929688
171.149399	10099.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120321
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120321
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120321
SCANS=4525
58.028599	24865.279297
59.9091	17890.099609
60.040501	1689734.0
60.044201	44574952.0
60.0481	7269604.0
60.049999	1753065.0
70.023804	34199.980469
70.028603	940559.375
70.033401	123823.898438
70.035599	33165.640625
88.0392	5973889.0
88.045998	610557.125
88.049004	205500.5
100.1119	10819.110352
106.049797	4396060.0
106.0588	339300.59375
106.0625	146987.59375
144.241104	8968.080078
148.039993	12895.679688
170.097595	14613.099609
171.149307	13850.30957
173.477905	16209.849609
177.537399	9245.200195
206.882797	9243.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120324
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120324
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120324
SCANS=4526
51.560101	159534.40625
51.699799	147325.40625
60.040401	3411999.0
60.044102	93952168.0
60.048	15115370.0
60.0499	3736487.0
63.167	143962.09375
66.515999	159212.203125
70.028397	1653933.0
80.726799	165187.09375
88.038902	15712910.0
88.0457	1505762.0
88.048798	538753.875
106.0495	9811604.0
106.058502	755096.8125
158.876099	161736.796875
173.478195	296775.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120326
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120326
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120326
SCANS=4527
60.040401	2187936.0
60.044102	58083992.0
60.048	9226780.0
60.0499	2216502.0
67.555801	130218.601562
70.028503	1120254.0
88.039001	9138560.0
88.045799	905937.8125
106.049599	6184307.0
106.058403	507559.1875
141.197601	143865.0
173.495499	303464.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120327
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120327
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120327
SCANS=4528
60.040401	1194491.0
60.044102	36770432.0
60.048	5876053.0
60.0499	1484419.0
61.017899	80167.257812
65.794502	76180.867188
66.933296	83134.03125
70.028397	678145.375
74.328003	77426.429688
88.038902	6229415.0
88.0457	593769.125
88.048798	275085.3125
90.917397	70124.023438
95.860001	81931.59375
100.278702	78195.429688
106.0495	3587558.0
106.058601	268474.40625
106.085701	110908.703125
108.374901	75022.257812
156.286407	91073.109375
168.620605	80222.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120329
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120329
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120329
SCANS=4529
51.271198	7345.350098
60.040401	402434.1875
60.044201	11154490.0
60.048	1904389.0
60.0499	447353.5
60.762299	8574.400391
70.028999	15044.419922
74.981903	8948.410156
88.039001	3851008.0
88.045799	408923.90625
88.048897	130638.898438
105.308098	9028.450195
106.049599	22398.75
111.434998	8921.240234
113.237999	8779.530273
116.926399	7694.97998
170.096695	10317.879883
171.149597	11881.259766
173.496994	24436.380859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120331
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120331
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120331
SCANS=4530
51.133499	160914.40625
54.573101	159937.0
60.040501	1073777.0
60.044201	30188030.0
60.0481	4828484.0
60.049999	1281652.0
88.039001	9117454.0
88.045898	915198.8125
88.049103	272165.8125
146.166794	150595.0
188.558594	207763.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120333
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120333
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120333
SCANS=4531
55.207298	85773.609375
60.044201	6627121.0
60.048	1032263.0
60.0499	299110.3125
77.672203	78113.453125
88.039001	2078804.0
89.256897	78292.382812
108.225998	92970.421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120335
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120335
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120335
SCANS=4532
59.914799	12118.05957
59.918201	13953.259766
59.979	18270.339844
59.983101	169302.90625
59.987301	11208.919922
60.044102	10398420.0
60.0476	375028.8125
60.1022	35862.878906
60.107399	162169.40625
60.110699	14488.209961
60.174	15178.070312
70.028503	174451.90625
83.059998	47519.5
87.930298	14729.509766
88.039001	1132212.0
88.150803	12834.709961
98.579102	11243.900391
106.049599	350265.59375
123.544502	12050.030273
169.475998	13933.259766
196.638306	12733.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120337
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120337
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120337
SCANS=4533
57.923801	20827.050781
59.981899	47433.589844
60.044201	14162580.0
60.109402	39592.621094
60.174198	27954.039062
70.028603	218944.203125
74.511597	22445.390625
83.060097	89921.148438
88.0392	1545777.0
106.049797	487981.3125
112.469597	19951.589844
180.894104	21308.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120339
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120339
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120339
SCANS=4534
58.033798	18558.740234
59.9758	20386.449219
59.983299	203138.90625
60.044201	10862600.0
60.1012	22949.490234
60.1035	29146.470703
60.107201	141430.09375
60.1119	23899.210938
65.633698	18960.589844
67.050797	17895.960938
70.028503	171164.796875
72.927696	17139.349609
83.060097	57513.398438
83.361298	20223.820312
88.039101	1147388.0
106.049797	301214.0
130.393707	23229.810547
158.720093	17874.0
196.015198	18324.400391
196.119598	20761.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120341
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120341
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120341
SCANS=4535
50.771702	18610.779297
56.432098	16333.629883
59.082298	14617.150391
59.980099	25840.119141
59.983398	111227.796875
59.9884	19533.359375
60.044201	7599347.0
60.049702	189015.40625
60.097599	14966.259766
60.1035	38556.640625
60.107201	79260.210938
70.028503	112824.601562
71.357903	17015.720703
83.060097	28867.359375
84.960197	15417.05957
87.030899	17204.380859
88.0392	822981.6875
106.049797	269255.0
106.249702	17491.679688
125.533096	17843.509766
192.178894	17577.029297
205.1259	17588.439453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120342
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120342
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120342
SCANS=4536
53.334599	12912.120117
59.876099	11812.209961
59.983299	110733.5
59.987	13058.30957
60.044102	4567396.0
60.103401	18665.699219
60.107101	110257.898438
60.113899	13313.139648
63.639198	13195.589844
70.028397	76806.09375
78.8116	12595.580078
82.970596	14363.410156
88.039001	471942.5
106.049599	159031.90625
125.126503	14031.139648
180.422806	15569.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120344
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120344
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120344
SCANS=4537
50.377899	3726.689941
54.767101	4422.689941
59.915199	4644.290039
59.918098	4601.370117
60.044102	4237945.0
60.173901	6943.27002
62.660702	4221.390137
70.028702	8560.709961
83.094002	3422.050049
88.039101	1157350.0
102.344803	3433.449951
119.218597	4153.310059
142.667297	4896.629883
178.820099	3935.449951
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120346
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120346
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120346
SCANS=4538
52.006302	15093.540039
54.100201	13896.950195
59.541801	19370.320312
60.044201	6397966.0
60.049702	162784.296875
60.174301	16521.470703
61.446499	16691.220703
63.336102	17947.019531
65.123199	15199.650391
74.346199	14736.389648
84.256699	15818.030273
88.039101	1735160.0
88.901901	18327.679688
103.541199	14637.200195
112.177002	18850.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120348
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120348
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120348
SCANS=4539
60.044102	2241691.0
80.778198	18695.130859
88.038902	588024.125
159.667999	24827.439453
193.518402	25296.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120350
PEPMASS=106.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Serine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120350
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120350
SCANS=4540
57.8311	6873.779785
60.044102	771228.8125
63.7024	7623.839844
65.868301	9603.830078
88.033302	10474.150391
88.039001	185208.5
93.655899	7071.160156
94.8713	9221.80957
173.497101	16224.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120352
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Norvaline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120352
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120352
SCANS=4541
50.4828	254501.09375
52.8027	226745.40625
53.054699	249716.703125
55.054001	3063390.0
55.057301	500972.3125
72.075401	4885834.0
72.080399	142910496.0
72.085503	18092370.0
72.087898	5379610.0
91.9599	235601.203125
103.141403	219006.0
118.085899	6246314.0
142.253098	216268.5
161.679993	233816.40625
163.199203	283921.8125
179.550507	249699.90625
187.714005	240724.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120354
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Norvaline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120354
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120354
SCANS=4542
55.054001	2837681.0
55.057301	501613.40625
57.228199	196340.703125
64.5728	203798.796875
72.0755	4753858.0
72.080498	140617792.0
72.085503	17635290.0
72.087898	5611714.0
88.438698	236586.90625
101.9077	229402.59375
118.085999	5363655.0
135.275696	231596.296875
172.121094	234770.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120356
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Norvaline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120356
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120356
SCANS=4543
50.0854	203993.5
55.054001	3403275.0
55.057301	433159.8125
55.819	221739.40625
72.0755	5143468.0
72.080399	150099808.0
72.085503	19640800.0
72.087898	5633805.0
78.240303	270166.1875
118.0858	5692797.0
197.498001	240557.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120358
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Norvaline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120358
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120358
SCANS=4544
55.054001	3085815.0
55.057301	436421.6875
66.752899	256522.59375
69.442902	297384.90625
72.075401	4183861.0
72.080399	130633800.0
72.085503	15856180.0
72.087799	5097878.0
76.6082	259523.0
109.478203	254722.90625
118.085899	4909775.0
118.096497	545084.375
126.187599	357334.1875
154.040405	242657.59375
191.748199	264471.59375
194.124207	276167.0
207.239502	243150.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120360
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Norvaline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120360
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120360
SCANS=4545
55.054001	2260265.0
55.057301	342399.1875
58.212002	219263.5
66.037003	223830.09375
66.118202	200226.796875
72.0755	3115593.0
72.080399	99202864.0
72.085503	12494620.0
72.087898	3571827.0
90.209999	227396.703125
118.085899	3722596.0
118.707001	187490.796875
151.208206	213950.296875
157.427002	224414.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120362
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Norvaline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120362
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120362
SCANS=4546
72.0755	3512077.0
72.080498	101830496.0
72.085602	13512300.0
72.087997	3826364.0
102.010399	170297.796875
142.996002	160420.796875
173.498306	369341.90625
206.827606	153117.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120363
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Norvaline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120363
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120363
SCANS=4547
55.5466	179330.5
58.3974	203305.5
72.0755	3768147.0
72.080399	112518400.0
72.085503	14496380.0
72.087898	4267312.0
105.065002	217751.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120365
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Norvaline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120365
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120365
SCANS=4548
59.2808	223113.796875
59.701698	252085.796875
59.738701	226576.0
72.0755	4445940.0
72.080498	130978896.0
72.085503	16989360.0
72.087898	4862095.0
77.449898	231563.296875
99.854301	264023.3125
112.320503	309340.3125
138.463593	259544.59375
173.496796	473803.09375
177.640396	260773.90625
183.448593	257003.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120367
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Norvaline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120367
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120367
SCANS=4549
53.173698	271891.90625
64.621902	271242.8125
72.075401	4081081.0
72.080399	119832496.0
72.085503	15595040.0
72.087898	4654288.0
102.639198	239914.5
106.282097	246791.203125
109.7603	272136.09375
122.552299	234149.296875
189.810898	254588.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120368
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Norvaline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120368
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120368
SCANS=4550
55.476101	218366.90625
55.753799	202855.09375
72.0756	2235422.0
72.080498	67720640.0
72.085602	8963830.0
72.087997	2618375.0
99.2742	222292.09375
157.653503	228166.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120370
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Norvaline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120370
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120370
SCANS=4551
54.8298	11570.110352
55.051601	12568.540039
55.0541	226055.203125
58.064999	87479.742188
59.072701	37780.570312
71.993599	26743.410156
72.000198	111815.0
72.080597	8068236.0
72.1558	29379.699219
72.163696	92804.8125
106.093697	11409.629883
118.086098	202127.203125
149.735107	12520.889648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120372
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Norvaline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120372
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120372
SCANS=4552
55.054001	320364.1875
58.064899	115638.898438
59.072601	36893.238281
63.2547	12319.379883
63.5952	13375.030273
72.080399	8758348.0
85.561401	13874.480469
111.435097	14737.339844
118.085899	213577.59375
118.093399	16036.780273
192.516602	13573.370117
203.761597	17236.189453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120374
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Norvaline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120374
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120374
SCANS=4553
55.054001	202993.703125
56.327	14163.269531
58.0648	123342.5
59.072701	69749.046875
72.080498	6040158.0
76.142097	14330.549805
81.967796	15444.339844
86.536697	14553.660156
118.085999	213813.09375
132.944595	17139.050781
140.155197	18031.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120376
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Norvaline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120376
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120376
SCANS=4554
55.054001	177955.5
58.064899	181243.59375
59.049099	11878.570312
59.072701	73072.757812
67.428802	11211.860352
72.000099	71207.523438
72.004402	16695.740234
72.080498	4981196.0
72.158501	27395.560547
72.163498	51198.230469
79.199997	9253.580078
118.085999	259216.40625
192.705093	10268.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120378
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Norvaline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120378
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120378
SCANS=4555
54.616699	12558.070312
55.0541	132565.796875
55.7472	14190.25
58.061901	14309.75
58.064899	275690.6875
59.072701	108086.203125
71.996399	24659.830078
72.000504	80289.46875
72.080498	4246732.0
72.158302	27888.189453
72.1633	73684.4375
81.731102	13196.730469
86.078903	12664.709961
89.121803	13350.110352
118.086098	320803.09375
170.535599	14180.700195
193.000702	13505.450195
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BEGIN IONS
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PEPMASS=118.086
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
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SPECTRUMID=CCMSLIB00006120379
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120379
SCANS=4556
53.3582	15036.540039
62.912498	15946.780273
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97.9823	14785.349609
120.337898	13945.830078
179.036804	13687.209961
200.2332	15107.209961
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BEGIN IONS
TITLE=CCMSLIB00006120381
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Norvaline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006120381
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120381
SCANS=4557
52.111099	8913.629883
56.8032	7873.259766
63.688	7818.160156
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95.698097	11008.040039
99.301003	8168.899902
170.324997	9188.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120382
PEPMASS=123.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=N)O
INCHI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006120382
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120382
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BEGIN IONS
TITLE=CCMSLIB00006120384
PEPMASS=123.055
CHARGE=1
MSLEVEL=2
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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BEGIN IONS
TITLE=CCMSLIB00006120386
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124.039101	11966990.0
173.475006	2316567.0
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BEGIN IONS
TITLE=CCMSLIB00006120388
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CHARGE=1
MSLEVEL=2
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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BEGIN IONS
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BEGIN IONS
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120403
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55.017899	649710.1875
60.396	589850.3125
65.6418	532759.3125
69.069901	1252047.0
73.064697	554783.875
86.0961	242671392.0
86.1026	24562830.0
86.105598	9009836.0
116.662201	552534.625
132.1017	16613170.0
137.676498	624625.875
173.494904	865972.8125
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TITLE=CCMSLIB00006120405
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120405
SCANS=4570
64.5233	484346.40625
69.07	1047391.0
86.0961	225021696.0
86.1026	22418130.0
86.105598	8501277.0
110.1754	591528.625
120.790398	535825.875
132.1017	15423800.0
132.113907	874242.3125
162.640106	580134.5
173.477707	1191249.0
187.630798	581706.375
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BEGIN IONS
TITLE=CCMSLIB00006120407
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006120407
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120407
SCANS=4571
57.856701	563979.875
61.0569	533395.1875
69.069901	1343500.0
69.073601	730953.3125
79.355499	543702.5
86.0961	229907504.0
86.102699	23076270.0
86.105698	7898597.0
131.385406	615268.5
132.101807	14986100.0
147.807999	532195.8125
163.779099	647531.625
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BEGIN IONS
TITLE=CCMSLIB00006120409
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120409
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120409
SCANS=4572
55.017799	621763.875
55.054199	707296.125
64.712997	566097.3125
69.069702	1297501.0
86.0961	187443904.0
86.1026	19160950.0
86.105598	6731230.0
112.396797	606945.875
132.1017	11310800.0
143.459793	635760.1875
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BEGIN IONS
TITLE=CCMSLIB00006120410
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120410
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120410
SCANS=4573
57.2971	355972.6875
58.0271	322737.0
63.503601	343275.90625
85.610703	356091.8125
86.0961	292665312.0
86.1026	30460180.0
86.105598	11510250.0
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BEGIN IONS
TITLE=CCMSLIB00006120412
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120412
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120412
SCANS=4574
86.0961	338402208.0
86.1026	37045660.0
86.105698	12803770.0
135.841202	582752.3125
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BEGIN IONS
TITLE=CCMSLIB00006120414
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120414
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120414
SCANS=4575
79.244202	467675.5
86.0961	360648896.0
86.1026	40301360.0
86.105698	13095470.0
107.185898	500108.90625
124.068497	512460.6875
127.206001	559928.375
173.477203	945871.6875
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BEGIN IONS
TITLE=CCMSLIB00006120415
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120415
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120415
SCANS=4576
71.673401	644222.8125
84.158997	583288.625
86.096001	326391808.0
86.1026	34096900.0
86.105598	11844490.0
90.330002	561972.8125
106.005402	540988.0
173.479507	797491.125
182.627594	745845.625
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BEGIN IONS
TITLE=CCMSLIB00006120417
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120417
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120417
SCANS=4577
83.694504	477531.8125
86.0961	312569888.0
86.1026	33705840.0
86.105598	11714360.0
104.233398	514824.1875
127.852501	523780.3125
137.835602	608179.6875
173.477097	588584.375
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BEGIN IONS
TITLE=CCMSLIB00006120419
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120419
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120419
SCANS=4578
50.5397	116653.0
50.577202	111573.898438
55.0177	129191.5
55.054001	180346.40625
69.069397	404025.6875
86.0961	47402048.0
132.101501	1219705.0
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BEGIN IONS
TITLE=CCMSLIB00006120420
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120420
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120420
SCANS=4579
62.429901	117944.0
64.760399	123217.796875
69.069603	443649.6875
83.454498	127259.101562
85.9869	120150.203125
86.0961	50723672.0
91.132401	122845.101562
99.015198	149810.0
132.101807	1325255.0
169.163696	118219.703125
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BEGIN IONS
TITLE=CCMSLIB00006120421
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120421
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120421
SCANS=4580
55.785599	156716.90625
59.5849	151661.796875
67.569397	143170.5
69.069702	214273.5
77.758003	156286.90625
86.0961	33436810.0
117.904099	177322.90625
126.428902	148617.40625
132.1017	781115.375
205.252197	150318.09375
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BEGIN IONS
TITLE=CCMSLIB00006120422
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120422
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120422
SCANS=4581
50.117001	90904.210938
68.0625	111900.203125
69.069603	209087.59375
85.990196	204266.09375
86.0961	22865930.0
86.205498	174025.09375
132.101395	414629.1875
155.448593	95148.171875
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BEGIN IONS
TITLE=CCMSLIB00006120423
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120423
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120423
SCANS=4582
53.050201	84380.15625
65.734398	85253.90625
66.957703	75842.960938
69.069702	102992.601562
81.261803	86237.90625
85.991402	191288.5
85.998596	113092.898438
86.096199	16527780.0
86.197601	152338.296875
86.2043	187780.796875
132.101501	415863.1875
139.138306	103955.296875
184.746094	99583.46875
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BEGIN IONS
TITLE=CCMSLIB00006120424
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120424
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120424
SCANS=4583
60.228401	43658.859375
72.794197	48898.878906
85.873497	89098.59375
85.879204	90976.078125
85.973396	59938.601562
85.982002	90246.6875
85.990601	610893.125
85.995903	113696.601562
86.001701	95207.539062
86.028603	58737.171875
86.0961	71533240.0
86.193901	90110.90625
86.198799	152842.203125
86.205399	329211.6875
86.209198	149451.796875
86.314796	63676.46875
86.32	100006.601562
123.701797	46880.601562
124.485001	43415.949219
127.191803	47891.628906
127.806602	50022.949219
174.058807	42107.828125
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BEGIN IONS
TITLE=CCMSLIB00006120425
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120425
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120425
SCANS=4584
56.141399	104404.898438
68.122101	121307.5
80.349403	123535.0
85.9804	137135.59375
85.9897	1226322.0
85.995201	243679.203125
86.096199	85930544.0
86.199699	408630.8125
86.206299	865773.3125
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BEGIN IONS
TITLE=CCMSLIB00006120426
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120426
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120426
SCANS=4585
86.096001	38499760.0
111.717102	164130.90625
146.554993	179686.296875
157.732803	211289.40625
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BEGIN IONS
TITLE=CCMSLIB00006120427
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120427
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120427
SCANS=4586
72.980904	51477.078125
78.848602	52705.839844
86.096199	17195420.0
94.167198	50267.660156
129.046906	50118.25
171.979904	56153.808594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120428
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Leucine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120428
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120428
SCANS=4587
62.078999	25184.650391
66.090202	29949.699219
67.945297	29458.5
82.503197	27072.140625
85.990898	59495.761719
86.096199	5651543.0
86.205299	25823.380859
93.577301	25231.289062
94.690102	27495.570312
115.122902	44441.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120429
PEPMASS=140.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Nitrophenol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120429
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120429
SCANS=4588
53.712799	3574.429932
55.017899	7943.810059
65.0383	630515.625
65.042603	84726.203125
65.044701	22564.560547
66.046303	6521.279785
70.324097	3627.52002
74.0961	20638.789062
80.626602	3989.26001
82.0411	5637.180176
93.033203	11935.410156
94.041	85170.523438
94.0522	4399.689941
110.035896	13245.719727
111.0438	291015.6875
111.053398	18670.380859
111.057503	12732.769531
114.0895	5401.5
121.039299	591272.625
121.050102	34461.511719
121.054802	20171.630859
122.036598	6187.540039
123.031197	1779942.0
123.042297	93453.5
123.0467	64295.039062
140.033997	656356.3125
140.047394	26959.800781
140.053299	20446.800781
140.067993	105440.398438
140.107407	6212.180176
161.821106	3812.26001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120430
PEPMASS=140.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Nitrophenol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120430
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120430
SCANS=4589
50.6464	4065.879883
53.0023	5809.509766
55.0177	6714.140137
65.033897	16860.320312
65.0383	517109.90625
65.042603	73965.65625
65.0448	19094.050781
74.096199	26722.619141
82.041199	6343.689941
86.546303	4968.839844
93.033699	12648.910156
94.040901	69611.320312
110.036301	10444.110352
110.9188	4333.97998
111.043701	283105.90625
111.053001	16706.679688
114.089302	12193.599609
121.039299	520548.90625
121.050102	31398.410156
121.054802	19374.509766
123.031097	1630740.0
123.042297	93837.953125
123.046799	56276.039062
140.033905	615441.8125
140.053101	17130.830078
140.067902	121947.898438
140.107605	7221.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120431
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120431
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120431
SCANS=4590
50.792099	11709.5
51.022999	17223.330078
53.002399	14762.830078
53.013699	19719.339844
53.0354	29039.429688
53.038502	691077.8125
53.041698	126131.5
54.033798	170756.59375
54.036999	24841.029297
55.017899	24435.160156
55.0509	579860.875
55.0541	15894770.0
55.057499	2927062.0
55.0592	626828.875
56.046001	520840.6875
56.049301	14513640.0
56.052799	2569655.0
56.054501	556511.625
56.9646	259945.296875
56.968102	44876.789062
57.033298	283320.59375
57.0369	48036.691406
57.069698	35836.140625
59.049	22732.109375
65.038399	249153.703125
65.042801	38408.800781
67.041496	356255.5
67.045998	41020.910156
67.0541	578896.875
67.058601	81237.898438
68.0495	82046.75
69.057098	77072.132812
69.061798	18878.630859
70.065002	879390.0
70.069801	119943.703125
72.080597	137584.703125
73.065102	13081.009766
74.018303	164687.90625
74.023499	4977470.0
74.028702	639627.8125
74.031197	175834.59375
77.588501	8247.700195
80.049301	607092.1875
80.055298	69927.65625
81.033897	12305.969727
82.058899	600852.625
82.065002	18426070.0
82.071098	2097297.0
82.073898	676408.875
83.048897	665258.5
83.055199	69498.78125
83.073502	17346.640625
84.080597	4307337.0
84.086899	468975.8125
84.089798	152578.0
84.959503	841400.375
84.966003	89887.742188
84.968903	29196.609375
86.0243	15004.870117
93.033302	15566.830078
98.0606	13071.320312
98.975998	13065.530273
98.985901	9995.05957
99.091599	830271.875
99.099602	71010.640625
100.0756	9590563.0
100.083801	835407.3125
100.087303	334877.90625
101.059502	117384.101562
102.9702	62297.191406
110.059898	107429.796875
111.044899	14866.480469
114.091904	14703.160156
116.070503	50935.761719
117.102097	56794.148438
127.0867	569782.125
127.098503	35025.269531
128.070496	27026100.0
128.082199	1693989.0
128.087296	892069.125
129.055298	13066.75
145.097107	4876129.0
145.111099	248951.796875
145.117004	159230.0
146.0811	2918271.0
146.095505	139711.5
146.101395	89867.117188
163.107697	2012530.0
163.124893	69252.632812
163.131805	54024.351562
202.079102	286.880005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120432
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120432
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120432
SCANS=4591
53.038502	1169703.0
54.033901	891896.8125
55.050701	2739940.0
55.054001	78386632.0
55.0574	14016000.0
55.059101	2894588.0
56.045898	2296126.0
56.049301	64246768.0
56.0527	11158800.0
56.054501	2529164.0
57.033501	1240451.0
65.038597	809467.0
65.042198	428760.5
67.041397	1894645.0
67.053902	2037321.0
69.008202	465857.90625
70.064796	3802780.0
72.080597	665858.6875
73.064796	639337.125
74.0233	22192790.0
74.028603	2839316.0
80.049202	2584351.0
81.780403	440252.1875
82.064796	124379000.0
82.0709	13299370.0
82.073799	4558575.0
83.048798	3272744.0
84.080399	20950800.0
84.0868	2186862.0
84.959702	956028.8125
99.091301	5342170.0
100.075302	58250080.0
100.083504	5186530.0
100.087196	1829855.0
101.0597	827897.3125
110.060204	587208.8125
117.101898	1702709.0
120.961304	548299.6875
127.086403	4196205.0
128.070297	203120496.0
128.082001	12089160.0
128.086899	6699062.0
139.113297	441134.40625
145.096893	40016200.0
145.111099	2188160.0
146.080902	25206610.0
146.095306	1253388.0
163.107605	30146340.0
163.123901	1146830.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120433
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120433
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120433
SCANS=4592
53.038601	1405132.0
55.0508	3141110.0
55.0541	82196728.0
55.057499	14921780.0
55.0592	3247841.0
56.045898	2799620.0
56.049301	64540112.0
56.052799	11123430.0
56.054501	2783946.0
57.033401	980602.0
67.041702	1268894.0
67.054398	1638924.0
68.860802	861812.5
70.065002	4363057.0
73.064796	1610827.0
74.023399	26163930.0
74.028702	3286810.0
80.0494	2568077.0
82.064796	133523800.0
82.070999	15011670.0
82.073898	4661807.0
83.048897	2937110.0
84.080498	19874360.0
84.0868	1918680.0
99.0914	4934455.0
100.075401	59165460.0
100.083504	4825141.0
100.420197	855931.3125
101.060204	1070286.0
110.060402	1046333.0
113.183998	850947.3125
117.102501	1300727.0
127.086601	2700869.0
128.070404	192211200.0
128.082199	11755470.0
128.087097	6210939.0
145.097	35090480.0
145.117905	1210219.0
146.080994	20272180.0
163.107697	28170060.0
173.194107	1132580.0
173.475296	1649732.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120434
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120434
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120434
SCANS=4593
50.617298	908096.6875
55.0541	50969408.0
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56.049301	44151760.0
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70.064903	3056342.0
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83.048698	2661334.0
84.080498	12304400.0
90.177597	1033640.0
99.091904	1981333.0
100.075401	33864100.0
100.083504	3026533.0
101.0597	1043154.0
113.412102	848455.875
117.102501	1339982.0
121.398804	936976.5
127.0868	2137536.0
128.070404	114210600.0
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145.097	21811000.0
146.0811	12469670.0
163.107697	15945750.0
173.474594	1177797.0
184.726593	1003828.0
191.5383	939686.8125
202.745193	979421.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120435
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120435
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120435
SCANS=4594
52.447102	532317.3125
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56.049301	22731680.0
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67.041702	806293.3125
67.054298	836007.875
70.065102	1122118.0
74.023399	9390005.0
80.049698	993646.375
82.064796	47970312.0
82.070999	5187670.0
82.073799	1678894.0
82.330399	528376.1875
83.049103	1197955.0
84.080498	6353663.0
84.086601	665987.3125
99.091698	1484837.0
100.075401	18864790.0
100.083603	1768079.0
109.807404	504396.09375
114.289497	523502.59375
117.102501	875925.0
127.086601	816973.0
128.070404	66825460.0
128.082199	3763409.0
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134.1353	553952.125
145.097	11971060.0
146.080994	7510829.0
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151.723602	578756.8125
163.107697	9684234.0
193.365997	529792.5
197.442993	524107.8125
201.316406	604699.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120436
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120436
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120436
SCANS=4595
55.054501	586903.6875
73.774002	453605.1875
82.065399	1042872.0
99.092003	821178.125
100.075302	3205808.0
117.101898	1544121.0
127.086304	20284410.0
128.070297	151242592.0
128.082001	8896947.0
128.086899	5203297.0
145.096893	365604192.0
145.110992	18579320.0
145.116898	11075490.0
146.080902	16127220.0
146.094696	860989.3125
154.337296	509277.3125
172.124695	460917.59375
200.040405	464005.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120437
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120437
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120437
SCANS=4596
55.931301	992273.625
61.282299	789236.125
127.086304	8402460.0
128.070297	58243328.0
128.082001	3677839.0
145.097	151006400.0
145.111206	7388310.0
145.117096	4704361.0
146.080994	6796935.0
173.477997	1857600.0
196.158997	886441.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120438
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120438
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120438
SCANS=4597
51.014801	365208.1875
56.8158	320513.09375
81.269997	353957.09375
122.043297	401452.3125
123.161102	355021.6875
127.086403	1794521.0
128.070297	12047400.0
129.248306	292900.09375
135.7957	324510.3125
145.096893	29877320.0
146.080597	1053838.0
177.374893	399703.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120439
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120439
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120439
SCANS=4598
52.867001	116663.601562
53.038399	261638.09375
54.0336	238538.796875
55.0541	21168540.0
56.049301	15680410.0
57.033298	258215.703125
60.0914	122176.601562
63.159698	137046.703125
65.038597	270560.3125
67.041496	350744.5
67.0541	516248.8125
70.064796	993597.125
72.080704	239281.40625
72.4533	109655.296875
74.023399	5048505.0
80.049202	422342.40625
82.064796	26258270.0
83.048798	624284.875
84.0755	255851.796875
84.080498	4125217.0
99.0914	828942.0
100.075401	10046380.0
116.8638	118166.398438
127.086403	417360.1875
128.070404	25988990.0
145.0849	199495.09375
145.096893	2707509.0
146.080994	2409559.0
163.107697	1127411.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120440
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120440
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120440
SCANS=4599
53.038399	386596.40625
55.054001	22992570.0
55.0588	650478.375
56.049301	16675750.0
57.033501	299556.09375
67.041397	261197.90625
67.054001	569678.0
68.674202	138005.90625
70.064796	901252.875
72.080704	197103.703125
74.023399	6055176.0
80.049004	673569.8125
82.064796	29760930.0
83.049004	985830.3125
84.080498	4924298.0
95.706802	131058.796875
99.0914	912871.375
100.075401	11586670.0
101.0597	147160.296875
117.102501	179732.296875
127.086304	317355.40625
128.070404	30527600.0
145.096893	2584357.0
146.080994	2516762.0
163.107605	1257764.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120441
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120441
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120441
SCANS=4600
53.038399	323492.8125
53.628399	165362.59375
55.054001	21268630.0
56.049301	15953700.0
57.033199	224861.5
67.053902	577615.8125
70.064697	909843.125
71.909698	165507.59375
74.0233	4967235.0
78.461502	187584.0
80.049103	543216.5
82.064796	26545890.0
82.204498	179445.90625
83.048698	640503.5
84.075401	280006.59375
84.080498	4456979.0
99.091301	1075970.0
100.075302	10605040.0
101.059502	195237.296875
123.551399	218753.203125
127.085999	284124.0
128.070297	24774040.0
137.809494	167302.09375
145.096893	2577962.0
146.080902	2182460.0
163.107697	1211495.0
163.249603	225987.5
165.451904	164495.796875
173.500107	216379.703125
182.9561	177751.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120442
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120442
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120442
SCANS=4601
53.038399	258609.09375
55.054001	17815430.0
56.049301	13208780.0
57.033401	191232.703125
60.917099	141425.796875
63.015099	155094.40625
63.568001	145707.796875
67.041199	352867.40625
67.053902	450393.8125
67.115402	173241.59375
70.064697	699269.3125
72.962402	159422.90625
74.0233	4048122.0
74.027603	235948.796875
80.049202	433322.3125
82.064796	20128590.0
83.048599	649114.625
84.080399	3019645.0
88.003098	161299.203125
99.091301	588627.5
100.075302	7972595.0
128.070297	17751000.0
145.096802	1886897.0
146.080704	1528560.0
163.107697	717719.0
197.578506	153965.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120443
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120443
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120443
SCANS=4602
53.0383	272589.59375
55.054001	12950460.0
56.049198	9045795.0
57.0331	276017.59375
61.1768	141012.203125
67.053703	227119.703125
70.064697	495761.3125
74.0233	2946203.0
74.027496	157342.09375
80.049004	265730.3125
82.064697	15996700.0
82.117104	143966.296875
83.048599	341440.3125
84.080399	2419660.0
90.573196	130616.898438
96.080101	152283.296875
99.091301	519292.09375
100.075302	5473415.0
127.086098	265014.90625
128.070297	15394510.0
145.096802	1228412.0
146.080597	1197660.0
157.8022	145628.796875
163.107407	549000.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120444
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120444
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120444
SCANS=4603
55.0546	63282.179688
63.412498	53494.261719
70.065903	55037.050781
71.727303	49341.769531
73.926697	52383.238281
82.065002	209336.5
99.091301	210520.09375
100.075401	717410.3125
103.362198	56428.179688
117.101799	357119.6875
117.1101	66332.296875
127.086304	3593753.0
128.070206	28608940.0
144.610901	70151.15625
145.096695	61576032.0
146.080704	2313999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120445
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120445
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120445
SCANS=4604
80.559097	185734.296875
100.075302	619316.375
117.1017	289373.5
117.377899	210363.203125
117.413399	173129.59375
126.567101	167630.796875
127.086403	2557849.0
128.070297	26827440.0
144.849503	195271.0
144.871399	238799.40625
145.096802	65729440.0
145.336594	323791.5
146.080795	2073371.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120446
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120446
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120446
SCANS=4605
50.593899	128400.101562
70.2631	150758.5
72.877197	119864.601562
84.784302	118921.601562
100.075203	226408.203125
100.382202	143901.0
117.101501	151147.796875
127.086304	1562931.0
128.070404	13008860.0
136.236496	130021.203125
141.466599	120795.601562
145.097	31452940.0
146.080994	920314.875
198.381393	138924.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120448
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hydroxylysine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120448
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120448
SCANS=4606
50.2225	67486.796875
67.954102	75941.976562
85.425598	71775.84375
91.927902	79193.453125
97.979401	69907.71875
100.0755	214858.40625
127.0867	689868.875
128.070496	7029805.0
131.919205	81477.53125
145.097107	17777150.0
146.081207	531590.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120449
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120449
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120449
SCANS=4607
51.0229	1477026.0
53.038502	2363455.0
54.033798	1006859.0
55.054199	1231765.0
55.384602	854786.875
65.038399	5613747.0
66.046501	1342682.0
67.041702	1385960.0
67.054298	966085.3125
77.038597	1429925.0
79.053902	22692280.0
79.059502	2475480.0
80.049103	9681287.0
81.056999	15305440.0
81.062698	1141092.0
82.065498	1015548.0
85.857201	870122.5
86.277397	949648.8125
94.064796	9377813.0
95.048798	24827800.0
95.056099	2471280.0
95.072998	2010244.0
96.044098	2432473.0
96.080399	10412820.0
97.064697	1420704.0
105.044403	15020020.0
106.064796	25847020.0
106.073601	1909003.0
108.044197	2236007.0
109.051697	986800.125
122.0606	1777251.0
123.067596	9290671.0
124.075401	28739360.0
124.0867	2115074.0
134.059799	372024800.0
134.072296	19012220.0
134.077499	12814830.0
137.046997	2873966.0
146.849899	784371.1875
149.057693	967502.125
150.055298	1302238.0
152.070404	300217984.0
152.085602	12755780.0
152.091797	9270263.0
158.097305	951993.625
168.066406	1303174.0
170.080994	97328880.0
170.098602	4014349.0
170.106506	2694254.0
173.696793	873033.3125
179.049896	1087871.0
191.876907	969475.875
198.312103	873470.6875
202.211899	821542.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120451
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120451
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120451
SCANS=4608
53.0387	2038059.0
55.054199	969968.875
59.5616	808744.875
62.352299	864291.1875
63.092098	911973.375
65.0382	5511891.0
66.046402	1654122.0
67.041801	1308652.0
73.114403	962952.875
77.038696	1274018.0
79.053902	22139420.0
79.059502	2655313.0
80.049103	8955949.0
81.056999	13564730.0
81.062798	1606579.0
82.065102	1538367.0
94.064903	8096782.0
95.048798	25240360.0
95.056503	2554462.0
95.072502	2645594.0
96.044098	3155062.0
96.080399	10536410.0
97.064903	1441453.0
105.044296	13895950.0
106.064796	24960680.0
106.073502	1816488.0
107.0495	1127287.0
107.072899	1814980.0
109.052299	1656756.0
122.060501	1158446.0
123.067497	8602602.0
124.075302	29785270.0
124.086899	1606523.0
126.055	1116219.0
134.059799	355126912.0
134.072296	18023670.0
134.077499	12272030.0
137.046494	3743968.0
152.070297	315237408.0
152.085495	12907830.0
152.091904	9637733.0
168.066803	1116349.0
170.080902	109072096.0
170.098495	4807678.0
170.106506	2936441.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120453
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120453
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120453
SCANS=4609
53.038601	1870826.0
56.885201	936744.3125
60.1241	818343.3125
65.0383	4688599.0
66.046402	1303497.0
67.041603	1376637.0
79.053902	19057580.0
79.059502	1593849.0
80.049103	8096222.0
81.056999	12932320.0
81.062798	1473740.0
82.0653	1762774.0
94.064796	8128625.0
95.048798	22527450.0
95.056099	1832635.0
95.073196	937436.375
96.044502	1684821.0
96.080399	10024910.0
97.065399	945196.875
104.259201	814838.375
105.044296	12504020.0
105.053001	2127465.0
106.064796	19181290.0
106.073402	1143122.0
107.049301	1083601.0
107.0728	1495881.0
108.044601	1454783.0
122.060402	1493110.0
123.067596	7615081.0
124.075302	28817940.0
134.059799	356743616.0
134.072296	18004670.0
134.077499	12160210.0
137.047806	2086996.0
152.070297	310737216.0
152.085602	12457120.0
152.091797	9004485.0
168.065796	1055491.0
170.080902	106488600.0
170.106094	3492945.0
180.437195	925462.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120455
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120455
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120455
SCANS=4610
51.023102	1003244.0
53.038399	2618273.0
63.527901	943225.625
64.827698	949233.8125
65.0383	3994480.0
65.042	1836092.0
66.046501	1864952.0
67.041298	1109396.0
74.549797	930449.3125
77.038902	1692011.0
79.053902	20041620.0
79.059502	2353992.0
80.049202	7624734.0
81.056999	11081360.0
81.062698	1243339.0
82.065002	1808394.0
91.041603	1149386.0
94.064697	6944984.0
94.456001	1083201.0
95.048798	21302110.0
95.056198	1993127.0
95.072899	1381695.0
96.044403	1764654.0
96.080399	9872635.0
105.044296	14443480.0
106.064796	19841540.0
107.048599	1105036.0
107.072899	1502372.0
108.044502	1537764.0
122.060402	1387593.0
123.067497	7265374.0
124.075401	27385300.0
134.059692	322949600.0
134.072296	16059530.0
134.077393	10992280.0
137.047699	2288449.0
152.070297	359711488.0
152.085602	14065560.0
152.091797	10839390.0
170.080902	130109000.0
170.098602	4688139.0
170.105896	3650709.0
192.938995	978074.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120456
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120456
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120456
SCANS=4611
53.0387	2073643.0
65.0383	4547566.0
66.046303	1858654.0
67.041397	1135371.0
77.038399	1313901.0
77.384903	1014075.0
79.053902	17311440.0
79.059502	1463314.0
79.933098	930975.8125
80.049103	6140145.0
81.033096	1119722.0
81.056999	12534140.0
82.064903	1555055.0
87.5858	1009891.0
90.1577	1093124.0
94.064796	7830894.0
95.048798	22051160.0
95.056198	1753490.0
95.072601	1881475.0
96.044403	1677793.0
96.080399	7253983.0
97.0644	992311.8125
105.044403	12908780.0
106.064796	20202530.0
109.052299	1158975.0
117.419998	1019025.0
122.059601	1523564.0
123.067497	6642666.0
124.075302	24949410.0
134.059799	314338816.0
134.072296	15195500.0
134.077393	11321240.0
137.047607	2094934.0
152.070297	252178704.0
152.085602	10468280.0
152.091797	7894737.0
170.080902	87190352.0
170.106201	3150790.0
175.041595	901246.625
179.992798	1017165.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120457
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120457
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120457
SCANS=4612
65.009598	1012149.0
134.060196	1113301.0
138.079803	802297.8125
147.589706	876506.0
152.070404	657739200.0
152.085495	35040120.0
152.091797	22463180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120459
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120459
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120459
SCANS=4613
53.509701	935991.625
54.719398	921837.3125
65.537399	904762.6875
74.671204	945995.375
78.491501	884086.875
98.7668	1005602.0
128.631897	988794.8125
134.060394	1386908.0
152.070297	766176512.0
152.085495	35003960.0
152.091599	24910400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120460
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120460
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120460
SCANS=4614
56.266899	1037566.0
56.7906	1168905.0
59.230099	1146022.0
62.910702	949864.8125
91.385101	1434164.0
134.060196	1558603.0
143.738998	1125532.0
152.070496	859753472.0
152.085602	37551480.0
152.091797	28945600.0
173.477707	1666127.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120462
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120462
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120462
SCANS=4615
59.939999	1075692.0
152.070404	704946432.0
152.085495	30716010.0
152.091705	21915810.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120464
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120464
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120464
SCANS=4616
51.089199	852494.875
56.816399	835076.0
65.452904	968215.875
68.754204	832546.125
119.139702	917398.5
134.059692	1364630.0
152.070297	571687872.0
152.085495	26388280.0
152.091599	19118440.0
173.495697	1708178.0
192.893997	871504.3125
199.558502	874490.5
204.584793	935438.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120465
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120465
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120465
SCANS=4617
53.038601	1096001.0
55.054199	562327.1875
65.038399	3788431.0
66.046303	1450366.0
67.041496	693430.375
67.054001	662361.3125
77.038399	1880958.0
79.054001	10028740.0
80.049202	5616208.0
81.057098	6275638.0
82.065002	1110860.0
94.064903	3556431.0
95.042297	590417.3125
95.048897	11891300.0
95.072701	681325.375
96.044098	1309033.0
96.080597	3983697.0
105.037697	595471.375
105.044601	6750067.0
106.065002	9491756.0
107.072998	706895.875
108.044403	714396.8125
118.065102	764975.875
123.067596	2692414.0
124.0756	9789896.0
134.059906	118621200.0
137.047104	1076996.0
152.070602	112454400.0
154.915207	416713.5
170.081207	20776490.0
189.184692	440315.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120467
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120467
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120467
SCANS=4618
53.038502	1166443.0
54.033901	462652.59375
65.038498	2614922.0
66.046501	896454.125
67.041702	732183.8125
77.038399	1937709.0
79.054001	10937380.0
80.049301	4514293.0
81.057098	5502987.0
82.064903	920166.8125
87.426003	412125.6875
94.064903	3669655.0
94.156799	430208.0
95.042297	682029.6875
95.048897	10754530.0
95.0728	1094736.0
96.044296	1349859.0
96.080498	4920599.0
105.044601	5361553.0
106.057503	619686.125
106.065002	10015830.0
107.072502	694111.5
108.044701	566837.625
122.059799	556438.625
123.067703	3357220.0
124.065804	676904.375
124.0755	12811220.0
134.059906	145216992.0
135.066406	428512.0
137.046799	1081183.0
144.489807	430563.0
150.054993	510536.40625
152.070496	103339104.0
170.0811	15948000.0
170.093796	302829.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120469
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120469
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120469
SCANS=4619
53.038502	1315803.0
55.054298	693587.5
59.625801	433975.90625
60.805302	419126.1875
65.038498	2646689.0
66.046303	978269.375
67.041603	702668.125
67.0541	537199.3125
69.174004	408030.6875
77.038498	1580588.0
79.0541	10334360.0
79.252296	408772.1875
80.049301	4377289.0
81.057198	6519748.0
82.0653	937150.3125
94.065002	3664939.0
95.049004	11407680.0
95.073097	637022.875
96.044296	1378733.0
96.080597	4207215.0
97.064796	501166.0
105.044601	5724526.0
106.065002	9984755.0
107.049004	499799.0
107.0728	962538.3125
118.064903	825929.1875
122.059799	701661.875
123.067703	2640359.0
124.0756	11593310.0
134.059906	126210000.0
137.046906	1215158.0
152.070602	100917904.0
170.0811	17578280.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120470
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120470
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120470
SCANS=4620
53.038399	1070326.0
55.0541	746932.125
55.960499	374096.8125
65.0383	2874297.0
66.046097	713995.625
67.041397	842825.375
67.054001	574124.375
72.076698	344602.8125
77.0383	2227302.0
79.053902	12186060.0
80.049202	5130002.0
81.0569	6733910.0
82.065002	500995.8125
91.350502	339122.5
93.400398	388239.59375
94.059998	361230.59375
94.064796	3714733.0
95.048798	12699010.0
95.072304	575641.125
96.044098	1387096.0
96.080498	4721303.0
97.064796	382435.0
105.044403	5388169.0
106.064903	10292390.0
107.072998	649010.375
108.044601	566024.3125
118.065002	696363.375
122.059799	795706.375
123.067703	3677531.0
124.075401	12219870.0
134.059692	133852896.0
137.047104	1222853.0
147.198593	389987.90625
150.054794	566873.8125
152.070297	107689400.0
170.080902	17728220.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120472
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120472
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120472
SCANS=4621
51.022999	413357.3125
53.001999	378894.1875
53.038601	996056.625
53.2789	390995.8125
55.0541	574960.875
58.690498	416544.3125
62.467499	316147.5
65.038399	2624288.0
66.046303	816481.875
67.041298	437047.3125
77.038498	1657114.0
79.049202	491537.6875
79.0541	8551855.0
80.049301	3893578.0
81.057098	5773384.0
82.064903	1117876.0
94.064903	3568952.0
95.048897	9704465.0
95.072998	744182.375
96.044296	815400.1875
96.080498	4407667.0
105.044601	4992324.0
106.065002	8744587.0
107.072601	359341.40625
108.0448	422918.90625
118.0644	463827.90625
122.059799	714912.875
123.067596	3010326.0
124.0756	11387480.0
131.679993	333267.8125
134.059906	125721200.0
137.046799	798982.875
150.055099	459468.8125
152.070602	84479872.0
168.066605	491224.0
169.132202	444712.5
170.0811	13583090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120473
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120473
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120473
SCANS=4622
50.040001	290472.3125
53.334499	290892.3125
54.097599	273632.5
65.312103	324209.59375
78.611702	325296.5
100.700897	356403.0
103.090202	302223.1875
128.338806	302961.59375
134.060104	1123119.0
152.070496	221006400.0
173.514008	350219.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120475
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120475
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120475
SCANS=4623
51.939301	328795.09375
53.381401	302976.1875
54.278301	271879.09375
67.711601	316947.8125
71.201202	299160.6875
100.148804	389937.3125
129.351196	304474.1875
134.059692	722636.375
152.070206	195746896.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120476
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120476
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120476
SCANS=4624
51.523701	281720.09375
93.557404	307094.6875
134.059296	629057.125
152.070404	178992304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120477
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120477
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120477
SCANS=4625
50.530201	331815.3125
57.0317	301637.59375
64.015198	320185.8125
66.069702	315086.8125
72.354698	304487.5
101.481796	297537.1875
134.059601	913741.875
134.252701	396906.8125
151.561905	422154.09375
151.818207	548114.125
151.886307	312677.1875
152.070099	196246800.0
152.328506	424007.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120478
PEPMASS=170.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120478
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120478
SCANS=4626
55.581402	285826.09375
58.1273	285682.40625
59.377499	271962.5
60.5345	273593.3125
69.5084	309537.8125
78.448799	292819.3125
104.377701	378495.8125
134.059799	741853.6875
143.374405	311356.1875
151.559204	317613.6875
152.070404	192113104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120479
PEPMASS=228.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxycytidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120479
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120479
SCANS=4627
52.018002	62780.429688
53.038399	32820.53125
57.033298	30944.890625
67.028801	98633.117188
67.033096	10854.650391
68.012802	99392.34375
69.033203	132425.09375
69.044403	642505.125
69.049202	88509.726562
71.023598	31493.369141
71.027603	9511.120117
71.048798	153743.40625
71.053703	17274.310547
73.028099	244459.40625
73.033096	30169.099609
75.043503	7081.839844
81.033096	66304.492188
94.039597	338999.09375
94.047096	29305.240234
95.023598	2329591.0
95.031197	214717.796875
95.034599	86510.226562
99.043701	221688.90625
112.050102	32388120.0
112.0597	2340066.0
112.064003	1114431.0
113.035103	18980.470703
113.053902	23288.539062
117.054298	507341.8125
117.0644	36418.988281
131.014008	10468.669922
207.025299	9343.30957
221.738205	9566.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120480
PEPMASS=228.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxycytidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120480
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120480
SCANS=4628
52.018101	31407.259766
53.038399	20479.349609
57.033199	21907.75
67.028801	45732.671875
68.012802	35437.429688
69.033203	56519.101562
69.044502	328706.6875
69.049202	46743.730469
71.023804	16837.259766
71.027802	7980.640137
71.048897	70293.726562
71.053497	18281.689453
72.629501	7408.779785
73.028099	123583.0
73.033203	13168.049805
81.033096	33918.140625
92.417397	10453.330078
94.039597	168473.296875
95.023697	1106131.0
95.031197	105945.296875
95.034798	39823.558594
99.043701	112221.296875
112.050201	15879120.0
112.059799	1214590.0
112.064102	539965.375
113.034798	13011.240234
113.055199	10598.009766
117.054298	248469.0
131.509705	9597.25
146.216202	20142.369141
170.703796	10256.040039
173.4953	14261.55957
185.9245	9048.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120481
PEPMASS=228.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxycytidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120481
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120481
SCANS=4629
52.0182	338301.8125
53.038601	74155.8125
57.033401	56484.25
67.028999	441232.90625
68.013	391298.8125
68.969101	34964.261719
69.033401	197609.203125
69.044601	2436048.0
69.118103	18873.830078
69.122803	29078.980469
71.023903	112747.5
71.049103	181159.203125
73.024399	16496.089844
73.028397	301016.3125
75.043999	11405.009766
81.033501	67853.882812
93.920197	21094.869141
94.040001	1067541.0
94.1632	15954.299805
94.894897	21389.039062
94.9021	98031.96875
94.909302	15334.480469
95.023903	7243707.0
95.141899	33796.429688
95.150002	65196.210938
95.155899	16938.060547
99.043999	147286.703125
111.043297	18459.679688
111.401604	18496.640625
111.852402	19581.169922
111.863899	20369.349609
111.878899	42429.421875
111.8853	122239.5
111.894501	799411.3125
111.903801	85184.796875
111.9114	76207.28125
111.918602	28779.439453
111.924599	17940.529297
111.938004	17342.199219
111.945	24541.960938
111.9534	38031.210938
112.050499	64365440.0
112.152397	22016.210938
112.159698	23244.060547
112.167	21641.970703
112.179604	20456.939453
112.193901	98368.367188
112.201599	329198.8125
112.211998	575537.375
112.2174	138588.703125
112.226402	42562.121094
112.233704	32717.449219
112.240898	11879.709961
112.705299	17693.439453
113.053902	34570.789062
113.361504	16960.429688
117.054703	216939.09375
202.077103	512.099976
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120482
PEPMASS=228.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxycytidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120482
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120482
SCANS=4630
52.018101	326956.59375
53.038502	64444.78125
57.033298	64643.519531
62.040001	10494.240234
64.695602	10833.459961
67.0289	408062.59375
68.012901	390392.6875
68.969803	42760.25
69.008003	13571.009766
69.033302	178760.796875
69.044502	2314062.0
69.121498	28577.419922
71.023804	116107.601562
71.048897	156581.90625
73.028198	271759.8125
81.033401	55183.878906
93.920601	21658.119141
94.039803	978477.0
94.903	110257.101562
94.908699	19587.189453
95.023804	6711750.0
95.141197	34659.820312
95.148598	78857.203125
99.0439	133947.296875
110.762398	16006.980469
111.0438	20371.890625
111.401604	17136.210938
111.722298	22213.960938
111.740097	25949.029297
111.851601	17780.970703
111.866203	42554.390625
111.877502	56464.800781
111.895699	986780.375
111.903397	179464.703125
111.920197	34094.101562
111.929001	35622.550781
111.959297	40678.910156
112.050301	65054140.0
112.1464	27124.089844
112.159203	28130.009766
112.176697	35987.910156
112.183899	30024.349609
112.189903	39782.539062
112.195396	79144.773438
112.200798	325427.6875
112.210197	669360.875
112.217796	118400.5
112.2314	18120.949219
112.239601	26972.380859
112.270302	14340.299805
112.380798	30364.109375
113.054001	34117.949219
117.054497	249098.796875
202.076797	316.76001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120483
PEPMASS=228.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxycytidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120483
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120483
SCANS=4631
52.0186	322709.1875
53.038898	72638.898438
57.033798	59706.5
67.029503	408915.8125
68.013496	356879.1875
68.017502	11350.530273
68.037903	12683.620117
68.969398	27367.550781
69.008499	14695.05957
69.033897	195911.40625
69.045097	2198045.0
69.1231	19047.400391
71.024498	126598.0
71.0495	152422.5
71.0532	13870.139648
73.0289	273371.3125
81.033997	70661.898438
85.039803	15982.839844
94.040604	947287.3125
94.902298	75381.0625
95.024597	6496623.0
95.143799	28633.789062
95.150597	21807.830078
99.0448	151609.796875
110.762901	16998.25
111.043999	21550.460938
111.721603	54561.871094
111.840797	12944.830078
111.8619	19182.359375
111.872704	15092.5
111.879898	31861.119141
111.894798	614497.6875
111.901703	151126.09375
111.910202	64425.261719
111.918999	32219.660156
111.929901	21065.449219
111.939102	22917.570312
111.944	15368.179688
111.959602	43111.261719
112.0513	62124832.0
112.154701	30066.169922
112.156097	30268.570312
112.167999	20364.630859
112.178497	34333.621094
112.1875	50262.699219
112.197502	147950.703125
112.203598	259060.296875
112.212997	229632.703125
112.218102	141411.296875
112.372398	21104.400391
112.3825	45582.109375
113.054901	43033.359375
117.055496	242227.0
202.077896	451.690002
228.271698	13797.30957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120484
PEPMASS=228.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxycytidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120484
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120484
SCANS=4632
52.0182	310022.1875
53.038601	70361.523438
57.033401	60615.671875
67.028999	372110.09375
68.013	348026.6875
68.969704	37865.628906
69.008102	15314.860352
69.033401	165323.796875
69.044601	2157980.0
69.122002	33548.128906
70.028397	12369.969727
71.024002	105481.101562
71.049103	139913.5
73.024399	14077.709961
73.028297	252154.90625
81.033501	74347.117188
85.0392	12004.330078
93.920502	19966.490234
94.039902	922999.625
94.163101	13888.200195
94.903	95460.703125
94.909103	16299.490234
95.023903	6375669.0
95.141899	17327.900391
95.149101	83942.59375
99.043999	138503.09375
111.401901	16670.400391
111.727501	55284.519531
111.739601	12096.209961
111.847	28806.939453
111.856903	33715.5
111.865601	23623.839844
111.881302	107675.398438
111.895599	816255.375
111.902298	222034.703125
111.915298	55497.628906
111.927299	49311.648438
111.937103	43310.710938
111.946404	22167.859375
111.960098	33436.960938
112.050499	58853800.0
112.158997	35626.109375
112.169601	37223.160156
112.178703	40627.488281
112.190399	101228.796875
112.193497	95819.117188
112.201797	130657.898438
112.2108	707068.375
112.2285	34821.109375
112.234001	17143.849609
112.248901	23815.720703
112.259003	12620.570312
112.374603	61080.609375
112.384201	14993.389648
112.705299	18872.060547
113.054199	36252.46875
117.054703	233200.703125
202.078094	460.829987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120485
PEPMASS=228.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxycytidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120485
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120485
SCANS=4633
52.018101	251891.5
53.038502	63102.648438
57.033401	45619.609375
67.028999	345518.8125
68.013	306623.6875
69.033401	148820.203125
69.044601	1799530.0
70.028397	10485.389648
71.020699	8050.870117
71.023903	86731.507812
71.048897	135891.09375
73.028297	224970.296875
81.033401	64515.730469
94.039902	784011.0
95.023903	5536602.0
99.043999	118273.101562
111.043297	14015.75
111.7267	57006.089844
112.0504	53935512.0
112.375603	51916.441406
113.053902	44867.339844
117.054604	203796.703125
202.078094	754.299988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120486
PEPMASS=113.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citraconic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120486
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120486
SCANS=4634
53.002399	26220.300781
55.017601	68408.703125
55.150501	11380.580078
57.033298	145135.296875
57.036701	20635.849609
62.123699	9767.339844
63.672298	11801.0
67.017502	88810.320312
75.646797	11378.379883
85.028099	4526384.0
85.0345	469652.6875
85.037498	161182.0
97.007202	100002.0
99.0028	48178.269531
103.039101	27909.679688
111.023697	15785.219727
113.023003	3578563.0
113.032799	250050.90625
113.037003	116956.296875
131.0336	164327.796875
139.801498	13777.389648
145.049103	14853.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120487
PEPMASS=113.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citraconic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120487
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120487
SCANS=4635
50.9035	30539.849609
53.117401	29067.419922
53.995499	27414.869141
55.017799	55059.730469
57.033199	145950.0
67.017601	98978.296875
67.021202	35742.5
70.1987	28011.550781
85.028099	5242200.0
85.0345	559256.125
85.037498	196241.0
97.007301	80044.648438
99.003197	57762.910156
103.039101	33851.859375
104.727097	33001.410156
113.023003	4011998.0
113.032799	296616.5
113.037201	131786.0
117.277298	32071.660156
131.033493	220258.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120488
PEPMASS=113.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citraconic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120488
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120488
SCANS=4636
53.002201	41772.96875
55.017899	64119.128906
57.033298	133392.40625
62.754501	34938.359375
67.017799	80332.78125
68.426003	29421.740234
85.028099	4410541.0
85.0345	461207.8125
85.037498	144869.796875
97.007401	105358.101562
107.139297	35064.621094
113.022903	3380332.0
113.0327	243730.796875
113.037003	103272.601562
131.033707	184794.796875
189.020996	32885.25
194.261398	35096.429688
198.714203	34118.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120489
PEPMASS=113.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citraconic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120489
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120489
SCANS=4637
52.496899	26427.449219
55.017899	35706.691406
57.033501	73140.46875
64.743698	28328.369141
67.0177	44042.640625
70.703903	27877.230469
81.706703	26302.019531
85.028099	2791134.0
85.0345	285707.09375
85.837601	32024.539062
93.627998	31425.849609
95.050003	35398.859375
95.8554	28593.439453
97.007202	103556.398438
99.003502	57250.820312
99.009903	32429.980469
103.097504	26612.410156
106.653	28483.939453
113.023003	2053209.0
113.032799	137957.59375
131.033401	137317.703125
175.875198	28948.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120490
PEPMASS=113.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citraconic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120490
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120490
SCANS=4638
54.726501	18491.849609
57.0336	31414.869141
58.792	18475.039062
67.017998	23691.150391
82.252502	20308.650391
85.028099	1503399.0
85.0345	152975.296875
86.124001	19706.75
97.007301	133775.203125
99.002899	71444.5
111.0233	21101.939453
113.023003	1052764.0
113.033096	85787.546875
115.923203	19336.269531
131.034607	42397.851562
169.243195	19987.960938
173.475296	43660.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120491
PEPMASS=113.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citraconic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120491
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120491
SCANS=4639
57.033298	747669.3125
57.036701	139332.203125
58.734001	64371.410156
67.0177	150431.296875
85.028099	36597408.0
85.0345	4103926.0
85.037498	1333263.0
103.038597	478859.6875
113.023804	80159.4375
116.862396	64279.328125
165.263	69420.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120492
PEPMASS=113.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citraconic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120492
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120492
SCANS=4640
50.446499	253892.0
55.442699	191007.203125
57.033298	893647.375
60.583401	184652.203125
73.716797	186917.703125
73.881401	180679.09375
85.028099	39127140.0
85.0345	4467584.0
85.037598	1536228.0
103.038597	585720.1875
131.090698	288468.59375
149.134796	191249.796875
154.939606	182299.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120493
PEPMASS=113.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citraconic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120493
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120493
SCANS=4641
57.033401	1100876.0
59.808201	240131.796875
63.252899	264296.8125
85.021896	1238443.0
85.028099	40051600.0
85.034599	4385547.0
85.037598	1559753.0
96.8125	244431.5
103.039398	361233.5
135.463501	286884.59375
139.379898	258688.0
173.476898	431606.40625
180.041199	253050.59375
197.603104	287481.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120494
PEPMASS=113.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citraconic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120494
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120494
SCANS=4642
57.033501	391048.3125
64.419998	242857.5
72.484703	255231.796875
84.258598	236269.5
85.028099	22503970.0
85.0345	2490672.0
85.037399	741939.5
103.038696	324938.0
115.666199	267701.0
119.785103	201266.796875
143.6073	231713.09375
186.246307	253528.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120495
PEPMASS=113.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citraconic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120495
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120495
SCANS=4643
82.380501	162057.40625
85.028099	6771913.0
85.034401	740200.3125
99.689201	139277.40625
102.834999	141121.0
124.352699	155228.40625
125.530197	144124.0
178.040405	142082.90625
182.811996	127176.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120496
PEPMASS=136.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Homocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120496
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120496
SCANS=4644
54.0336	5449.680176
55.9342	11641.040039
55.937099	6272.200195
56.045799	175068.296875
56.049198	5051230.0
56.0527	895411.875
56.054401	197592.40625
56.076302	10046.919922
56.6987	3345.610107
56.9645	3153.120117
58.9324	3440.610107
59.940399	8120.919922
71.929298	7615.009766
71.940102	4089.280029
71.990601	4201.27002
72.936798	13764.169922
73.005203	29343.439453
73.0103	886283.375
73.015503	112576.296875
73.017899	32344.589844
74.0233	73369.40625
74.028503	10294.339844
74.0597	35488.589844
84.044197	10748.719727
85.028	6707.580078
90.036797	8920529.0
90.0438	893994.3125
90.046997	328997.5
90.092102	12124.910156
90.947098	14423.05957
91.054497	6584.509766
100.021103	22211.619141
101.005302	21092.650391
102.054604	92689.25
108.958397	4549.189941
109.0112	4062.659912
117.946297	5045.160156
118.0317	603239.875
118.042297	40628.078125
118.0466	20308.259766
119.0158	24342.460938
119.0354	4466.660156
125.960899	6778.930176
135.946594	5907.72998
135.956894	7286.069824
136.042404	855706.625
136.055099	44010.460938
136.060806	44868.121094
153.955704	4823.430176
161.728806	4022.590088
203.763794	3556.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120497
PEPMASS=136.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Homocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120497
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120497
SCANS=4645
55.9342	24218.439453
56.045898	342643.6875
56.049198	10132580.0
56.0527	1806771.0
56.054501	389257.3125
59.940498	28390.339844
60.719002	26156.240234
73.0103	1844021.0
73.015503	234348.796875
73.017899	73861.21875
74.0233	146869.59375
74.059898	74888.09375
83.303398	28456.130859
86.868698	24361.810547
90.036797	17795490.0
90.0438	1796180.0
90.046997	620969.5
99.757401	24515.060547
100.021896	43508.148438
101.005302	38814.609375
102.054604	186953.203125
118.031799	1336898.0
118.042198	98600.78125
119.015999	60607.261719
136.042404	1796090.0
136.055099	96738.5625
136.060898	99459.28125
159.848297	27665.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120498
PEPMASS=136.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Homocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120498
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120498
SCANS=4646
56.045898	283731.40625
56.049301	8051391.0
56.0527	1391235.0
56.054501	330860.3125
57.3125	48268.070312
61.286098	58829.0
72.936897	53032.488281
73.0103	1444591.0
73.015503	174536.40625
74.023399	147291.0
85.8535	53884.558594
90.036797	15354850.0
90.0438	1476766.0
90.046997	556809.625
102.054703	150794.0
118.031799	1128920.0
136.042404	1589466.0
136.061203	79613.023438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120499
PEPMASS=136.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Homocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120499
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120499
SCANS=4647
56.045898	230070.5
56.049301	5500794.0
56.052799	972925.125
56.054501	174072.5
73.0103	1055972.0
73.015503	126493.203125
75.7276	34774.558594
90.036903	9805518.0
90.0439	958726.8125
90.047096	335981.90625
91.281097	38340.339844
102.054398	128714.601562
102.061401	43813.050781
118.031799	647529.3125
119.015297	42936.070312
135.693497	35870.210938
136.042404	1090725.0
136.061401	62866.46875
150.605606	36823.96875
150.909805	39529.101562
191.077698	37133.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120500
PEPMASS=136.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Homocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120500
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120500
SCANS=4648
50.8974	26893.429688
56.0457	128303.203125
56.049198	3957277.0
56.0527	658306.125
56.054401	129019.101562
59.9403	36340.578125
71.973503	26594.060547
72.936897	26398.400391
73.0103	683907.5
73.015503	80796.898438
74.023499	64737.351562
74.027802	31293.140625
74.060204	28210.439453
74.916901	26246.990234
80.931999	25079.859375
84.823601	30268.160156
90.036797	7418638.0
90.0438	679626.3125
90.046997	269538.59375
90.947701	27709.419922
91.053703	30262.970703
102.054398	83213.59375
117.145203	28258.490234
118.031799	484455.0
118.042	33925.238281
135.956406	36430.859375
136.042297	842218.0
136.061707	42917.910156
173.494705	31003.429688
176.273895	29629.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120501
PEPMASS=136.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Homocysteine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120501
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120501
SCANS=4649
53.0695	496153.5
56.0494	1110672.0
83.2687	480209.1875
90.036903	108771696.0
90.0439	10841000.0
90.047096	3845033.0
97.150803	548072.8125
114.358101	554582.5
118.031799	216980896.0
118.042297	14516470.0
118.0466	7635602.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120502
PEPMASS=136.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Homocysteine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120502
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120502
SCANS=4650
55.321701	437548.5
56.0495	776111.3125
58.1049	423722.40625
59.235401	404529.8125
65.348	526658.875
90.036903	52971760.0
90.043999	5125720.0
90.047203	2014059.0
118.031898	103921600.0
118.042297	6900720.0
118.0467	3777629.0
119.180397	474729.40625
127.493103	406310.40625
128.8004	435928.5
141.612503	413891.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120503
PEPMASS=136.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Homocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120503
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120503
SCANS=4651
56.049198	1295108.0
73.0103	208277.09375
74.0233	16105.980469
74.0597	7633.899902
74.293098	3170.76001
89.355301	3795.209961
90.036797	1602446.0
91.054199	5024.810059
102.054497	12150.599609
118.0317	53854.921875
118.063499	3570.0
136.042297	54001.75
136.061005	11798.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120505
PEPMASS=136.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Homocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120505
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120505
SCANS=4652
55.984001	3986.719971
56.049301	1482952.0
56.054298	39591.199219
59.864201	5122.509766
73.010399	230591.09375
74.023499	20623.859375
74.059799	7483.959961
84.044098	6081.27002
90.036903	1730680.0
91.054001	5954.060059
101.005203	5975.700195
102.054604	18184.259766
118.031799	58382.359375
132.670197	4995.459961
136.042297	54929.640625
136.061493	11310.5
136.166504	5577.649902
169.568893	5286.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120507
PEPMASS=136.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Homocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120507
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120507
SCANS=4653
52.841999	4223.549805
56.049198	1709167.0
56.054199	42877.71875
59.659901	4929.990234
73.0103	279162.3125
74.0233	16881.179688
74.0597	14870.200195
90.036903	2173496.0
90.144501	4588.709961
91.053902	10063.900391
102.054497	20842.460938
116.391899	4466.430176
118.024002	5632.180176
118.0317	71780.90625
132.729095	5869.930176
136.042297	75199.25
136.061295	11977.580078
157.856903	4425.990234
186.4879	4803.180176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120508
PEPMASS=136.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Homocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120508
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120508
SCANS=4654
56.049301	1508631.0
73.0103	258942.0
74.023399	20060.119141
74.0597	9453.19043
77.2332	4248.870117
82.535202	4459.490234
90.036797	1917172.0
91.053802	6099.390137
100.021599	7307.060059
102.054604	17606.310547
118.031799	63671.070312
134.211807	4680.450195
136.042297	61012.691406
136.061707	12675.519531
164.083405	4351.02002
181.8936	4026.810059
195.037796	4051.439941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120510
PEPMASS=136.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Homocysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120510
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120510
SCANS=4655
55.993698	16082.129883
56.049301	1097938.0
56.103901	6145.080078
56.1068	14946.330078
73.010399	175745.90625
74.023399	14379.049805
74.059799	6158.890137
84.0439	5612.859863
89.923599	15878.269531
90.036903	1350826.0
90.153397	11724.5
91.054298	8093.72998
91.661697	4971.029785
92.794098	4681.209961
102.054703	14015.110352
118.031898	43745.230469
136.042496	45575.238281
136.061493	14096.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120512
PEPMASS=136.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Homocysteine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120512
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120512
SCANS=4656
56.049301	44609.269531
73.010399	10131.339844
90.036903	1677837.0
113.749298	3747.620117
118.031799	2782368.0
157.297806	3901.399902
159.057907	3662.879883
186.616592	3817.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120513
PEPMASS=136.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Homocysteine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120513
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120513
SCANS=4657
56.049301	42119.589844
57.573299	4906.709961
68.553802	4784.339844
70.526604	3999.790039
73.010399	5979.370117
73.913902	4239.75
76.680496	4415.169922
82.816704	5142.310059
90.036903	1749504.0
118.031799	3033169.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120515
PEPMASS=136.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Homocysteine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120515
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120515
SCANS=4658
56.049301	9797.719727
62.9594	5328.189941
65.013901	4888.810059
71.435204	5340.970215
90.036903	715737.0
118.031799	1205752.0
129.302597	5423.029785
168.427094	6773.049805
170.613007	5415.819824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120517
PEPMASS=136.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Homocysteine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120517
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120517
SCANS=4659
54.819	3292.340088
56.0494	5860.77002
71.400299	3492.280029
90.036903	258609.90625
118.031799	463662.1875
130.929199	3708.879883
137.442703	3667.540039
189.367706	4638.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120519
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenylethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CN)O
INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120519
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120519
SCANS=4660
50.015301	9326.820312
51.0228	71518.046875
51.0257	9748.160156
53.038502	12545.580078
65.0383	50923.660156
67.054199	8179.669922
77.0383	135770.0
78.0466	6749.27002
79.054001	25953.150391
80.049103	29152.099609
81.136703	5991.0
91.053902	777685.125
91.060997	70681.539062
91.064102	25759.349609
92.049599	10310.459961
93.069603	412826.5
93.077003	40918.390625
94.064796	42720.390625
95.048798	1538247.0
95.056396	136278.296875
95.0597	52367.730469
102.046097	108379.296875
103.053902	3605872.0
103.062401	291088.5
103.0662	121491.0
104.0494	7727.540039
105.044403	898745.875
105.053101	67272.78125
105.057098	40837.789062
110.0606	9772.950195
118.064796	94465.117188
119.072701	62440.179688
120.080498	7244097.0
120.091202	449355.8125
120.095596	251812.5
121.064499	18453.369141
129.045197	6984.120117
138.054901	18003.589844
138.091293	17907.5
144.2966	6224.97998
146.222198	9501.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120520
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenylethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CN)O
INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120520
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120520
SCANS=4661
51.0228	51083.890625
65.0382	38638.570312
77.0383	69010.007812
79.054298	17915.400391
80.049301	23660.550781
91.053902	451619.90625
91.060997	39544.480469
92.049698	14651.129883
93.056999	17621.759766
93.069504	234358.0
93.076698	20348.919922
94.064796	36828.789062
95.048798	926145.3125
95.056396	83154.609375
95.0597	31269.640625
102.045998	67783.40625
103.053802	2202007.0
103.062401	170849.40625
103.066101	79112.3125
105.044296	579104.375
105.053001	46099.699219
105.057297	18504.910156
111.971001	8324.150391
118.064796	52568.25
119.072601	43226.390625
120.080399	4641559.0
120.091202	285963.5
120.095497	165978.5
121.065002	17261.890625
138.054596	24126.599609
138.092102	14860.730469
146.217407	17255.320312
146.227707	11744.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120522
PEPMASS=120.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenylethanolamine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CN)O
INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120522
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120522
SCANS=4662
76.232399	65213.628906
79.0541	145756.0
84.206802	72096.679688
91.053802	540200.3125
93.069504	6011169.0
93.076897	611634.375
94.065399	127724.703125
96.486099	81171.359375
103.053802	4888566.0
103.062401	437133.0
107.978699	67417.679688
120.080299	680164.375
145.928894	70702.570312
161.935806	69872.703125
172.234299	62095.828125
173.478806	144594.40625
197.064194	74810.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120524
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenylethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CN)O
INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120524
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120524
SCANS=4663
50.015301	69125.65625
51.0229	1104191.0
53.036499	8642.299805
53.038601	99251.757812
54.033699	24599.490234
57.1581	8558.070312
63.0196	10136.849609
63.023102	42849.011719
65.038498	532300.625
67.054298	34753.378906
75.023102	19950.279297
75.426498	8099.629883
76.031303	10596.69043
77.038498	6807190.0
78.046303	73483.101562
79.054199	241369.40625
80.049301	284944.40625
89.039001	15571.799805
91.054199	6964128.0
92.0495	43986.941406
92.062401	17236.109375
93.057098	130173.0
93.069801	3651557.0
94.065102	159816.59375
95.049004	10663400.0
95.306	12744.339844
96.044701	10488.549805
97.053497	17783.150391
101.038597	14682.709961
102.046501	849836.625
102.765602	25119.919922
103.054199	27262190.0
103.344101	23694.470703
104.0494	59162.519531
105.044701	4151149.0
105.057602	116683.601562
106.041801	23056.310547
110.060097	33201.570312
117.057701	35458.550781
118.065201	846327.8125
119.073097	402562.0
119.718102	29271.279297
120.080704	37263640.0
120.445099	30236.720703
121.065002	19162.640625
126.694099	10731.990234
129.045807	11104.580078
144.0811	33358.648438
188.841003	10014.959961
202.079605	449.299988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120525
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenylethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CN)O
INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120525
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120525
SCANS=4664
50.015202	72682.34375
51.0229	1090279.0
52.434101	8469.070312
53.0364	7682.120117
53.038502	94878.460938
54.033699	36253.359375
55.017899	9753.0
62.015202	12541.530273
63.023102	33080.921875
65.038498	554124.375
67.0541	30661.349609
69.659103	7446.75
74.0158	9230.330078
75.023003	16536.640625
76.030998	14547.589844
76.212303	8957.389648
77.038399	7316003.0
78.046303	69431.078125
79.0541	283014.8125
80.049301	337255.90625
89.039101	14911.290039
91.0541	7228325.0
92.049301	42522.589844
92.062202	23960.75
93.057098	116954.101562
93.069702	3724858.0
94.064903	163882.5
94.796898	11917.25
95.048897	11109390.0
97.053398	14591.200195
101.038696	20863.369141
102.046402	903707.1875
102.761597	13940.709961
102.770103	25403.779297
103.0541	28255210.0
103.339798	19021.980469
103.348099	16333.919922
104.0494	46528.628906
104.062103	15149.629883
105.044601	4261129.0
105.057503	111512.101562
106.041603	37957.050781
110.059898	37042.308594
117.057198	29785.789062
118.065102	908860.5
119.048599	11171.910156
119.073097	463974.40625
119.712997	16932.230469
119.723801	32976.660156
120.080597	39356900.0
120.4394	26787.429688
120.449997	14449.950195
121.064903	20436.369141
129.044998	8147.25
144.080597	30696.490234
173.498993	11034.610352
202.078903	383.230011
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120527
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenylethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CN)O
INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120527
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120527
SCANS=4665
50.015301	74613.9375
51.0229	1143863.0
53.038601	88900.976562
54.033699	36625.101562
62.014999	8301.80957
63.022999	39030.109375
65.038498	546659.3125
67.054199	27298.929688
73.131599	8606.759766
75.023003	14309.290039
76.0308	13173.209961
77.038498	7552646.0
78.046303	77841.609375
79.0494	13822.589844
79.0541	285463.6875
80.049301	323709.1875
89.038696	13256.110352
91.0541	7341506.0
92.049301	60615.25
92.062302	22524.039062
93.057198	135459.796875
93.069801	3785424.0
94.041	12865.570312
94.065102	148139.40625
95.049004	11502060.0
96.045097	12312.860352
97.053001	11268.30957
101.038696	23976.740234
102.046501	908102.125
102.7668	15099.30957
103.054199	29614400.0
103.342598	17287.310547
104.049301	57825.839844
105.044701	4340149.0
105.057503	114431.703125
106.041603	33451.261719
109.140999	10253.179688
110.059998	38516.050781
117.057404	42579.941406
118.065201	915005.1875
119.073097	458062.59375
119.083199	17499.660156
119.719704	28102.009766
119.923698	10666.469727
120.080704	39711760.0
120.443802	22901.789062
121.064598	17342.820312
138.091202	20057.140625
144.080994	30739.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120529
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenylethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CN)O
INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120529
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120529
SCANS=4666
50.015301	75959.023438
51.022999	1206308.0
53.038601	89804.546875
53.3064	7454.089844
54.033798	29426.320312
63.023102	34933.429688
65.038597	566523.125
67.054199	40582.300781
74.015099	9292.469727
75.023201	21541.029297
76.030502	14611.80957
77.038597	7395937.0
78.046402	68478.34375
79.042099	9534.179688
79.0495	18686.300781
79.054199	303292.90625
80.0494	303326.90625
88.031303	8629.820312
89.038902	15130.360352
91.054199	6960872.0
92.049599	52096.058594
92.0625	14228.360352
93.057404	113875.703125
93.069901	3620274.0
94.040703	10413.950195
94.059402	13083.169922
94.065102	157128.796875
95.049103	10808410.0
96.044601	9027.780273
97.053299	21545.210938
101.038696	22681.359375
102.0466	842717.6875
102.763496	12584.219727
103.054298	27471770.0
103.338501	8147.319824
103.345901	16183.889648
104.049599	65404.738281
104.061897	10204.549805
105.0448	4212519.0
106.041901	29357.480469
110.060204	30081.539062
117.057297	37217.921875
118.0653	877661.8125
119.073196	420438.6875
119.083298	21098.669922
119.715302	18172.099609
119.725098	14813.389648
119.867302	12618.610352
120.080803	37686480.0
120.439102	15926.269531
120.4487	19253.789062
121.065102	25814.919922
138.091599	19721.25
144.081207	33175.921875
202.078598	284.440002
202.129303	10402.030273
202.862198	8891.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120531
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenylethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CN)O
INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120531
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120531
SCANS=4667
50.015301	65024.039062
50.827	8377.379883
51.0229	995024.625
53.038601	80494.453125
54.033798	33201.191406
58.66	8647.049805
62.014999	11942.480469
63.022999	20959.289062
63.1437	8870.070312
64.581596	7564.069824
65.038498	480936.59375
67.054298	32137.410156
70.625	9588.669922
74.015297	10653.80957
75.023102	16697.929688
76.031197	20293.859375
77.038498	6038274.0
78.046402	63269.28125
79.054199	245446.90625
80.0494	268775.09375
89.039299	9683.570312
91.054199	6319686.0
92.0494	40632.980469
92.062103	19430.890625
93.057198	107241.703125
93.069901	3304537.0
94.059601	9677.910156
94.065102	138825.09375
94.796303	13711.790039
95.049103	9926147.0
96.045097	11996.44043
97.053101	22876.269531
101.038597	28595.919922
102.046501	767971.5
102.769501	28377.029297
103.054199	25461960.0
103.340401	23669.169922
103.348396	17303.0
104.0494	50759.789062
104.061897	12040.769531
105.044701	4059421.0
105.057602	106299.296875
106.041603	31580.679688
110.060097	33305.398438
117.057198	29590.160156
118.0653	873634.3125
119.073196	410580.1875
119.722504	34592.328125
120.080803	36002680.0
120.440804	31757.240234
121.065102	13935.910156
138.091293	16709.130859
144.0811	35167.890625
202.0784	429.799988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120533
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenylethanolamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CN)O
INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120533
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120533
SCANS=4668
51.023201	9058.349609
54.008598	13564.009766
63.2159	8242.400391
77.038498	15317.730469
91.054298	36479.890625
103.054298	10281.730469
119.072998	15696.389648
119.714104	35882.128906
120.080399	36338392.0
120.437599	17870.960938
120.448303	29488.419922
160.907593	11273.299805
161.106293	13758.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120535
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenylethanolamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CN)O
INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120535
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120535
SCANS=4669
51.023102	9334.900391
53.9916	12599.129883
66.220802	9463.169922
77.038498	21049.169922
82.222198	9221.030273
91.0541	42188.640625
103.0532	14552.25
119.073097	16387.390625
119.713699	34214.410156
119.724297	20095.859375
120.0802	38539528.0
120.4375	23580.029297
120.448196	28201.570312
139.281601	11336.419922
160.794205	8975.599609
160.796707	9128.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120537
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenylethanolamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CN)O
INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120537
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120537
SCANS=4670
51.0233	11352.400391
54.016998	14902.650391
58.857498	7747.52002
59.329399	7755.959961
65.5131	8347.030273
65.851402	8458.709961
77.038597	20540.289062
91.054398	52831.371094
103.0541	22990.599609
119.0728	22042.199219
119.724098	13228.290039
120.080597	38913860.0
120.448402	20490.0
160.959503	12881.629883
202.077896	893.820007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120538
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenylethanolamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CN)O
INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120538
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120538
SCANS=4671
50.233898	7819.450195
76.8703	8593.919922
77.038696	20694.439453
91.054497	44864.359375
94.004601	10031.259766
103.053596	14519.089844
118.0662	9571.919922
119.074203	14507.469727
119.713402	27341.289062
119.724602	27033.630859
120.080597	33775900.0
120.438599	21774.439453
120.449501	33867.710938
154.502899	11199.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120540
PEPMASS=138.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=phenylethanolamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CN)O
INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120540
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120540
SCANS=4672
51.0233	8772.790039
51.5784	8432.230469
57.654598	8265.459961
74.362701	8378.950195
77.038597	12135.570312
82.886497	8410.240234
91.054398	23087.689453
103.054497	7979.830078
119.073502	11001.639648
119.715599	16590.75
120.080498	20715480.0
120.438499	9157.650391
120.447098	14150.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120542
PEPMASS=142.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoryethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120542
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120542
SCANS=4673
57.438801	6125.830078
58.667301	8375.610352
66.101601	7077.609863
70.441498	6504.959961
98.983704	30098.939453
142.026093	268978.8125
142.123001	8981.80957
171.148697	7929.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120544
PEPMASS=142.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoryethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120544
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120544
SCANS=4674
63.8134	12770.530273
64.053001	16476.529297
98.983803	36766.070312
103.596397	13356.950195
103.897903	12730.709961
131.982407	13515.570312
142.026199	283039.5
172.676605	12450.450195
173.498703	23503.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120547
PEPMASS=142.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphoryethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120547
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120547
SCANS=4675
83.570198	7620.899902
98.9841	22832.599609
104.4039	8121.209961
107.1399	8110.209961
142.026001	46200.300781
164.657898	7976.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120550
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120550
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120550
SCANS=4676
51.023201	57535.140625
52.031101	36073.609375
53.002499	34923.648438
53.038399	2910108.0
53.041599	530147.3125
53.043301	103272.203125
54.034	55391.660156
62.052299	34350.800781
63.0228	196525.5
63.454201	29258.939453
63.908501	32353.699219
65.0383	1304144.0
65.042603	196800.703125
67.017799	46763.039062
68.012802	727609.3125
68.017403	97684.921875
79.041801	49886.75
80.049103	30955780.0
80.055	3489821.0
80.0578	1081777.0
81.033501	78826.703125
91.017403	118330.101562
92.049103	912155.1875
93.033699	37146.359375
96.043999	39031.109375
96.319099	33191.859375
108.043999	6159035.0
108.0532	441601.3125
108.057198	219036.0
109.0522	56212.988281
110.0597	1299324.0
111.044098	76937.953125
119.012497	180851.5
126.055397	77545.171875
136.039001	71660176.0
136.051697	3943012.0
136.057205	2223115.0
154.049698	25124160.0
154.064896	1157000.0
154.071304	773399.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120552
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120552
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120552
SCANS=4677
52.9608	187898.5
53.038399	5031117.0
53.041599	865138.875
63.023102	256530.09375
65.0383	2104162.0
68.012901	1293808.0
70.304001	190546.09375
75.746002	160165.796875
80.043297	1674662.0
80.049202	54423568.0
80.055099	5894118.0
80.0578	2162825.0
81.033203	187178.40625
92.049103	1529423.0
105.104301	189329.40625
108.044098	9955027.0
108.0532	738832.5
110.0597	2445742.0
111.044197	223811.296875
116.799896	181742.0
119.012901	254606.90625
131.785706	199597.796875
136.039093	137503904.0
136.051804	7317994.0
136.057205	4675084.0
147.785004	172117.0
154.049698	58048640.0
154.064896	2530116.0
154.071594	1981542.0
174.693893	178204.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120554
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120554
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120554
SCANS=4678
53.0383	5145035.0
53.0415	918117.875
53.455002	237117.0
63.0229	317302.59375
65.0382	2313983.0
68.012901	1198167.0
80.043198	1683409.0
80.049103	54694992.0
80.055	5923811.0
80.057701	2075700.0
92.049103	1364040.0
92.055199	509912.40625
108.043999	9690151.0
108.053101	628274.6875
109.432503	274031.90625
110.059502	2450780.0
111.044098	361689.8125
132.409393	265333.40625
136.038895	123013200.0
136.051697	6418769.0
136.057007	4121548.0
148.016602	274199.8125
154.0495	48632528.0
154.064804	2165565.0
154.071198	1562156.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120555
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120555
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120555
SCANS=4679
53.038399	3082120.0
55.698399	238423.0
58.345402	231815.59375
61.871601	264295.6875
65.0383	1281572.0
68.012901	816535.625
70.367401	243876.0
80.049202	29852000.0
80.055099	3154623.0
80.057899	1026369.0
89.4645	264198.8125
92.049301	891692.125
92.054802	248113.90625
108.044098	5375809.0
110.059799	1155790.0
134.804001	255781.796875
136.039093	69089288.0
136.051804	3569944.0
136.057205	2372747.0
154.049698	24723160.0
154.064804	1021048.0
154.071594	786902.875
172.515701	247565.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120557
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120557
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120557
SCANS=4680
53.038399	1174749.0
53.041599	291310.5
65.0383	539929.875
68.012802	438716.6875
68.949898	107766.101562
73.292702	118082.203125
78.365501	124665.398438
80.049103	13398960.0
80.055099	1508003.0
80.057701	445947.3125
92.049103	467383.8125
108.044098	2362132.0
110.059601	707008.0
136.039001	31677750.0
136.051804	1648013.0
136.057098	1011929.0
154.049606	12365830.0
154.064697	565851.8125
173.496002	264673.3125
189.332993	161239.296875
200.153595	149079.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120559
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120559
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120559
SCANS=4681
53.8298	1630679.0
54.506401	1672082.0
62.0396	1715810.0
67.498497	1614003.0
69.268303	1494009.0
110.0597	12447600.0
124.729103	1667154.0
136.039001	1146791936.0
136.051804	64473632.0
136.057205	39643640.0
154.049606	11634200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120561
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120561
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120561
SCANS=4682
52.122002	2312080.0
56.384399	2343119.0
62.1283	2387759.0
80.003899	2395416.0
90.361298	2330537.0
90.727898	2239032.0
110.060097	4463845.0
136.039093	470551808.0
136.051895	25473140.0
136.057297	15714790.0
154.050201	3130626.0
156.126907	2496165.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120563
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120563
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120563
SCANS=4683
78.710899	1263482.0
87.725998	1158424.0
99.620499	1282634.0
102.976402	1172435.0
110.060097	1247693.0
119.9589	1482937.0
127.344299	1379535.0
128.380707	1309887.0
136.0392	142332992.0
136.051895	7683266.0
136.057098	4878389.0
154.050507	1657163.0
163.761093	1265831.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120564
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120564
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120564
SCANS=4684
51.8367	96446.789062
53.0019	1136857.0
53.038399	242731.59375
62.0149	226608.40625
63.022499	4394937.0
64.2528	112808.703125
65.0382	563938.0
68.012802	288668.09375
76.070999	107514.101562
80.049004	4268660.0
81.033096	172331.59375
88.651703	106381.296875
90.442596	98643.179688
91.017403	14960120.0
92.048897	920201.875
93.0709	100940.0
108.0439	691758.8125
110.059601	394422.6875
119.012299	16191020.0
132.044296	391402.6875
136.038803	29297530.0
137.023102	172484.40625
154.049606	14212810.0
160.039093	417640.90625
173.518799	120574.203125
177.065598	318194.40625
195.076096	158442.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120567
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120567
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120567
SCANS=4685
53.0019	1298864.0
53.0383	349060.09375
62.0149	140477.203125
63.022499	5717471.0
65.0382	567057.6875
68.012604	265448.3125
75.383301	109110.101562
80.049004	4250237.0
81.032997	201257.40625
85.3022	109382.898438
91.017403	16832230.0
92.049103	1094165.0
108.043999	846472.1875
110.059601	455201.59375
117.162498	110899.5
119.012299	16206750.0
132.043793	401067.5
136.038803	30322770.0
137.022995	168295.203125
154.0495	14636100.0
160.039093	205502.296875
173.498993	214936.203125
177.065201	299852.59375
195.075897	182792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120569
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120569
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120569
SCANS=4686
53.002201	1852879.0
53.038502	495394.09375
62.015202	198140.40625
63.0229	6227722.0
65.038498	941811.625
68.012901	325367.5
76.201897	135070.703125
80.044098	259566.59375
80.0494	6029466.0
91.017799	21993090.0
92.0495	1422816.0
108.044403	918023.6875
110.059998	408531.09375
119.012802	22630970.0
132.044601	721853.125
136.039307	36464648.0
137.022995	258140.203125
154.050003	16369730.0
160.0383	351487.5
177.065994	354120.09375
195.076904	228343.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120570
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120570
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120570
SCANS=4687
53.0019	1199489.0
53.0383	280927.5
60.378601	138345.40625
61.9744	132731.203125
62.0149	184781.203125
62.217201	155560.09375
62.3479	130863.203125
63.022499	4797923.0
65.038101	567515.375
68.012802	215962.90625
80.044601	189169.59375
80.049004	3188993.0
88.977997	161205.40625
89.743797	162904.0
91.017403	13779660.0
92.049202	845192.1875
108.043999	377675.3125
110.059402	404699.0
119.012299	12084300.0
132.043594	371257.3125
136.038895	20549440.0
154.049606	10217740.0
160.038696	201707.296875
177.065506	241860.0
195.077499	174799.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120572
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120572
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120572
SCANS=4688
53.0019	868870.8125
53.0382	241700.296875
63.022598	3195596.0
65.038101	423794.40625
68.013	180946.796875
72.336899	121656.101562
80.049103	3298547.0
91.017502	11362540.0
92.049103	948085.5
108.043999	425043.8125
110.059402	274357.40625
116.596497	122643.203125
119.012398	12605390.0
132.0439	343711.0
136.039001	21331690.0
154.049698	9576013.0
172.6586	117450.796875
173.497894	222763.796875
177.065704	166115.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120573
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120573
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120573
SCANS=4689
56.383999	88182.757812
74.018898	93873.539062
75.452599	83971.570312
81.4226	97114.632812
86.6073	109229.601562
100.1092	95630.539062
136.038895	46173560.0
147.0728	92448.976562
148.466599	97090.90625
154.049698	18328270.0
163.878403	93712.710938
177.065796	313939.5
195.078094	143575.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120575
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120575
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120575
SCANS=4690
50.298599	166077.90625
58.591202	191000.703125
89.850899	173467.5
92.439301	169450.40625
115.426804	176367.5
136.039001	59959720.0
154.049698	23542540.0
173.499405	377363.0
174.627197	163017.703125
177.065201	422639.40625
195.076706	249692.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120576
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120576
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120576
SCANS=4691
51.754002	159588.703125
56.5075	123293.601562
136.039001	17255370.0
154.049698	7183946.0
175.064499	153182.203125
199.211502	164546.09375
202.097702	285.190002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120579
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-Aminosalicylic Acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120579
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120579
SCANS=4692
62.916599	63922.050781
80.903999	58530.828125
136.038895	4741286.0
154.049698	2002559.0
186.061493	68289.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120580
PEPMASS=176.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120580
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120580
SCANS=4693
50.621399	4970.649902
53.0019	27779.679688
53.005001	9161.620117
60.044102	154362.40625
60.047901	21189.849609
60.049999	7122.080078
70.028397	281513.0
70.033203	32484.130859
70.035599	11125.540039
71.012398	36854.878906
74.017998	76411.953125
74.0233	2427065.0
74.028503	287226.8125
74.030998	94567.796875
76.710999	4660.669922
88.038902	3886824.0
88.0457	365852.59375
88.048698	146788.09375
98.023201	64456.871094
99.007202	188492.09375
99.014999	13592.370117
116.033798	1079080.0
116.043999	64129.449219
116.048203	38618.359375
117.017899	10852.049805
130.0495	611844.3125
130.061996	31865.720703
130.066193	23703.519531
133.499496	6797.100098
134.044403	3807200.0
134.056793	195215.09375
134.062103	133095.59375
140.032303	6368.870117
158.044495	534435.625
158.060593	21331.810547
158.066803	16361.120117
160.115494	5144.779785
166.045105	6007.029785
173.475601	10674.709961
176.054993	80506.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120581
PEPMASS=176.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120581
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120581
SCANS=4694
53.001999	24916.679688
53.6544	8072.649902
60.044102	180418.296875
60.048	24474.099609
63.1422	7435.419922
67.379799	7793.799805
70.028397	323334.6875
70.033302	40860.148438
71.012398	43861.261719
74.018097	90350.757812
74.0233	2785127.0
74.028603	330593.3125
74.030998	100369.796875
88.038902	4437491.0
88.045799	418399.09375
88.048798	159543.296875
98.0233	69256.59375
99.007301	209525.09375
99.015099	16688.560547
116.033897	1352472.0
116.044098	77508.171875
116.048203	57139.03125
130.049606	735902.625
130.061905	47532.0
134.044495	4498823.0
134.0569	231598.0
134.062195	153638.296875
158.044601	664983.6875
158.060104	25855.0
158.067795	13151.040039
166.045593	8614.5
176.055206	101688.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120583
PEPMASS=176.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120583
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120583
SCANS=4695
53.0023	15603.980469
55.745701	7721.899902
60.044201	109489.0
62.861401	7801.77002
70.028503	219086.0
70.033401	29674.130859
71.012604	24576.560547
74.018204	55512.429688
74.023399	1779478.0
74.028702	210519.203125
74.031097	66308.84375
84.959702	8830.950195
88.039001	2874100.0
88.045898	264855.90625
88.048897	101964.203125
92.363998	8483.580078
98.023399	41932.441406
99.007401	127157.796875
116.033997	836365.8125
116.044197	48838.5
116.048302	31850.539062
121.777802	8595.519531
130.049698	493118.90625
130.062195	28710.859375
134.044601	2967862.0
134.057007	154798.90625
134.062393	100296.703125
137.184601	9760.110352
158.0448	451928.5
158.060196	18966.640625
176.055405	58643.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120585
PEPMASS=176.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120585
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120585
SCANS=4696
60.044102	65688.84375
70.028397	103870.796875
71.059402	7855.649902
74.017998	28558.099609
74.0233	943748.375
74.028603	115288.601562
74.031097	37171.679688
80.7752	7761.669922
88.038902	1487745.0
88.045799	142788.796875
88.048798	53387.308594
98.023697	19334.199219
99.007301	68028.078125
116.033897	428371.8125
116.044098	25359.099609
130.049606	231634.59375
130.061905	12308.339844
130.065308	9389.580078
134.044495	1379503.0
134.057007	73032.890625
134.062302	47713.578125
158.044601	228179.203125
173.4758	16460.960938
176.055405	25949.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120587
PEPMASS=176.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-aspartic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120587
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120587
SCANS=4697
53.938801	9266.80957
60.044498	16021.780273
70.028503	33233.011719
70.032402	9296.969727
74.023399	299768.8125
74.028603	36464.878906
88.038902	492317.8125
88.045799	46691.449219
99.007698	18468.529297
116.033897	130321.796875
116.972099	9529.0
130.049606	73889.023438
130.061707	14437.589844
134.044601	515238.1875
134.0569	25443.740234
153.285797	8333.839844
158.044601	65964.09375
172.178299	8357.799805
173.5121	7211.779785
177.014603	9457.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120590
PEPMASS=176.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120590
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120590
SCANS=4698
56.457298	8056.470215
60.0448	24905.679688
66.541801	7637.069824
67.906601	9097.019531
70.028603	150293.796875
74.023903	74108.359375
78.0867	9642.019531
81.785103	8142.5
85.052803	13386.320312
88.039101	758413.8125
88.045601	27117.019531
88.048698	29981.359375
99.008301	38642.78125
116.033997	266084.6875
116.048203	10193.320312
130.049698	1922345.0
130.066895	55839.859375
134.044601	11776760.0
134.062805	296949.90625
158.044601	23166800.0
158.068207	565634.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120593
PEPMASS=176.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120593
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120593
SCANS=4699
55.018299	8271.650391
60.044701	21926.480469
62.513699	9198.269531
70.028397	222219.703125
70.033096	23438.830078
74.023697	99751.851562
74.3909	9527.410156
85.052696	11035.929688
88.039001	1044401.0
88.0457	94163.9375
88.048897	42468.289062
88.680801	7694.560059
89.047798	7768.490234
99.008202	37166.730469
100.0158	8267.740234
115.652702	9213.519531
116.033897	359808.09375
130.049606	2572399.0
130.061707	135085.90625
130.066498	93969.960938
134.044495	14816310.0
134.0569	786856.1875
134.062195	513417.8125
134.605194	8657.780273
158.044495	27975070.0
158.060501	1148670.0
158.067001	911743.8125
166.0448	10940.030273
176.055099	31192.119141
207.888702	8425.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120595
PEPMASS=176.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120595
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120595
SCANS=4700
55.018299	12974.900391
60.044701	23050.449219
70.028397	202111.0
70.033096	22268.679688
74.023697	122999.101562
77.543098	7805.759766
82.852303	7913.319824
85.052803	12420.69043
88.038902	1036770.0
88.0457	97158.671875
88.048798	39731.109375
99.008003	38245.058594
106.575798	7291.419922
116.033798	375503.59375
130.0495	2597898.0
130.0616	148111.796875
130.066498	92066.101562
134.044403	14626520.0
134.0569	840064.625
134.062195	470493.6875
158.044495	28164790.0
158.060394	1248664.0
158.066895	882677.125
165.7388	10077.360352
176.055496	26715.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120597
PEPMASS=176.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120597
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120597
SCANS=4701
62.628601	96594.90625
64.830902	108155.898438
67.900902	105452.796875
70.028603	325845.90625
71.931999	105206.601562
74.024002	119361.601562
74.248199	94951.539062
88.039001	909089.875
116.033798	402531.8125
130.049606	2852232.0
130.061295	128548.0
134.044495	21372510.0
134.057007	1198506.0
134.062302	679386.8125
146.379898	113580.398438
158.044601	47294160.0
158.060501	2079436.0
158.067093	1544105.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120599
PEPMASS=176.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-aspartic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120599
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120599
SCANS=4702
70.028503	40696.148438
74.023903	13407.400391
85.876701	7485.740234
88.039001	145656.59375
99.8564	7971.379883
116.033897	86569.0625
130.021301	30124.009766
130.049606	496809.59375
130.061996	32479.449219
134.044495	3433742.0
134.057007	193773.09375
134.062302	114561.101562
148.031906	14068.110352
158.044601	7516796.0
158.060501	346208.40625
158.067093	238040.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120601
PEPMASS=283.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fructose 6-phosphate - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120601
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120601
SCANS=4703
68.818703	3451.389893
69.642403	3815.030029
81.033501	6416.709961
87.136902	3996.070068
88.651299	3912.52002
109.028099	26008.230469
119.010101	22875.820312
120.965897	149174.796875
130.646194	3268.199951
131.500793	3785.439941
142.026199	103424.898438
143.453506	3916.070068
149.020798	26502.039062
167.031296	24780.550781
167.199097	3976.73999
174.9767	20968.429688
185.042007	41917.019531
192.987198	67342.820312
203.052597	72118.359375
228.987396	102734.398438
246.998093	264884.3125
265.008911	977736.875
266.2789	3661.120117
283.019409	2039300.0
284.02301	10713.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120603
PEPMASS=283.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fructose 6-phosphate - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120603
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120603
SCANS=4704
50.8563	9033.370117
50.893902	9399.849609
53.909401	9130.360352
62.5867	10115.469727
103.556503	8824.599609
109.028801	21029.509766
119.010696	14122.669922
120.965797	120542.296875
140.151199	9479.669922
142.026199	1127834.0
142.0401	56785.851562
142.045395	36575.300781
149.021393	21971.630859
167.032394	20084.640625
173.4785	18201.300781
174.9758	14718.929688
185.042099	31858.509766
192.987396	60863.519531
203.052902	65738.523438
228.987396	83411.203125
246.998093	210508.703125
265.008911	870540.8125
283.019409	1827424.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120605
PEPMASS=283.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fructose 6-phosphate - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120605
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120605
SCANS=4705
50.315498	13708.820312
58.743	11249.959961
59.247601	12482.620117
76.731903	13681.259766
82.955399	11203.820312
109.028099	17554.449219
120.965698	82838.070312
123.927002	13068.820312
142.026093	3042055.0
142.039902	153218.40625
142.045395	93627.929688
149.020905	21076.609375
169.009506	12886.830078
173.124207	14447.69043
173.498093	13342.660156
182.910095	12746.339844
185.043198	25668.880859
192.987	33648.261719
203.052597	53599.359375
228.986893	35675.101562
246.997894	132940.0
265.008698	578604.8125
283.019287	1157601.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120611
PEPMASS=283.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fructose 6-phosphate - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120611
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120611
SCANS=4708
105.367599	84410.390625
112.326202	92016.210938
115.428902	81355.03125
120.965897	292882.8125
142.026199	19805780.0
142.039902	988694.1875
142.0457	603176.875
149.021194	102965.796875
173.471497	106860.898438
173.794403	97583.6875
185.042892	107920.5
192.988495	191263.59375
203.054092	98427.90625
228.987305	902940.125
232.579407	87340.78125
246.998093	2873322.0
258.417511	97921.703125
261.058105	80867.90625
265.008789	13839980.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120616
PEPMASS=243.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fructose 6-phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120616
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120616
SCANS=4710
51.022701	3830.080078
53.038399	214684.796875
55.546001	3377.070068
57.033401	5559.810059
69.033203	6529.930176
75.383499	3677.540039
81.033096	491387.40625
82.033501	3738.379883
85.028	5610.459961
97.027603	6452.950195
98.983902	21934.310547
109.028099	1398747.0
116.969398	3314.169922
160.611298	3730.929932
179.212601	4195.27002
215.135406	4302.470215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120618
PEPMASS=243.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fructose 6-phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120618
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120618
SCANS=4711
52.557301	3433.030029
53.038399	221281.40625
55.999699	3929.320068
56.0327	3751.199951
57.033401	7770.72998
69.033203	5537.959961
81.033203	537993.125
85.028702	6882.759766
85.9655	4049.330078
92.353699	3960.100098
97.028297	4947.120117
98.983902	30347.269531
109.028099	1477427.0
110.030998	6248.310059
127.038902	4939.450195
159.789398	4886.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120620
PEPMASS=243.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fructose 6-phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120620
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120620
SCANS=4712
53.038502	189677.703125
56.145802	4922.120117
63.923698	4763.450195
73.222397	4428.439941
81.033302	440385.09375
89.715599	7087.759766
98.9841	26026.949219
109.028397	1224475.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120622
PEPMASS=243.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fructose 6-phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120622
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120622
SCANS=4713
53.038399	151356.40625
58.759102	3947.350098
58.837799	4565.419922
69.033096	5733.060059
81.033096	348634.1875
98.983803	12716.709961
104.826401	4394.959961
109.028099	871278.0
110.0317	4801.52002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120624
PEPMASS=243.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fructose 6-phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120624
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120624
SCANS=4714
53.038399	111829.0
53.0415	4269.080078
60.522701	3277.530029
69.033203	4421.169922
77.281502	3826.52002
81.033203	241814.203125
83.790901	3692.050049
84.933701	3492.159912
98.983902	12730.0
109.028198	634445.875
212.565598	3722.51001
217.022003	3437.179932
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120626
PEPMASS=243.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fructose 6-phosphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120626
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120626
SCANS=4715
61.390598	3572.909912
102.2509	3594.320068
109.028	160062.296875
124.004097	3825.149902
207.005203	183468.09375
225.015793	24651.630859
225.633606	3748.350098
241.788193	3286.72998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120628
PEPMASS=243.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fructose 6-phosphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120628
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120628
SCANS=4716
63.951698	3915.050049
86.821701	4706.220215
102.937599	3827.02002
105.627403	4608.25
109.0205	7968.779785
109.028099	138779.5
123.046799	3772.689941
124.377197	4345.97998
202.691803	4005.669922
207.005402	154063.40625
220.466797	3761.27002
225.016296	14493.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120630
PEPMASS=215.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citric acid - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120630
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120630
SCANS=4717
66.623596	9294.929688
72.510101	7679.359863
102.466904	9070.349609
125.020798	22807.859375
150.999893	40519.421875
154.995102	99891.242188
169.010696	704828.375
169.028198	31264.269531
187.087494	11397.730469
191.503799	20209.830078
197.005707	1148237.0
197.027893	41248.429688
197.037506	31034.810547
198.054794	17357.810547
214.253601	10382.620117
215.015701	10672.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120632
PEPMASS=215.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citric acid - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120632
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120632
SCANS=4718
60.823502	50205.121094
65.208504	59524.449219
71.156601	52042.929688
71.2798	51590.648438
96.020699	57443.671875
154.9953	63639.378906
169.010696	776837.1875
197.0056	1327597.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120634
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00209793 - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120634
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120634
SCANS=4719
53.013199	16266.509766
55.934299	16076.240234
56.045799	113740.703125
56.049198	3115479.0
56.0527	578537.8125
56.054501	114920.296875
56.9645	33683.769531
57.033199	345413.1875
57.0368	62722.710938
58.028599	11510.099609
58.064899	27166.390625
74.054497	117518.703125
74.0597	3452511.0
74.064903	455973.1875
74.067398	126265.703125
75.043701	170630.796875
75.049103	22245.310547
84.043999	132440.40625
89.007103	10593.580078
91.054199	7430.040039
91.647301	8670.410156
95.049202	12563.80957
98.975098	8612.620117
102.054497	1348435.0
102.063004	116749.601562
102.066704	45422.351562
103.054497	11077.400391
104.903397	7172.220215
111.020699	9536.719727
119.913902	7790.990234
120.025703	16716.039062
120.065102	591455.8125
120.076302	37761.199219
120.080902	54530.578125
129.030594	10725.620117
153.111298	6439.089844
184.774307	9269.389648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120636
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00209793 - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120636
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120636
SCANS=4720
55.934299	20049.630859
56.045898	70641.9375
56.049301	2061837.0
56.0527	392145.40625
56.054501	79358.65625
56.9645	23684.210938
56.9674	9247.759766
57.033298	241661.5
57.0368	42821.128906
58.065201	20498.650391
63.923	8706.790039
65.509399	8090.870117
74.054497	85425.96875
74.0597	2498509.0
74.065002	333881.3125
74.067497	88402.023438
75.043701	98754.046875
77.810204	9268.419922
84.043999	112885.398438
84.050102	12414.570312
91.0541	9521.019531
93.626701	8928.980469
95.049004	11972.980469
102.054604	921411.375
102.063103	80609.609375
102.066597	33698.160156
103.054298	18196.769531
105.045197	12999.19043
111.020897	10733.849609
120.065201	457296.40625
120.077103	30849.119141
120.081001	52484.890625
147.598297	8601.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120638
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00209793 - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120638
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120638
SCANS=4721
55.9342	29158.679688
56.045898	38048.929688
56.049301	1004036.0
56.052799	207617.5
56.0546	41625.96875
56.9646	24710.179688
56.967499	10072.94043
57.033298	108370.796875
57.036701	24615.320312
74.054604	38642.679688
74.0597	1164303.0
74.065002	174292.59375
74.067596	47440.261719
75.043701	54897.660156
75.048897	17985.029297
84.044098	51341.769531
95.048897	9545.759766
98.975998	8314.730469
102.054604	413532.09375
102.063202	37689.089844
103.0541	21803.039062
105.045197	13826.589844
112.866898	7767.689941
116.986	9250.5
120.065201	197453.59375
120.075798	10558.280273
120.080704	51999.789062
173.474792	18002.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120640
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00209793 - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120640
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120640
SCANS=4722
50.483101	3555.830078
56.049301	216883.703125
57.033298	18884.210938
58.0648	3335.26001
74.059799	201026.203125
75.0439	10182.459961
75.1595	3207.149902
84.043999	9214.349609
85.863701	3320.409912
93.664101	3662.75
102.054802	42992.519531
120.0653	12749.410156
134.912598	3600.5
177.6306	3929.860107
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120642
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00209793 - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120642
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120642
SCANS=4723
51.784	3331.330078
56.049301	281423.09375
57.033298	22896.730469
58.0648	3282.030029
73.3731	3045.469971
74.059799	239649.90625
75.0439	13159.950195
76.032303	3204.340088
84.044403	5210.180176
88.186401	3815.080078
102.054802	52901.679688
103.054001	6360.930176
112.631401	3391.350098
120.065399	9862.0
120.080399	6468.180176
136.432495	3517.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120644
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00209793 - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120644
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120644
SCANS=4724
51.158001	3548.590088
56.0494	223460.203125
57.033298	22103.199219
74.059799	208785.59375
75.0438	10073.849609
84.044403	7934.529785
102.054802	42330.140625
103.053902	4861.879883
109.8769	3771.120117
120.065399	9170.839844
120.080498	7601.140137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120646
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00209793 - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120646
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120646
SCANS=4725
56.049301	220715.5
57.033298	20328.779297
61.5084	3444.649902
74.059799	198760.796875
75.043999	10908.669922
84.0438	4697.080078
100.892799	3871.139893
102.054703	45904.988281
103.054001	3855.280029
120.065201	11134.080078
120.080597	8436.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120648
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00209793 - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120648
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120648
SCANS=4726
56.049301	152310.90625
57.033298	11260.160156
58.0648	3873.879883
60.2565	3137.449951
69.597801	3414.580078
74.059799	130477.0
75.043701	8950.980469
75.923798	4024.090088
84.044502	4950.339844
102.054703	33536.410156
120.0653	9211.950195
120.080498	5492.149902
122.385803	4093.949951
128.3349	3881.22998
192.123795	3511.52002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120650
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00209793 - 30.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120650
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120650
SCANS=4727
56.0495	265778.0
57.033501	11381.040039
64.611198	3687.689941
71.401199	3426.850098
71.6558	3317.280029
73.8825	6711.109863
73.886902	4527.439941
74.059998	5966049.0
74.237999	7170.299805
84.044403	46630.628906
100.112198	3532.919922
101.775803	7867.040039
102.055	6468872.0
102.336304	4764.830078
102.343002	7333.450195
119.795403	4226.689941
120.065903	5924.319824
142.591003	4448.180176
149.800598	3835.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120651
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00209793 - 30.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120651
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120651
SCANS=4728
56.049301	771025.125
61.204498	30322.949219
69.0952	28646.509766
74.0597	19321940.0
84.043999	97825.179688
87.812897	24933.429688
101.7687	29280.359375
101.799301	23943.269531
102.054703	20341070.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120654
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00209793 - 30.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120654
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120654
SCANS=4729
56.0494	745331.875
74.059799	18976890.0
80.2705	59363.691406
84.044098	85667.820312
84.801102	57593.429688
94.4384	67026.320312
102.054703	20328620.0
130.3927	75623.507812
204.210999	62102.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120656
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00209793 - 30.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120656
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120656
SCANS=4730
56.0494	397617.5
57.085201	88694.546875
61.919102	70464.953125
69.1604	74899.882812
71.329399	93902.953125
73.070801	74362.53125
74.059799	8786967.0
74.067398	278140.09375
97.736298	73280.929688
102.054703	9523862.0
104.0886	68647.382812
163.569397	84883.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120658
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=MFCD00209793 - 30.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120658
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120658
SCANS=4731
53.8885	29017.380859
56.049301	116496.796875
69.998802	31080.849609
70.559097	34307.839844
74.059799	3236418.0
102.054703	3243657.0
127.072502	25668.900391
168.909897	25370.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120660
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Picolinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccnc(c1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120660
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120660
SCANS=4732
50.014999	3495.550049
51.022701	89780.3125
51.025799	16954.439453
53.0387	7747.209961
53.041199	3737.149902
55.934399	9509.480469
59.344501	4087.610107
78.033501	200248.90625
78.0392	23473.449219
78.041901	7276.649902
79.760902	3544.969971
80.049103	29537.300781
80.054604	4791.040039
81.052498	13143.450195
81.057503	4509.75
89.911301	3495.27002
91.955498	6723.27002
96.043999	1189492.0
96.051697	112051.203125
96.055199	39341.660156
97.007202	6744.759766
97.047699	5921.419922
112.0392	5519.410156
124.039001	810763.6875
124.050003	53276.75
124.055702	42972.859375
146.219894	5702.529785
173.477097	4673.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120662
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Picolinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccnc(c1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120662
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120662
SCANS=4733
50.015202	6689.279785
51.022701	88338.601562
51.025799	16808.429688
52.0182	3716.090088
53.038399	10188.900391
53.040901	4391.660156
53.9076	3621.98999
55.934299	9422.69043
78.033501	205258.5
78.0392	23757.929688
80.049103	30760.199219
81.052498	12451.129883
89.274498	3650.340088
91.955101	5015.009766
96.043999	1172788.0
96.051697	106955.796875
96.055199	40016.96875
97.007401	6191.470215
97.047699	5477.290039
99.003197	4903.560059
99.010201	4257.930176
124.039001	825782.8125
124.050003	52870.011719
124.055496	40301.128906
128.779602	3826.899902
146.2173	5353.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120664
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Picolinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccnc(c1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120664
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120664
SCANS=4734
51.0228	82053.742188
51.0257	15352.370117
51.458401	3717.189941
52.018101	5375.560059
53.038502	9076.139648
55.934502	6481.720215
59.782799	3112.97998
68.200104	3607.139893
78.033501	222224.296875
78.039299	27168.640625
79.027603	3989.459961
80.049202	30726.419922
81.052498	12113.740234
91.955498	8466.459961
93.8843	3248.959961
96.044098	1177106.0
96.051804	112043.796875
96.055298	39345.070312
97.007797	5890.939941
98.048897	5096.629883
120.376602	3258.649902
124.039101	830804.125
124.050102	54233.960938
124.055801	46034.640625
135.464798	3790.199951
167.978607	4484.72998
173.495407	8574.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120666
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Picolinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccnc(c1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120666
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120666
SCANS=4735
51.022701	92841.882812
51.0257	18251.369141
52.0182	4795.919922
53.038502	6124.600098
55.934299	7933.390137
68.049301	3902.120117
78.033501	210415.703125
78.0392	26018.199219
80.049202	32098.929688
80.945602	3585.810059
81.052498	11251.259766
91.955597	6077.509766
96.043999	1182740.0
96.051697	106698.203125
96.055199	43786.570312
97.007599	4856.089844
97.047997	5671.509766
98.048103	3504.790039
124.039001	801766.125
124.050003	52520.179688
124.055702	43985.109375
124.112198	4014.179932
125.5532	4117.450195
173.473206	7217.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120668
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Picolinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccnc(c1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120668
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120668
SCANS=4736
51.022701	88266.570312
51.025799	18552.789062
52.018299	5400.390137
53.038601	8029.109863
55.934299	8530.339844
78.033501	201923.703125
78.0392	25993.320312
79.371399	4068.620117
80.049103	40159.261719
81.052399	13131.44043
82.017899	3754.570068
91.197899	3399.840088
91.955498	4196.439941
96.043999	1161075.0
96.051697	111830.398438
96.055199	37685.949219
97.007797	6778.439941
97.047798	7376.560059
124.039001	792590.125
124.050102	54431.878906
124.055496	38603.109375
173.4758	6428.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120669
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Picolinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccnc(c1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120669
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120669
SCANS=4737
57.4006	5471.569824
69.537697	6030.839844
78.033997	6049.759766
96.043999	180911.09375
96.051697	15024.549805
124.039001	2036103.0
124.050201	121598.5
124.054901	66995.046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120671
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Picolinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccnc(c1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120671
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120671
SCANS=4738
74.601196	4941.129883
78.034203	5077.430176
82.397697	4933.870117
96.043999	181350.296875
96.051598	15527.349609
106.028702	6617.129883
124.039001	1923656.0
124.050301	109106.703125
124.054802	64387.171875
156.908096	5007.040039
180.469894	5677.189941
182.691895	5267.209961
187.251297	5828.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120673
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Picolinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccnc(c1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120673
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120673
SCANS=4739
57.174	4734.509766
57.4235	4497.040039
62.592098	4682.700195
76.2938	6227.439941
91.389801	5250.939941
96.044098	175065.296875
96.051697	15066.129883
124.039101	1851370.0
124.050301	108189.601562
124.055	62094.769531
142.019104	5892.569824
142.426697	5572.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120675
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Picolinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccnc(c1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120675
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120675
SCANS=4740
69.400803	4649.279785
78.033997	7187.629883
85.694901	4128.459961
88.470299	4812.970215
96.043999	171209.0
96.051598	11434.269531
106.028397	7407.27002
124.039001	1673413.0
124.050201	90282.046875
124.054802	57063.96875
126.0438	5896.629883
142.017197	5286.990234
173.476807	7143.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120677
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Picolinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccnc(c1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120677
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120677
SCANS=4741
78.033798	6832.450195
96.043999	152983.796875
96.051697	12666.410156
106.028702	6015.109863
123.301102	4304.459961
124.039001	1614202.0
124.050201	95275.609375
124.054802	51681.210938
173.477493	5862.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120679
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Asparagine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120679
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120679
SCANS=4742
55.017899	9480.69043
55.934502	13041.009766
56.942001	57332.21875
58.4795	8811.75
60.044498	20818.009766
70.028603	105462.0
70.033302	12569.160156
72.936897	54865.578125
74.018204	55738.0
74.023399	1631765.0
74.028702	215147.296875
74.031197	57174.070312
86.992996	10083.330078
87.055	785985.0
87.061699	80230.328125
87.064796	29580.490234
88.039001	271626.90625
90.205101	8342.820312
90.947502	54210.640625
98.023697	15697.679688
99.007401	28456.050781
104.907997	12262.349609
104.963203	39579.789062
105.003098	40158.230469
108.958801	17136.269531
115.014801	14876.290039
116.033997	267926.1875
116.044296	22089.939453
116.966301	13825.349609
122.974098	28829.390625
123.014198	18345.919922
133.060699	404380.6875
133.072693	19590.75
136.953506	18749.169922
166.054794	8004.779785
178.734695	7925.77002
197.729004	7443.720215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120681
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Asparagine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120681
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120681
SCANS=4743
60.0443	4249.27002
68.519096	3736.870117
70.028503	21570.699219
74.023399	270841.6875
79.855598	4467.600098
87.055	82410.273438
87.0606	4901.080078
88.038902	22213.289062
105.171402	3932.709961
116.033997	18690.599609
123.820702	4584.089844
133.060699	11814.69043
188.500397	3774.449951
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120683
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Asparagine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120683
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120683
SCANS=4744
70.028503	17863.410156
73.351303	3548.560059
74.023399	270569.0
84.096001	3352.51001
87.0494	4778.140137
87.055099	80415.859375
87.0998	5200.129883
88.039101	24051.960938
116.033897	15769.450195
121.530296	4302.890137
133.060394	15348.240234
173.499496	4189.109863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120685
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Asparagine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120685
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120685
SCANS=4745
60.2752	3461.219971
65.273697	3860.27002
65.527702	3507.47998
70.028503	16636.900391
74.023399	276725.1875
85.562401	3930.209961
87.055	79646.140625
87.0606	6067.22998
88.0392	22189.859375
116.033798	19307.330078
133.060394	21303.669922
163.841599	3665.139893
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120687
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Asparagine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120687
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120687
SCANS=4746
64.042801	3381.409912
70.028503	18820.949219
73.265297	3373.340088
74.023399	223248.5
87.055	67077.726562
88.039101	15902.610352
99.007401	3466.22998
116.033699	14402.679688
121.204697	3951.679932
133.060699	9925.139648
142.938705	3879.899902
179.329895	3457.350098
185.977707	3645.840088
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120688
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Asparagine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120688
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120688
SCANS=4747
60.043999	4087.72998
70.028503	10383.339844
72.957001	4200.049805
74.023399	182469.09375
87.050301	4172.870117
87.055	61285.640625
88.039001	19496.580078
99.807404	3498.429932
116.033997	9802.459961
133.060303	10146.230469
182.669998	3462.389893
188.069702	3766.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120690
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Asparagine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120690
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120690
SCANS=4748
52.5	3229.169922
63.470798	3925.399902
68.398102	3827.669922
70.028503	30952.330078
74.023399	79252.546875
86.932198	5950.890137
86.936897	7440.580078
86.943001	5657.129883
86.949402	156062.703125
86.957901	18393.810547
86.971001	5361.52002
87.055	7233666.0
87.131599	4492.040039
87.144798	5621.439941
87.150299	5432.810059
87.1549	23636.25
87.157303	29512.689453
87.164398	124947.601562
87.171898	7379.959961
87.931198	6101.209961
88.039101	267309.5
88.149902	6159.740234
97.350197	4735.189941
98.0233	22793.5
115.050003	13307.94043
115.870796	6353.069824
116.033997	432745.0
116.202103	7548.47998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120692
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Asparagine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120692
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120692
SCANS=4749
60.352901	21613.570312
70.028397	89223.046875
74.023399	174416.203125
74.237396	19382.890625
86.947701	267779.09375
87.055	17784980.0
87.159203	52792.28125
87.1661	211153.296875
87.171799	25828.650391
88.033302	33764.199219
88.039101	660599.6875
98.0233	29716.400391
115.049896	29285.199219
116.033897	918531.5
130.511307	19923.289062
163.173096	21997.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120694
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Asparagine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120694
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120694
SCANS=4750
51.022301	46555.289062
65.985802	42152.160156
68.469597	56501.878906
70.028603	62706.398438
74.023499	133039.203125
87.055099	16504340.0
88.039101	522957.09375
98.023697	51650.46875
115.050301	53245.78125
116.033997	861190.125
136.6492	53287.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120696
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Asparagine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120696
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120696
SCANS=4751
50.616501	34191.070312
54.339901	50318.171875
58.804001	35365.75
74.0233	37260.488281
86.949203	177331.296875
87.055	9830472.0
87.158203	80069.476562
87.164803	142711.09375
88.039001	307337.5
116.033997	460870.3125
119.502098	37302.921875
133.562805	34576.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120700
PEPMASS=133.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Asparagine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120700
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120700
SCANS=4752
87.055099	4459697.0
88.039101	148754.203125
116.034103	258297.09375
204.467697	27929.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120701
PEPMASS=147.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Lysine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120701
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120701
SCANS=4753
51.5863	3538.75
52.220501	3527.22998
54.033798	4028.040039
55.054001	67964.203125
55.057301	13481.040039
56.045799	19585.910156
56.049198	597574.625
56.0527	107021.796875
56.054501	23640.160156
56.942299	6399.02002
57.0336	5213.959961
57.069599	14703.129883
65.0382	17321.849609
67.053902	189320.296875
67.058403	27262.259766
68.049202	9585.179688
69.056999	31362.199219
72.936699	13989.610352
74.0233	30181.660156
80.945198	6510.100098
82.064697	21974.300781
84.080399	5704635.0
84.0867	641681.375
84.089699	203409.0
84.959396	4369.470215
85.064301	28052.550781
90.947403	21109.519531
94.065498	6545.22998
95.048798	13442.790039
101.106903	13736.75
102.091003	17463.529297
108.958801	6326.870117
112.075203	21860.730469
113.0597	4177.609863
116.965797	33192.570312
118.184196	4524.700195
118.962303	11177.969727
129.101807	67996.320312
130.085907	1995887.0
130.0979	116880.898438
130.102997	68164.632812
130.981506	16344.719727
132.958496	6491.939941
132.977707	13972.740234
133.024796	4644.029785
136.952896	10683.419922
138.162094	4247.149902
144.998093	6260.700195
146.992905	23979.310547
147.112396	395042.0
147.126602	21070.419922
147.133102	11309.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120703
PEPMASS=147.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Lysine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120703
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120703
SCANS=4754
50.874298	9359.629883
55.0541	108979.703125
55.057301	22556.099609
56.045898	30258.199219
56.049301	936835.8125
56.052799	173186.203125
56.054501	32232.25
56.4823	10517.5
56.9422	12544.290039
57.069698	30629.669922
60.229099	8603.870117
65.038399	30191.460938
65.042099	14011.259766
67.054001	327608.8125
67.058502	46939.410156
69.056999	53060.398438
72.937302	20893.669922
74.023499	49376.929688
82.065102	21844.330078
84.074203	289723.8125
84.080498	9361959.0
84.086899	1051961.0
84.089798	328860.5
85.064499	44481.480469
95.049202	22185.519531
101.107101	31480.330078
101.113998	9015.759766
102.091202	29011.640625
112.075302	32681.880859
116.966797	19359.820312
118.963203	9944.009766
129.102005	133457.703125
130.086105	3399007.0
130.098099	197960.703125
130.103195	113366.296875
130.9823	14134.669922
136.953201	9144.959961
142.393707	11829.009766
146.993698	25014.890625
147.112595	655102.875
147.126801	37469.511719
173.496994	17488.310547
207.889008	9224.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120705
PEPMASS=147.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Lysine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120705
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120705
SCANS=4755
55.054001	70369.851562
56.049301	825995.5
56.052799	146673.296875
57.069599	21019.740234
67.053902	271428.1875
67.058403	44935.210938
69.057198	34356.609375
74.023697	31729.25
82.065102	27928.269531
84.080399	7401840.0
84.0868	806515.125
84.089699	255350.203125
85.064697	22622.289062
102.091202	23314.339844
116.966698	36428.21875
118.375603	17241.5
129.102005	95352.296875
130.085999	2603999.0
130.098007	156057.5
130.103195	84280.640625
146.993896	21142.310547
147.112595	490592.8125
156.005493	18439.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120707
PEPMASS=147.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Lysine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120707
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120707
SCANS=4756
51.7136	8913.129883
55.054001	42857.289062
55.7001	8145.140137
56.049301	299152.0
56.052799	51842.960938
56.490799	7571.560059
56.9422	12637.0
64.434303	8547.44043
65.575699	8663.019531
67.054001	113320.0
67.058403	17655.919922
69.057404	13958.80957
72.937103	18702.560547
74.023598	15780.110352
74.6353	8366.129883
80.945297	8466.570312
82.065498	9327.379883
84.074097	90397.132812
84.080498	2891097.0
84.0868	331643.90625
84.089798	101629.296875
85.065102	8057.620117
90.947502	22418.220703
101.303001	7884.089844
116.966003	28449.859375
126.104103	9322.55957
129.102097	38998.78125
130.085999	1027358.0
130.0979	58611.238281
130.103394	42305.871094
130.982407	17509.990234
132.978607	15477.080078
136.953003	11144.080078
146.993195	27834.699219
147.112595	207912.203125
165.208801	7455.990234
171.518097	8093.220215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120709
PEPMASS=147.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Lysine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120709
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120709
SCANS=4757
55.054298	13836.780273
56.049301	144255.0
56.052601	19601.769531
56.942299	16525.169922
57.07	7603.450195
60.052799	7471.430176
64.592499	7585.049805
67.054001	45742.011719
69.056999	7025.100098
72.085197	7342.379883
72.668701	7509.029785
72.936897	20406.449219
73.538399	8206.679688
76.509598	6979.52002
80.945198	14763.629883
82.928299	8671.05957
84.080399	1301153.0
84.0868	143525.59375
84.089699	44831.898438
89.090302	7295.939941
90.947601	18489.619141
106.323898	9459.780273
107.233299	8114.290039
110.408897	7410.100098
116.965797	32496.619141
118.942902	10358.980469
118.962898	9416.400391
129.1026	13654.830078
130.085999	436752.8125
130.097702	25114.710938
130.982605	12499.549805
132.959702	9647.44043
132.978394	17709.529297
136.953903	13858.009766
146.992905	32280.810547
147.112503	90132.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120710
PEPMASS=147.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Lysine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120710
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120710
SCANS=4758
51.8965	3709.719971
52.262901	3301.469971
54.197498	4008.679932
56.046902	4430.779785
56.049702	12632.480469
58.5233	4854.310059
79.652901	4213.430176
83.978104	7756.060059
84.0802	1332789.0
84.185402	4703.040039
84.983398	3746.909912
85.088303	4594.189941
101.106697	67111.15625
102.091003	10688.089844
111.091202	5318.209961
112.074402	4892.069824
128.907196	5493.970215
129.1017	1630543.0
129.671295	12880.30957
129.684097	15909.839844
129.8694	12707.330078
129.889008	96905.132812
129.897705	23828.960938
129.921005	16752.509766
129.9319	7558.549805
129.951599	5490.790039
130.085495	17838500.0
130.261093	15462.360352
130.269608	39173.730469
130.290604	66020.289062
130.3078	10212.860352
130.334396	5222.620117
130.489502	13721.929688
130.501999	14552.320312
147.112106	1042491.0
173.498199	5090.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120712
PEPMASS=147.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Lysine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120712
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120712
SCANS=4759
50.798401	7750.02002
53.419201	8358.839844
56.047001	9230.580078
56.049801	32496.869141
58.541801	10927.160156
61.830101	7574.290039
66.728104	9883.44043
67.127403	7842.160156
75.380302	9193.860352
83.979202	28609.900391
84.080299	2598514.0
84.178802	17018.679688
84.184998	18319.570312
101.099998	12049.200195
101.106903	137472.40625
104.670502	9498.790039
111.091499	12622.660156
128.9095	29473.210938
129.101898	3120908.0
129.289093	16165.549805
129.300201	16978.380859
129.673096	17801.240234
129.825897	10541.610352
129.844193	22361.150391
129.854095	25754.869141
129.861801	42315.769531
129.8909	332731.8125
129.903	70628.578125
129.911407	65587.179688
129.923096	16969.390625
130.085693	36146592.0
130.254105	45662.070312
130.2742	175491.703125
130.287598	182705.296875
130.296707	62267.738281
130.304703	65820.117188
130.332596	16257.200195
130.490402	13065.509766
130.500504	14991.0
147.112305	357295.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120714
PEPMASS=147.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Lysine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120714
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120714
SCANS=4760
56.0499	23723.029297
61.6707	7694.97998
83.978104	14996.959961
84.080498	1300078.0
84.185402	10750.5
101.107002	90995.09375
128.9077	18410.820312
129.102005	2277219.0
129.302399	18195.859375
129.673996	14604.459961
129.848495	8680.769531
129.859604	20863.269531
129.877502	30915.589844
129.890198	218433.703125
129.910294	18335.689453
129.912704	14692.179688
129.923904	17691.710938
129.947296	15179.410156
130.085907	24883830.0
130.218704	12812.5
130.231094	13908.730469
130.242493	9491.730469
130.253601	28382.830078
130.273407	44504.71875
130.288895	207571.296875
130.308105	8773.330078
130.319107	12827.830078
130.489395	13473.839844
130.499802	13825.480469
171.1129	11015.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120716
PEPMASS=147.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Lysine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120716
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120716
SCANS=4761
79.6409	7855.990234
84.080597	454044.5
90.427597	8619.820312
101.107101	36545.511719
101.1138	9228.429688
107.7938	7673.149902
109.6716	9147.400391
129.102295	1055582.0
129.683197	10385.469727
129.875397	8326.110352
129.890198	90502.90625
129.898193	13250.330078
129.9077	15132.450195
130.086197	11275540.0
130.277298	36179.148438
130.288605	50124.621094
130.302994	13029.629883
154.092606	7868.689941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120718
PEPMASS=147.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(+)-Lysine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120718
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120718
SCANS=4762
51.259399	10645.480469
55.482101	8271.530273
60.965698	7102.069824
63.821098	10016.919922
64.470299	7242.459961
65.657303	7712.370117
68.896004	8453.280273
84.0755	10720.169922
84.080498	203289.296875
87.789703	7905.0
101.107201	16468.269531
129.102097	503663.6875
129.891602	59554.410156
130.085999	5209195.0
130.268005	12506.230469
130.287399	36181.359375
130.294098	8724.55957
173.516602	9728.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120720
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120720
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120720
SCANS=4763
53.038399	487231.0
53.041599	102515.898438
54.012001	13458.120117
54.034	15563.69043
59.940601	18667.580078
65.0383	63916.359375
65.042503	26582.199219
80.043404	136451.0
80.049202	3970114.0
80.055099	501780.5
80.057899	145266.59375
81.033203	59734.699219
81.0383	21720.880859
83.087898	12812.400391
92.049103	183514.796875
92.056396	33665.679688
103.301399	13596.849609
108.044098	4730803.0
108.053299	400611.40625
108.057297	156554.703125
110.059799	14291.480469
136.039093	4089535.0
136.051895	245671.0
136.057297	130436.898438
154.049698	6768451.0
154.065002	351028.3125
154.071396	210234.40625
168.065704	16350.709961
173.682297	11484.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120721
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120721
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120721
SCANS=4764
52.058899	19884.509766
52.083199	17659.859375
52.2547	16932.320312
53.038399	530252.875
53.041599	108335.703125
54.033901	23440.509766
59.940601	26780.740234
60.3507	17829.910156
65.0383	56433.269531
65.041702	22235.109375
80.049103	3923224.0
80.055099	481675.40625
80.0578	136841.59375
81.033203	52464.628906
92.049202	202248.09375
96.044296	24183.460938
108.043999	4536168.0
108.0532	363447.3125
108.057297	147823.40625
114.851501	18533.820312
136.039001	4306083.0
136.051804	251482.90625
136.057297	142799.0
136.128693	17978.230469
154.049606	7260154.0
154.064896	372743.40625
154.071396	226004.5
166.034897	18929.140625
166.372894	17993.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120723
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120723
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120723
SCANS=4765
53.038399	384742.5
53.041599	71512.882812
58.415401	20379.320312
59.940498	36324.390625
61.2761	24506.279297
65.038696	37429.128906
65.654999	20405.279297
66.163101	22566.060547
69.296204	19393.869141
80.049202	2973197.0
80.055099	364328.5
80.057999	109257.601562
92.049103	103300.703125
108.044098	3324119.0
108.053299	270381.90625
108.057404	112257.0
134.729996	22084.439453
136.039093	3035981.0
136.051895	181032.703125
136.057495	99496.078125
154.049698	4924422.0
154.065094	248039.296875
154.071396	140039.0
165.866898	19827.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120725
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120725
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120725
SCANS=4766
51.442299	13817.530273
53.038399	197755.703125
53.041599	43642.660156
55.934101	18119.949219
59.940399	32454.869141
62.186298	14285.120117
65.038696	22521.419922
67.977798	17962.109375
80.049103	1494347.0
80.055099	182135.296875
80.0578	53545.410156
81.033501	25439.570312
92.049301	50369.460938
92.2612	16507.279297
108.043999	1846928.0
108.053299	151183.59375
108.057503	63886.199219
131.864502	17494.279297
136.039001	1627071.0
136.051895	100387.203125
139.281693	18698.830078
154.049606	2786210.0
154.064804	136198.296875
154.071304	89152.617188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120726
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120726
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120726
SCANS=4767
51.822102	9605.790039
53.038399	87717.15625
53.041599	17694.289062
53.114399	7811.52002
53.4296	6564.790039
54.0341	7962.120117
59.940399	30758.380859
72.937202	11152.080078
75.349998	8214.179688
80.049202	747219.8125
80.055099	88193.851562
92.049202	41996.609375
102.007401	7655.060059
108.044098	927830.375
108.053299	73613.53125
108.057297	29872.410156
109.977203	15728.740234
136.039093	820173.1875
136.051804	42896.398438
136.057007	32104.0
144.002304	11398.469727
153.955505	9653.410156
154.049698	1496931.0
154.064896	67614.132812
154.071503	49829.628906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120728
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120728
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120728
SCANS=4768
53.0383	158073.0
65.0383	20417.589844
65.041801	4262.549805
79.0411	7097.700195
80.049004	1091780.0
81.032997	11752.110352
92.049103	44275.53125
104.014999	4610.049805
108.043999	1050384.0
112.643799	4889.97998
113.629303	5201.890137
128.676498	5118.180176
130.109299	4879.759766
136.038895	836397.625
139.653107	4630.759766
154.049606	1001297.0
177.065506	7261.52002
195.076096	5539.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120730
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120730
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120730
SCANS=4769
52.030602	7189.879883
53.034	8411.070312
53.0383	179291.0
65.0383	19810.269531
79.041199	9921.290039
80.049103	1294063.0
81.033401	15522.650391
84.966103	7050.180176
91.643097	6828.220215
92.049103	57566.5
108.044098	1219358.0
129.931107	6367.350098
136.039093	1027596.0
154.049805	1107204.0
177.065094	9664.790039
177.479996	7465.470215
177.569702	7296.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120732
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120732
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120732
SCANS=4770
52.0303	12740.389648
52.521702	6791.129883
53.0383	166407.296875
54.0341	7399.689941
60.711498	6354.379883
64.243698	7005.0
65.0383	12285.370117
65.4692	7080.779785
71.443901	6223.189941
72.237701	8087.72998
78.754898	7032.740234
80.049103	1258713.0
81.033203	16160.400391
92.049202	44209.699219
108.044098	1270069.0
108.190804	6513.27002
136.039001	1036373.0
146.968597	8926.549805
154.049698	1151736.0
156.149994	7144.359863
177.066803	9687.129883
195.076401	9599.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120734
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120734
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120734
SCANS=4771
53.0341	10603.740234
53.038502	180184.09375
65.038498	13958.160156
79.041801	6818.029785
80.049301	1236164.0
81.033699	12355.709961
85.863297	5974.470215
92.049301	52273.601562
96.063599	7246.240234
108.044296	1207163.0
110.980499	6226.990234
123.617302	5775.859863
128.251099	5559.27002
136.0392	910549.8125
154.049805	1038153.0
177.065399	7906.839844
195.077393	13279.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120735
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120735
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120735
SCANS=4772
53.038502	132048.703125
62.9189	6985.950195
65.038498	17513.839844
79.041397	7732.97998
80.049202	924216.0
81.033203	11134.019531
92.0494	33337.890625
108.044197	942348.625
136.039093	780040.5
137.874496	6926.25
154.049698	848744.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120737
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120737
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120737
SCANS=4773
53.646301	79639.226562
65.265099	81991.78125
89.132797	86083.203125
91.634003	65782.421875
136.038895	27835270.0
136.471298	85039.382812
154.0495	11679400.0
177.065994	157454.703125
195.076508	98425.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120739
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120739
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120739
SCANS=4774
76.012001	75131.0
90.013603	69392.648438
136.038803	32232340.0
154.049393	13271830.0
177.065506	332141.90625
195.076599	119265.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120740
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120740
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120740
SCANS=4775
55.7962	110882.101562
64.023697	121099.398438
132.661606	97800.507812
134.502396	104095.5
136.038895	25763060.0
154.049393	10649640.0
161.259003	107135.601562
173.497192	97576.429688
177.065796	255343.0
195.075699	116369.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120742
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120742
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120742
SCANS=4776
73.249001	85836.039062
85.358704	97764.960938
88.459099	89537.671875
108.695702	95649.84375
136.039001	26021530.0
140.296906	83301.65625
154.049606	11353440.0
154.862305	94598.96875
154.921005	94142.421875
170.258301	89479.59375
177.065903	262126.296875
193.216797	84568.4375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120744
PEPMASS=154.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120744
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120744
SCANS=4777
50.509102	81444.28125
52.7729	75133.789062
63.779301	88204.132812
67.345001	80806.132812
75.843498	77128.25
83.819603	80576.476562
90.614098	82510.382812
108.720299	87327.492188
136.039001	18146910.0
154.0495	7922221.0
173.499298	111562.398438
177.065399	163469.5
177.264893	102744.796875
195.076797	115849.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120746
PEPMASS=170.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120746
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120746
SCANS=4778
54.0336	114119.601562
54.0369	20935.689453
54.898201	4451.060059
55.041401	111500.601562
55.0448	21053.75
55.053902	13870.629883
56.049198	129448.0
56.0527	23545.099609
63.966801	3586.98999
65.038399	10203.75
66.033798	8233.580078
67.041298	77313.90625
67.045799	11416.629883
68.049103	525835.125
68.053802	75548.789062
68.056	18627.189453
68.522903	3484.530029
69.057098	12156.25
70.064796	32781.289062
80.049103	34698.878906
81.044403	229717.59375
81.0504	24519.400391
81.056999	12720.980469
82.052498	11955.230469
82.064796	74637.320312
83.059998	353188.09375
83.066299	39694.261719
85.0756	32225.449219
94.052902	9106.120117
95.059998	2353739.0
95.067703	222974.703125
95.071098	79715.09375
95.793602	5016.580078
96.067802	5415218.0
96.0756	506110.3125
96.078903	176642.59375
97.0756	943592.375
97.083504	83952.703125
97.086899	32106.509766
106.065399	4293.25
107.059998	35709.851562
109.075699	2358384.0
109.084999	185470.796875
109.088898	75384.203125
111.055397	5658.740234
123.055298	8440.339844
124.0867	14588.889648
124.096001	4329.330078
125.070602	340370.09375
125.082001	21145.369141
126.102303	1092861.0
126.1138	65335.109375
126.118599	38890.589844
134.060104	19455.710938
135.054901	31009.419922
141.066101	4645.700195
145.251205	5054.540039
146.205307	7336.359863
152.070297	17495.470703
152.083298	7782.410156
153.065598	150152.796875
153.080704	6539.02002
170.092194	5781692.0
170.110199	238417.90625
170.117905	167067.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120748
PEPMASS=170.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120748
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120748
SCANS=4779
54.0336	202767.203125
55.0415	191539.703125
55.044701	36535.859375
55.054298	31264.339844
56.049301	218563.40625
56.052601	44195.128906
65.106697	22077.949219
66.033897	25991.669922
67.041397	119442.898438
68.049202	902664.8125
68.053802	144152.5
70.064796	67794.726562
80.0495	46791.808594
81.044403	415771.90625
81.050301	62511.371094
81.057297	27078.5
82.064796	143864.296875
83.060097	559066.3125
83.066299	72553.867188
85.075699	88504.109375
85.081398	38940.878906
95.060097	4284020.0
95.067703	425460.8125
95.071098	143058.40625
96.067902	9369580.0
96.0756	927042.125
96.079002	331145.40625
97.075699	1598207.0
97.083504	150617.796875
97.087196	38702.808594
107.060501	42650.570312
109.075699	4003913.0
109.084999	323475.0
109.088997	132325.296875
124.087097	53175.78125
125.070702	589655.1875
125.081703	32664.800781
126.102303	1853401.0
126.113899	120487.703125
130.710907	23800.919922
134.060593	43444.019531
135.055695	37382.679688
140.384903	23924.419922
141.066498	29670.859375
153.065598	267790.6875
170.092194	10108250.0
170.110397	422186.40625
170.117905	290421.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120749
PEPMASS=170.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120749
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120749
SCANS=4780
54.033798	124068.0
55.041401	151061.59375
56.049301	184953.796875
61.6143	41240.75
67.041496	102890.296875
68.049202	791213.625
70.065201	53177.851562
81.044502	379965.0
82.065201	130712.398438
83.060097	504501.3125
83.066002	64419.21875
85.075699	66178.453125
95.060097	3880865.0
95.067703	343253.09375
95.071297	136534.5
96.067902	7889302.0
96.0756	702037.625
96.079002	299495.8125
97.075699	1409007.0
97.087402	65188.820312
109.075798	3603645.0
109.085098	268777.0
125.070702	520780.6875
126.102402	1792703.0
126.113403	90629.0
135.054993	75536.34375
153.065796	228419.0
170.0923	9800238.0
170.110596	352782.8125
170.118393	297292.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120751
PEPMASS=170.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120751
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120751
SCANS=4781
52.855202	33475.0
54.033901	79372.6875
55.041401	114132.398438
56.049301	118888.101562
67.041496	67223.453125
68.049202	530631.8125
80.938004	41734.640625
81.044403	187727.0
82.065102	118859.601562
83.060097	295474.40625
95.060097	2160314.0
95.067703	206162.703125
96.067902	5141463.0
96.0756	482368.6875
96.079002	177360.59375
97.075699	918999.8125
97.083603	100412.796875
109.075699	2208825.0
109.084999	154960.796875
125.070702	356884.09375
126.102402	1028560.0
126.113602	92498.15625
134.060806	62844.628906
149.236801	43908.050781
152.071106	54282.570312
153.065796	148368.40625
156.437302	39785.949219
163.281097	43930.589844
170.0923	5575239.0
170.110596	218175.09375
170.117798	161386.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120753
PEPMASS=170.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120753
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120753
SCANS=4782
54.033901	48978.878906
55.041698	54408.910156
56.0495	37131.71875
61.843399	24125.480469
62.9631	23531.320312
65.457298	27379.960938
67.041397	29530.660156
68.049103	180666.703125
74.253799	25408.990234
81.044502	123579.203125
82.064796	27058.279297
83.059998	123471.398438
88.443901	26326.650391
95.059998	925592.3125
95.067703	87998.179688
96.067802	1982023.0
96.0756	171561.296875
97.075699	342518.40625
109.075699	894632.625
109.084801	47681.75
109.089401	33019.078125
125.070503	125076.5
126.102203	411351.8125
131.3638	24738.849609
134.060501	42477.558594
153.066803	47464.191406
170.092194	2208978.0
185.395004	26574.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120755
PEPMASS=170.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120755
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120755
SCANS=4783
53.981998	3941.669922
54.033798	12810.959961
55.041698	11845.469727
56.0495	16712.869141
59.060299	4845.970215
67.041603	9796.94043
68.0494	74433.9375
70.065201	3918.850098
73.333298	3548.01001
75.726196	3407.530029
80.049599	5932.649902
81.044601	29494.880859
82.064903	10312.299805
83.060204	42341.609375
85.076302	6131.970215
94.939102	5335.629883
95.060303	288579.59375
95.184799	5150.240234
95.939201	4961.839844
95.945099	6178.910156
96.0681	564659.625
96.194901	9601.25
97.075897	99718.773438
108.927498	4021.419922
109.075996	246584.40625
109.229599	4207.379883
111.054604	4431.450195
117.148598	3899.52002
124.086998	4511.02002
125.070999	30079.660156
126.1026	93183.546875
134.059998	23945.519531
152.070801	22236.269531
153.065903	10968.040039
165.645294	3905.280029
170.092407	245679.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120756
PEPMASS=170.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120756
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120756
SCANS=4784
54.033501	15319.929688
55.0415	4549.459961
56.049198	13272.759766
59.060001	5561.689941
67.041298	11214.379883
68.049103	64060.128906
80.049202	5048.240234
81.044296	26539.570312
82.064697	7534.109863
83.059898	39803.609375
85.075699	5843.879883
92.368301	3571.469971
95.049896	4603.419922
95.053001	4971.930176
95.059898	252352.0
96.067703	507858.1875
97.0755	94921.1875
98.064499	3515.370117
109.0756	243999.59375
125.070503	30021.259766
126.102203	85018.882812
134.059692	33954.488281
144.079697	3935.649902
152.070297	20884.070312
153.065903	15138.639648
170.092102	233914.0
204.804398	3749.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120758
PEPMASS=170.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120758
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120758
SCANS=4785
54.033699	13341.259766
55.041599	8514.169922
56.0494	13559.629883
59.060398	5238.470215
65.038399	3449.719971
67.041496	9874.580078
68.049301	71111.476562
70.064697	5827.569824
80.049103	5826.390137
81.044502	22462.960938
82.064903	8330.730469
83.060097	44786.488281
85.075897	4259.700195
92.121902	3202.320068
95.060097	225430.40625
96.067902	474324.3125
97.075798	84132.1875
107.060097	6079.540039
109.075798	214921.0
111.055496	6430.120117
124.087601	4348.100098
125.070702	24019.949219
126.102402	87128.898438
134.059906	31549.050781
149.244293	3694.600098
152.070297	27193.689453
152.082504	3999.610107
153.066101	14792.019531
170.092194	233292.40625
193.3992	3574.090088
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120760
PEPMASS=170.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120760
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120760
SCANS=4786
54.0336	13793.230469
55.014	3974.27002
55.0415	7641.660156
56.049301	14270.30957
59.060299	4513.350098
67.041199	5964.689941
68.049103	56047.828125
70.064499	3754.070068
80.048798	4011.01001
81.044296	20968.769531
82.065002	7075.899902
83.059998	34027.929688
85.076302	4368.299805
89.876503	3690.949951
90.365601	3894.120117
94.936302	3726.040039
95.049797	4010.320068
95.053101	5143.109863
95.059998	203028.203125
96.067802	446376.6875
97.069603	3980.389893
97.075699	77301.0625
109.075699	198072.703125
111.055496	4971.009766
124.086197	3698.070068
125.006699	3488.360107
125.070801	26447.669922
126.092697	6334.129883
126.102303	78107.023438
134.059799	30996.130859
152.070602	23966.539062
153.065903	12143.120117
170.092194	206911.5
185.770203	3651.679932
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120762
PEPMASS=170.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120762
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120762
SCANS=4787
52.652199	3175.100098
54.0336	12255.459961
55.041401	7377.72998
56.049099	12096.650391
58.021301	3489.22998
62.594101	3560.280029
67.041496	5664.879883
68.049004	55775.488281
75.937302	3256.27002
81.044197	19480.439453
82.064796	7987.100098
83.055901	3559.810059
83.059898	35635.011719
95.059898	181270.09375
96.067703	409940.09375
97.0755	76467.789062
109.0756	176226.796875
111.054703	6263.430176
125.070396	22535.359375
126.092499	5979.640137
126.102203	71570.242188
134.059692	27878.460938
139.220398	3628.48999
152.070206	25552.570312
153.065506	13199.219727
170.092102	194158.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120764
PEPMASS=170.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N.pi.-Methyl-L-histidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120764
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120764
SCANS=4788
60.9091	3471.580078
96.0681	12832.75
97.075798	17968.070312
109.075798	133376.703125
125.070801	11379.679688
126.102402	107301.398438
148.5923	4650.540039
152.070297	55404.859375
153.066101	11208.639648
163.116394	4124.910156
173.496902	4514.72998
182.056702	3717.469971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120766
PEPMASS=170.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N.pi.-Methyl-L-histidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120766
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120766
SCANS=4789
81.952904	3576.030029
88.428101	3047.02002
96.068001	8280.969727
97.075699	14572.280273
109.068001	6133.990234
109.075798	119948.898438
112.659599	3340.709961
125.0709	10183.570312
126.102402	100491.0
133.774597	3813.889893
152.070602	52737.511719
153.066101	13140.110352
204.513596	3998.070068
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120767
PEPMASS=170.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N.pi.-Methyl-L-histidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120767
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120767
SCANS=4790
80.003197	3694.810059
85.323997	3902.48999
96.068001	8473.0
97.0755	12217.049805
98.594299	3997.810059
99.806099	4150.77002
109.075798	108188.601562
125.070503	7079.950195
126.102402	88374.773438
151.760406	3234.97998
152.070297	44113.949219
153.066498	8462.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120769
PEPMASS=170.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N.pi.-Methyl-L-histidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120769
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120769
SCANS=4791
51.820099	3257.23999
54.6488	4278.580078
58.468399	4349.470215
62.187698	3597.540039
64.5634	3773.870117
66.263199	3791.129883
73.007698	3274.709961
80.780998	4294.629883
83.761299	3195.870117
96.067802	11307.469727
97.075699	13031.110352
109.075798	103530.0
125.070602	10735.25
126.102402	89617.4375
152.070496	49668.910156
152.082199	3862.48999
153.065598	6291.600098
180.141403	3795.600098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120771
PEPMASS=170.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N.pi.-Methyl-L-histidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120771
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120771
SCANS=4792
53.7458	3726.909912
57.673199	3811.51001
74.954903	3625.77002
77.324303	3405.830078
96.068001	4859.399902
96.320396	3721.75
97.075699	9654.900391
109.075798	78208.96875
125.070999	5256.009766
126.102402	65369.828125
152.070496	57001.671875
153.066193	5330.669922
202.058395	320.369995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120772
PEPMASS=176.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Citrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120772
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120772
SCANS=4793
51.903801	8060.359863
53.0387	11747.490234
55.427101	8486.980469
57.8339	8778.55957
68.049202	74389.203125
70.064796	6605875.0
70.069702	926680.1875
70.071999	245811.796875
71.048897	35388.230469
74.023804	16432.150391
84.044601	14075.530273
86.0597	136021.796875
87.091698	17148.650391
96.044197	57861.179688
97.075699	41339.21875
98.059601	25850.550781
113.070602	2654996.0
113.080399	197311.703125
113.084702	89589.773438
114.054703	448649.3125
114.064697	31404.529297
115.086304	615968.125
115.096199	44314.230469
115.777397	8360.480469
116.070297	382693.90625
116.080498	23196.910156
130.097198	54608.988281
131.081299	25373.640625
131.091904	8571.269531
133.097	56082.359375
141.065704	91915.726562
142.049606	48286.75
151.055206	7751.509766
158.092697	13763.80957
159.076294	5781842.0
159.092606	248206.203125
159.099304	164248.5
176.102905	322755.0
176.121704	12400.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120774
PEPMASS=176.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Citrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120774
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120774
SCANS=4794
68.049202	91948.9375
70.060097	220240.09375
70.064796	6487589.0
70.069702	862766.875
70.071999	270042.8125
86.0597	102246.101562
86.164001	27839.300781
96.044403	53251.261719
97.075996	31878.189453
98.060303	31539.949219
113.070602	2456815.0
113.080498	171085.796875
113.084702	74037.859375
114.054802	446213.1875
114.064598	35167.949219
115.086304	650787.625
116.070297	423228.8125
130.097595	56749.839844
131.082001	33947.46875
133.097504	56695.511719
137.347305	27578.119141
141.065598	106899.203125
142.050095	54003.480469
159.076294	5950379.0
159.092697	244847.796875
159.099197	193296.0
176.102997	298144.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120776
PEPMASS=176.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Citrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120776
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120776
SCANS=4795
59.207298	23126.210938
59.274502	21760.580078
68.049698	48209.601562
70.064903	3752891.0
70.069702	519980.40625
70.071999	161077.59375
77.726501	26473.75
86.059799	84875.796875
86.065002	26818.470703
96.044403	29250.269531
97.076202	31809.400391
113.070602	1436618.0
113.080399	92926.492188
114.054802	263449.09375
115.086304	355173.90625
116.070396	234215.0
133.097198	33203.230469
141.066498	44228.078125
142.050995	30024.070312
159.076294	3011519.0
159.092697	126242.398438
159.099396	100896.101562
176.102905	188633.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120778
PEPMASS=176.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Citrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120778
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120778
SCANS=4796
53.170601	13519.75
55.9039	12409.349609
63.006699	12792.910156
67.578102	12726.19043
68.0495	20934.480469
70.064903	1462581.0
70.069702	195807.5
70.071999	53130.109375
82.341797	13489.389648
86.059799	39215.878906
96.044701	21993.759766
113.070602	570854.3125
114.054604	92762.328125
115.086304	144196.5
115.303703	12176.799805
116.070297	89935.65625
124.713203	14030.610352
130.097794	15625.709961
141.066193	18445.169922
159.076294	1253362.0
159.092804	54075.730469
176.103104	61162.039062
198.897598	13697.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120779
PEPMASS=176.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Citrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120779
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120779
SCANS=4797
53.3428	4400.759766
53.939201	8165.100098
53.9417	4666.370117
55.433399	4634.689941
69.459999	4422.470215
70.064903	343601.1875
70.069702	48094.5
78.470001	4821.600098
86.060097	6498.72998
97.075996	5872.669922
112.922203	4924.02002
113.070702	125789.296875
114.054802	28524.490234
115.086197	28144.230469
116.070396	26505.369141
117.9562	6427.0
126.763702	5369.040039
130.065796	9420.400391
131.487503	4920.200195
141.066498	5090.430176
147.136993	4504.540039
159.076401	310290.1875
159.092697	12759.830078
176.105103	9116.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120781
PEPMASS=176.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Citrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120781
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120781
SCANS=4798
53.038502	4740.0
54.545502	3293.899902
65.269402	3112.879883
66.5485	3722.97998
68.0494	26213.140625
70.065002	2149121.0
70.151001	3722.409912
71.049004	14308.549805
83.507698	3834.790039
83.581497	3435.669922
84.044197	6391.240234
86.059998	42782.109375
93.335701	3497.790039
96.044296	17308.169922
97.076103	10968.110352
98.059601	7108.060059
113.070801	663416.125
114.054802	130028.703125
115.086502	142015.90625
115.095802	6126.5
116.070396	85593.640625
133.097	8246.200195
141.065598	19154.539062
142.049805	10089.139648
159.076508	652214.875
176.102905	14428.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120783
PEPMASS=176.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Citrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120783
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120783
SCANS=4799
56.215698	5676.589844
58.540001	4732.069824
68.049103	32510.960938
70.064697	2564772.0
71.048897	10063.049805
84.044098	8084.120117
86.059601	45483.160156
96.0438	18105.460938
97.0756	16282.339844
98.059601	9016.129883
113.070396	804108.625
114.054497	129101.5
115.086098	166282.203125
116.070099	122243.0
130.097504	7099.609863
133.096802	7452.259766
141.065308	19384.599609
142.049896	12773.209961
145.805405	5194.870117
159.076202	758841.625
176.102203	14164.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120784
PEPMASS=176.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Citrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120784
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120784
SCANS=4800
67.779503	6720.459961
68.049301	23563.960938
70.064796	2152491.0
71.049202	9320.450195
72.303001	8383.790039
85.524696	6934.129883
86.0597	45117.898438
96.044197	12253.790039
97.075401	13596.509766
106.180702	7506.410156
111.854401	7823.200195
113.070702	689502.8125
114.054703	130311.398438
115.077904	11736.080078
115.086403	173631.0
116.070297	109535.796875
133.096802	17851.720703
141.065308	17763.919922
142.049698	9982.19043
153.644104	6849.100098
159.076508	701258.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120786
PEPMASS=176.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Citrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120786
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120786
SCANS=4801
61.458199	6021.879883
68.049103	15254.69043
70.064598	1330213.0
71.048599	5041.799805
82.251404	5215.859863
86.059402	24776.689453
87.082703	6281.279785
88.5737	5674.600098
88.962601	6389.620117
96.0439	12734.240234
97.0756	8285.650391
110.765701	5447.810059
113.070396	389933.09375
114.054497	73265.296875
115.086098	88157.0
116.070099	55536.339844
121.5467	4973.279785
141.065201	14584.849609
142.049606	6527.72998
159.076096	396432.40625
176.103394	6448.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120788
PEPMASS=176.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Citrulline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120788
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120788
SCANS=4802
57.247299	3454.0
68.049004	9736.599609
70.064697	607446.8125
74.202499	3561.189941
86.059601	10456.280273
96.011497	4099.560059
96.043098	4881.140137
113.070503	185297.796875
114.054497	30293.970703
115.086197	41346.308594
116.070099	23299.5
117.740402	3947.199951
121.634804	3509.72998
141.066406	3796.409912
159.076202	205911.59375
170.840195	3915.870117
176.102707	4450.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120790
PEPMASS=350.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(?)-ampicillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120790
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120790
SCANS=4803
94.384399	256557.59375
95.929199	201340.703125
96.352303	198180.5
106.064796	12188870.0
106.073601	1337935.0
114.036903	7108481.0
114.0466	597213.125
118.065399	601180.625
128.434006	292857.1875
142.032501	679116.5
146.060593	446185.3125
150.153305	333481.3125
160.042496	65824632.0
160.059097	4002962.0
160.065704	2036655.0
161.047104	604654.375
174.054901	31425370.0
174.081894	967038.8125
175.058395	461896.5
191.081497	6872844.0
192.047897	9665792.0
193.107895	321056.59375
211.072006	792018.3125
289.103088	747020.625
305.095886	2353115.0
315.080414	377963.90625
322.122498	565635.8125
333.091492	11432290.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120792
PEPMASS=350.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(?)-ampicillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120792
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120792
SCANS=4804
106.064903	3668004.0
106.0737	763392.5
107.909698	335745.8125
114.037003	1743577.0
114.590897	310960.5
120.647202	354045.5
144.733093	433649.3125
146.209106	560532.8125
160.042603	19019800.0
170.390396	483080.40625
174.054901	8382939.0
191.081802	2179774.0
192.048096	2749427.0
202.364197	552839.375
305.096313	575531.3125
305.593597	475092.59375
333.091614	3218914.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120794
PEPMASS=350.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(?)-ampicillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120794
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120794
SCANS=4805
106.064796	553999.8125
114.037201	322786.3125
120.605499	94249.273438
135.531906	145747.09375
160.042496	3317667.0
174.054794	1385492.0
191.081207	507903.5
192.047897	554727.3125
218.353897	133193.59375
248.741592	163343.40625
333.091003	642526.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120795
PEPMASS=350.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(?)-ampicillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120795
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120795
SCANS=4806
53.038502	20399.880859
62.562698	18496.689453
65.6306	18255.060547
68.0131	58805.109375
68.049599	31090.609375
70.065102	540543.625
71.049004	17283.140625
71.2976	17039.009766
72.080704	17956.419922
74.005898	148115.703125
79.054199	509804.0
82.065399	19531.080078
86.005898	143474.09375
86.741898	18319.189453
87.026398	87505.71875
91.054298	319563.8125
94.065102	46881.128906
96.044403	109829.398438
99.043602	20065.330078
101.527199	15437.129883
103.054001	41688.730469
106.065201	7547865.0
107.253799	17290.730469
109.075798	18332.160156
110.059898	26502.679688
114.0009	945953.0
114.037201	735218.375
114.055603	30472.890625
116.071098	23063.970703
117.057404	53233.308594
118.041	33329.300781
118.065201	866010.125
119.049103	63537.011719
121.010803	200348.5
122.060402	46968.699219
123.0271	26340.849609
128.051697	25091.779297
128.070404	20891.429688
130.065201	76886.546875
131.073593	25724.939453
135.026596	41354.019531
137.041901	84728.09375
137.071106	117215.101562
142.032394	30551.380859
143.062897	18102.589844
146.060104	302200.09375
147.026505	127161.796875
150.037598	24019.0
160.042892	980739.6875
162.037094	66638.390625
164.053101	301013.90625
165.065994	141054.703125
173.516098	31061.580078
174.055206	752829.625
187.053299	29376.900391
192.048096	680954.375
193.060898	26803.539062
195.812393	18542.769531
206.050201	22045.960938
211.071594	85457.859375
218.027298	31058.400391
358.729309	17517.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120797
PEPMASS=350.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(?)-ampicillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120797
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120797
SCANS=4807
53.7253	22470.810547
58.994598	27032.019531
59.927799	22754.759766
68.012398	71976.59375
68.049004	37556.488281
70.064499	501817.0
71.048798	27246.609375
74.005302	146552.90625
74.546997	27921.320312
79.053596	532772.625
84.633698	24035.599609
86.005302	127143.296875
87.025902	57747.628906
91.053596	295849.8125
94.064499	31584.779297
96.043602	110350.5
103.053596	52940.359375
106.064499	8169919.0
114.000099	981115.375
114.036499	892129.1875
115.053001	29318.859375
116.068901	33342.160156
117.056702	44267.851562
118.040298	37600.339844
118.0644	802174.6875
119.048599	52121.070312
121.010002	216172.40625
122.0597	76183.09375
128.052597	29654.050781
130.064407	71450.929688
135.025894	48979.480469
137.041	50848.191406
137.070404	101750.601562
142.031494	28343.480469
146.059402	210837.203125
147.025803	147257.0
159.066803	29528.25
160.042099	1133732.0
162.036697	68849.546875
164.052399	379513.09375
165.065094	129953.898438
174.054504	864306.875
192.047394	854996.375
192.067398	38625.011719
193.061203	35547.378906
211.071304	93891.34375
218.027496	41148.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120799
PEPMASS=350.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(?)-ampicillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120799
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120799
SCANS=4808
58.2733	24050.210938
58.646	31148.230469
61.4767	26416.480469
62.192799	24613.179688
68.012901	61714.089844
70.064796	294979.09375
74.005699	64637.660156
79.054001	230557.203125
86.005699	38969.710938
87.026299	44171.019531
91.053902	208990.203125
94.065002	31157.980469
96.044098	32321.449219
106.064903	4493622.0
113.992302	41779.140625
114.000397	555472.375
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117.057198	34991.769531
118.064796	437423.0
119.049301	51949.058594
121.010002	86283.632812
122.059502	50331.988281
130.064896	49966.820312
137.070801	77051.046875
146.059799	129394.898438
147.026306	74826.851562
160.042496	717312.0
162.037994	51446.0
164.052597	188478.40625
165.065399	74599.273438
174.054703	505519.3125
189.635498	28423.210938
192.047607	449107.8125
211.071503	61536.519531
261.410797	27616.869141
269.960114	27875.800781
306.850189	35442.359375
336.002502	30136.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120801
PEPMASS=350.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(?)-ampicillin - 40.0 eV [M+H]+
PI=PI
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SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120801
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120801
SCANS=4809
70.064903	152588.09375
74.005898	35144.828125
78.325203	19343.570312
79.054001	141469.59375
81.494598	17802.580078
86.005997	30503.580078
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91.054199	82295.15625
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113.992897	20570.169922
114.000603	320547.6875
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116.059601	17539.009766
117.341003	16794.419922
118.065002	207976.203125
121.010498	53426.628906
130.065399	22943.349609
137.042206	21535.269531
146.059998	57187.761719
147.026199	49450.488281
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160.042892	281935.8125
164.053101	113593.0
165.066193	35998.109375
174.054901	265215.1875
192.047897	225411.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120803
PEPMASS=350.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(?)-ampicillin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120803
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120803
SCANS=4810
51.098701	8988.629883
54.1511	8597.69043
70.064903	52153.609375
74.005699	16395.029297
79.053902	52470.320312
86.005699	14636.339844
91.0541	36082.738281
95.494499	10659.259766
96.0438	18693.220703
106.065002	834800.875
114.000603	103514.101562
114.036903	79155.40625
118.064903	88852.226562
119.049301	14541.360352
121.010597	24017.339844
134.548706	9628.839844
137.070694	18200.199219
146.059799	29618.630859
160.042694	114417.296875
164.052994	29029.570312
174.054901	93667.476562
192.047806	72353.640625
211.069397	12987.370117
214.496994	9569.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120804
PEPMASS=350.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(?)-ampicillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120804
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120804
SCANS=4811
91.055496	276669.3125
104.7882	217206.40625
106.065201	17298260.0
114.037102	8678714.0
114.045303	261939.09375
118.065201	713430.875
142.032303	694454.875
146.059998	898326.1875
148.413803	347133.0
160.042694	80885312.0
173.517593	805856.6875
174.054993	36711980.0
178.154297	367532.90625
191.081497	11075160.0
192.047806	12092380.0
192.899399	313384.5
202.056107	234.110001
211.071304	1226085.0
218.026901	593550.375
261.104614	364642.6875
289.101196	830789.125
305.095612	2792513.0
322.117401	699772.125
333.090607	14900710.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120806
PEPMASS=350.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(?)-ampicillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120806
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120806
SCANS=4812
94.07	239896.59375
94.152298	238365.40625
102.077797	326430.0
106.064903	18759680.0
110.371803	280083.09375
114.000298	278422.3125
114.036903	10061280.0
118.065804	790929.625
130.064499	383066.8125
142.032898	543558.6875
146.060104	595550.0
160.042603	87332336.0
173.496201	711621.875
174.054794	38212008.0
181.980896	468678.8125
191.062897	680530.8125
191.081406	11321900.0
192.047699	12478160.0
211.071198	828170.125
218.026993	573701.625
223.416107	519960.0
229.031906	467777.3125
254.032196	499053.5
289.100006	814429.625
305.096008	2634902.0
322.124786	881697.375
333.091187	15133040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120808
PEPMASS=350.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(?)-ampicillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120808
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120808
SCANS=4813
91.783501	274746.6875
103.231903	309858.90625
106.064903	12344980.0
114.029602	415106.3125
114.036903	6440268.0
116.858002	398784.6875
118.064796	722751.0
136.052597	397977.40625
146.059692	602617.8125
153.820801	405336.6875
160.042603	54105100.0
173.5177	971274.875
174.054794	25606100.0
191.081604	6839024.0
192.047806	7075739.0
205.458496	477384.90625
211.071793	924158.0
258.041504	553277.3125
289.100189	763659.625
305.095795	2048408.0
322.122101	723948.3125
333.091095	9039841.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120809
PEPMASS=350.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(?)-ampicillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120809
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120809
SCANS=4814
98.450203	188130.296875
99.241501	174377.0
102.0504	213568.5
103.956299	227084.40625
106.064903	4088994.0
114.036903	2346915.0
115.587898	251316.90625
117.157799	258058.703125
129.306305	276355.59375
144.936905	263265.5
160.042496	20804110.0
173.495499	348956.90625
174.0392	289647.8125
174.054901	8279404.0
191.081696	2698022.0
192.047607	2815635.0
202.097305	300.209991
224.193298	399122.5
262.52771	360820.3125
280.906006	334555.5
289.059204	335329.59375
289.102203	522691.40625
305.095398	668720.875
312.201904	391029.8125
322.120911	433872.0
333.0914	3681988.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120811
PEPMASS=350.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(?)-ampicillin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120811
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120811
SCANS=4815
94.689003	70098.5
106.064903	492615.90625
106.071899	85948.179688
114.037201	344106.3125
117.242897	97259.617188
120.252998	80949.15625
132.717896	90421.851562
160.042603	2698999.0
173.517105	210113.40625
174.054794	1174306.0
187.022903	131064.203125
191.081299	289458.6875
192.047699	397652.0
212.153	118816.0
245.253204	138824.5
271.260406	128710.796875
333.092285	476755.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120813
PEPMASS=220.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-PANTOTHENIC ACID - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120813
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120813
SCANS=4816
55.017799	46924.949219
55.021	10148.610352
55.0541	51690.5
55.0574	8050.899902
56.013	44129.421875
56.0163	8121.25
57.033699	5613.27002
57.069801	191970.90625
57.073299	33175.800781
57.075199	7822.160156
59.049	121678.101562
59.052799	21964.349609
60.044201	11863.219727
61.028599	7051.850098
65.038399	16966.789062
67.0541	208240.0
67.058601	30173.849609
69.069702	97220.171875
69.074501	13195.169922
69.708504	3282.050049
70.028603	278580.8125
70.033401	37778.199219
72.044197	306381.8125
72.049301	41098.519531
72.051697	10513.019531
73.028198	71988.4375
73.033203	10125.950195
73.064796	7897.790039
74.023499	36195.648438
79.054199	21503.869141
81.057404	8241.099609
81.069801	26250.339844
82.006699	3466.219971
82.065498	3938.860107
83.049004	35309.359375
85.064598	220788.296875
85.071098	24546.029297
86.096199	22866.220703
87.080299	41110.320312
88.039101	21274.970703
90.047798	69284.03125
90.054802	2170501.0
90.061798	223855.40625
90.064903	72761.671875
90.976898	4866.22998
94.065399	9232.519531
95.049004	210732.703125
95.056602	19178.419922
96.080597	75105.859375
97.065498	3693.699951
98.023499	271951.8125
98.031403	23586.880859
98.749496	3382.090088
99.080704	8552.099609
100.0392	44910.140625
103.075203	169434.296875
103.083801	13393.320312
112.0756	17869.990234
113.0597	73272.8125
113.069199	5103.299805
116.034103	434318.1875
116.044403	29550.980469
116.0485	13790.980469
118.050697	3669.409912
124.0756	438707.59375
124.091698	16501.599609
128.034103	5530.72998
130.086197	11285.259766
131.070206	39531.128906
131.822998	3437.47998
132.102295	6457.509766
142.086304	174160.203125
155.012299	4755.200195
156.102005	35617.730469
160.097107	49461.429688
166.086594	54446.660156
171.026703	5235.189941
172.098099	7479.279785
173.022293	41644.0
174.112793	77359.96875
175.001495	12244.980469
176.751907	3606.100098
178.027603	20615.029297
184.097107	650305.125
184.117004	24831.400391
184.125198	18634.929688
189.016098	4852.899902
196.038498	40917.171875
198.017197	10202.700195
202.080994	1699.47998
202.107803	1002480.0
202.131104	34016.359375
202.141205	26365.949219
206.059204	31039.679688
208.040207	6071.910156
220.1185	1603735.0
220.155701	40231.710938
222.053696	15278.379883
225.6716	4086.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120814
PEPMASS=220.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-PANTOTHENIC ACID - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120814
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120814
SCANS=4817
55.017502	64956.621094
55.053799	72409.40625
56.012699	83961.742188
57.069401	285706.09375
57.073002	47236.261719
59.048698	173981.09375
59.052399	25936.230469
65.038498	26691.130859
66.860802	16499.810547
67.053703	279405.1875
67.058197	46217.089844
69.069298	151502.0
70.028198	399595.0
70.032898	48511.460938
72.0439	499055.5
72.048897	73182.132812
73.027802	129200.101562
74.023102	66126.90625
79.0541	28528.869141
81.069298	44495.078125
83.048698	38745.558594
83.324303	19622.089844
85.064201	297885.6875
85.070503	31109.869141
86.096001	34864.101562
87.079803	83003.726562
88.039101	34748.960938
90.054298	3365731.0
90.061401	359169.8125
90.064499	105462.398438
94.065002	21045.519531
95.0485	291071.09375
95.055901	28382.939453
96.080101	124209.296875
98.023003	461191.1875
100.038803	66252.828125
103.074699	263758.8125
112.074501	23721.730469
113.058998	121588.5
116.033501	571429.1875
116.043602	32941.75
124.074898	710293.6875
131.069397	58374.710938
142.085495	281616.09375
145.694595	15791.370117
146.401901	17209.390625
156.101501	54855.480469
156.449295	17048.369141
160.095993	92723.078125
166.085602	89104.859375
173.021301	47062.441406
174.111801	105172.5
178.027496	19030.199219
183.012894	18233.599609
184.096207	1008071.0
184.115402	38665.019531
196.037506	33849.21875
202.106598	1581747.0
206.058807	37939.699219
220.117401	2631888.0
220.142899	89093.976562
220.153397	67519.703125
222.053604	19434.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120815
PEPMASS=220.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-PANTOTHENIC ACID - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120815
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120815
SCANS=4818
55.0541	74800.71875
55.4048	42984.609375
56.013302	47965.179688
57.069599	270791.0
57.073101	87258.601562
57.1236	36102.191406
59.048901	175709.0
63.915798	31096.25
67.053902	247672.0
67.077797	34404.578125
69.069397	152296.703125
70.028397	349011.6875
72.044098	512679.90625
72.048897	71268.523438
73.028099	102111.398438
74.023804	55907.0
85.064499	317177.59375
88.039001	42222.78125
90.054604	3006390.0
90.061699	313711.6875
95.048798	272047.40625
96.080299	132509.0
98.023201	429343.1875
100.039101	68614.59375
103.074898	209114.0
113.059998	77771.273438
116.033798	507289.6875
116.0438	40547.671875
124.075302	684754.3125
131.070801	51110.109375
142.0858	270464.6875
146.672897	40580.660156
153.669998	31610.330078
156.102402	48570.820312
160.096298	64076.378906
166.085693	109305.898438
173.022705	60122.078125
174.112	96837.539062
184.096695	885539.8125
196.038406	59039.5
202.1073	1459401.0
220.117996	2336630.0
220.143204	78337.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120816
PEPMASS=220.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-PANTOTHENIC ACID - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120816
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120816
SCANS=4819
51.866001	25443.609375
55.017899	40440.460938
56.013	39169.460938
57.069698	140190.203125
59.048901	76221.453125
67.053902	126601.601562
69.069901	52945.5
70.028397	182912.90625
72.044098	232712.09375
72.048897	63567.589844
73.028503	66883.601562
74.023697	33157.730469
79.7938	28481.269531
80.091904	35606.359375
82.203796	26812.560547
83.0495	37880.519531
85.064499	113206.5
87.080299	32956.21875
90.054703	1521785.0
90.061699	153539.59375
95.048897	163472.40625
96.080902	62367.96875
98.023399	230415.796875
100.0392	33018.570312
103.074799	115684.0
110.018204	29405.939453
113.059799	34111.949219
116.033997	282188.40625
119.363197	29165.380859
124.075302	368053.8125
131.070999	32713.839844
142.085907	101103.398438
166.086105	51430.320312
173.022797	48800.0
174.112793	52767.429688
184.096802	471487.09375
196.037796	80955.6875
202.107407	717002.8125
206.059296	42521.210938
220.118103	1297034.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120817
PEPMASS=220.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-PANTOTHENIC ACID - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120817
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120817
SCANS=4820
55.018002	14356.330078
57.069698	40112.628906
59.049099	22951.929688
60.033401	12244.639648
67.054001	43324.109375
70.028503	74345.679688
72.044098	89413.15625
73.028397	22035.009766
85.0644	48159.628906
90.054703	544793.0
90.976501	13800.169922
95.048897	39306.0
96.080803	21847.470703
98.023499	55201.511719
98.614098	13212.320312
103.074997	47702.878906
113.059799	19187.279297
116.033997	89825.476562
124.075401	113021.5
142.086197	39927.109375
173.022095	62761.660156
174.112701	21139.710938
184.081696	18094.880859
184.096802	168482.796875
196.037292	44235.808594
202.107407	250213.296875
206.058899	55243.359375
220.117996	428428.09375
222.053207	30518.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120818
PEPMASS=220.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-PANTOTHENIC ACID - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120818
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120818
SCANS=4821
72.044098	6107089.0
90.054703	124570496.0
98.023499	2084638.0
116.033897	18595870.0
117.781502	572014.875
124.075302	714128.8125
128.137604	591359.8125
131.070297	909936.3125
135.231293	611831.0
143.347702	649146.125
156.1017	2530355.0
166.086304	1703559.0
172.096207	1160403.0
174.112198	12774820.0
184.096603	76056864.0
202.074203	2052.100098
202.1073	223196992.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120819
PEPMASS=220.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-PANTOTHENIC ACID - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120819
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120819
SCANS=4822
55.3755	662843.375
55.544498	579453.125
66.538696	549352.625
70.028603	588204.625
72.044098	5060488.0
84.458603	556658.875
90.054604	126184400.0
98.023399	2403987.0
116.033798	15817960.0
124.075401	798269.8125
131.069794	1351865.0
156.101395	2538800.0
166.085693	2525027.0
172.096497	830945.375
173.499298	1270222.0
174.112106	12607460.0
184.096497	74502624.0
202.074493	2008.189941
202.107193	218547008.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120820
PEPMASS=220.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-PANTOTHENIC ACID - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120820
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120820
SCANS=4823
59.4221	669834.625
72.043999	3496912.0
79.718697	776137.3125
90.054497	106814600.0
98.023003	1624438.0
116.033699	13968130.0
124.0756	1222015.0
131.070297	737939.3125
156.1017	1581510.0
160.095596	692076.125
166.085907	1986098.0
172.095795	845422.125
173.514694	872367.375
174.112	10649890.0
175.462997	738041.125
184.096298	61870620.0
202.106995	185401600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120821
PEPMASS=220.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-PANTOTHENIC ACID - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120821
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120821
SCANS=4824
64.278099	524847.625
70.029099	557076.8125
72.043999	3732326.0
89.941399	770673.375
90.054604	106188096.0
90.1707	757772.6875
98.0233	2123833.0
116.033699	16456660.0
131.068604	619849.375
156.101196	1521873.0
166.085693	2249325.0
172.096893	769097.3125
174.112106	11071640.0
184.096405	62443980.0
201.727203	1066416.0
202.107101	185053104.0
202.472198	564602.1875
202.496796	908875.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120822
PEPMASS=220.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-PANTOTHENIC ACID - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120822
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120822
SCANS=4825
55.621799	725151.5
59.870899	552980.0
60.938301	637978.375
69.069397	745888.125
72.043999	2152648.0
83.709602	605472.3125
90.054604	63110920.0
98.023201	1317970.0
116.033798	8532792.0
125.445396	572910.625
156.101105	1428635.0
166.085999	770735.375
174.112106	6516788.0
184.096298	36272160.0
202.106995	109882800.0
207.093796	629512.625
214.296707	569369.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120823
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=gamma-Aminobutyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120823
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120823
SCANS=4826
58.064899	77781.070312
68.049202	300181.59375
68.053802	44921.21875
69.028503	112678.0
69.033203	3328994.0
69.038002	483984.59375
69.040199	126328.898438
86.0532	96322.632812
86.059799	3143173.0
86.066399	354563.5
86.069397	113832.296875
87.0438	11276310.0
87.0504	1235663.0
87.053497	421189.5
104.070297	1496026.0
104.079102	127553.601562
104.082802	50312.550781
105.054398	18424.130859
146.223206	14124.919922
170.096405	9505.639648
173.018799	8592.269531
180.1409	8289.55957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120824
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=gamma-Aminobutyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120824
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120824
SCANS=4827
58.064999	49402.621094
68.049301	153556.296875
68.053902	24164.679688
69.028603	62587.558594
69.033302	1761440.0
69.038002	256730.90625
69.040298	60253.671875
86.059799	1621091.0
86.066399	173876.703125
86.069397	58970.910156
87.0438	5949225.0
87.050499	648349.125
87.053596	210236.09375
104.070396	778230.625
104.079102	66528.828125
104.083199	21358.050781
105.054802	15822.629883
146.220505	12460.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120825
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=gamma-Aminobutyric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120825
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120825
SCANS=4828
59.379101	10070.870117
60.235001	11925.580078
64.238701	10291.160156
68.993103	10144.209961
69.033401	34420.660156
84.202301	11010.129883
85.714203	10883.799805
86.059799	3621362.0
87.0438	9213032.0
92.9431	10920.339844
105.087303	16675.730469
113.851402	13316.339844
140.941498	11798.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120826
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=gamma-Aminobutyric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120826
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120826
SCANS=4829
58.627201	25038.869141
61.190899	25812.730469
67.374802	30033.320312
69.033203	44072.628906
80.3797	26087.509766
85.955399	77483.640625
86.059601	4315527.0
86.151802	30274.539062
86.161797	40658.019531
86.166801	56305.628906
86.817902	32317.140625
86.9375	218628.796875
87.043602	11018900.0
87.146599	88684.296875
87.153198	124516.203125
102.812103	29864.179688
170.926804	31873.050781
177.403	33415.21875
189.025497	31983.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120827
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=gamma-Aminobutyric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120827
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120827
SCANS=4830
61.6413	42221.160156
69.889999	43040.269531
85.954903	71511.453125
86.0597	4171900.0
86.168098	60248.039062
86.937302	137583.703125
87.0438	10106450.0
87.154099	167675.296875
97.996201	42010.75
137.5224	39386.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120828
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=gamma-Aminobutyric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120828
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120828
SCANS=4831
86.059799	3631311.0
87.0438	8893563.0
95.152802	36367.628906
100.237198	31779.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120829
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=gamma-Aminobutyric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120829
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120829
SCANS=4832
53.2826	33570.988281
69.032997	38701.941406
86.059799	2840564.0
87.0438	7275383.0
96.004402	31020.050781
121.442001	32329.380859
150.567001	32794.269531
162.789307	31501.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120830
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120830
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120830
SCANS=4833
50.049702	321281.0
51.0229	588920.625
53.038399	6512657.0
53.041599	1126337.0
65.0383	4541793.0
67.054001	21772440.0
67.058502	3334263.0
71.5326	312790.59375
79.054001	3054818.0
81.033401	579996.6875
93.056999	2733445.0
94.064796	47031952.0
94.072304	4577147.0
94.0756	1629170.0
94.5448	319086.1875
95.048798	4055709.0
95.056198	457205.3125
96.0439	1443972.0
105.044502	2938000.0
106.064903	11192830.0
106.073601	840500.3125
112.075996	375284.1875
122.059799	26372490.0
122.070702	1466047.0
122.075302	1222175.0
142.633194	298878.40625
148.039307	1303287.0
150.054794	201811904.0
150.069504	10425150.0
150.075806	6340586.0
168.065399	26945920.0
168.082901	1272695.0
173.495804	583147.125
200.257294	328123.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120831
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120831
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120831
SCANS=4834
51.023201	366209.09375
52.772202	371247.0
53.038399	6480138.0
53.041599	1373445.0
65.0383	5321111.0
65.042503	719686.1875
67.053902	23574270.0
67.058502	3518716.0
68.049599	333491.8125
77.038399	400152.40625
78.0336	452397.6875
79.053902	2918115.0
80.054703	308389.8125
81.033096	984479.375
81.038101	323210.6875
88.297798	339769.8125
91.303001	304650.6875
93.056999	2753464.0
94.064796	53609792.0
94.072304	5316979.0
94.0756	1699116.0
95.048798	4666938.0
95.056198	455168.1875
95.431396	301500.1875
96.044197	905179.8125
105.044403	3039984.0
106.064796	11695710.0
106.073601	791808.875
110.059998	462401.8125
112.074997	336079.40625
122.059799	32096680.0
122.070801	2186106.0
148.0392	1641248.0
150.054794	228743008.0
150.069504	11510900.0
150.075699	7287541.0
168.065399	30103570.0
168.090698	976590.6875
173.478394	782332.875
173.788193	312633.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120832
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120832
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120832
SCANS=4835
51.0228	420992.3125
53.038399	7712313.0
53.041599	1477707.0
58.4119	352054.1875
59.238701	370362.3125
61.225201	327091.5
65.038399	5472882.0
65.042702	977209.625
67.015099	381512.90625
67.054001	23473640.0
67.058502	3291661.0
79.054001	3154188.0
81.033699	765613.125
85.4552	403809.59375
91.550797	382779.3125
93.056999	2433921.0
94.064796	50597560.0
94.072304	4702060.0
94.0756	1782956.0
95.048897	5437828.0
95.056198	462368.0
96.044296	1147768.0
105.044502	2876751.0
106.064796	11358420.0
106.073502	980125.6875
110.060204	483102.1875
121.2033	389113.90625
122.059799	27586850.0
122.070801	1819300.0
123.067703	464511.1875
148.038895	1059459.0
150.054794	210104608.0
150.069504	10176750.0
150.075699	6777564.0
163.810699	390935.09375
168.065399	29956240.0
168.082901	1362469.0
173.476501	782737.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120833
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120833
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120833
SCANS=4836
51.022999	447210.5
53.038399	7592306.0
53.0415	1392510.0
65.0383	4826281.0
65.042397	588962.5
67.053902	24989050.0
67.058403	3502646.0
67.060699	906474.0
79.053902	3340594.0
81.033501	826284.625
93.056801	2038201.0
94.064697	55110352.0
94.072197	5002552.0
94.0755	1996122.0
95.048798	4503114.0
95.056198	847177.6875
96.043999	1690477.0
105.044403	2880883.0
106.064796	11704550.0
106.073402	863918.875
110.059601	567955.8125
117.727303	352357.3125
122.0597	29870880.0
122.070702	2006191.0
128.405396	335279.3125
148.039001	1698886.0
148.051102	395093.59375
150.054596	198103696.0
150.069397	9750954.0
150.075607	6347326.0
168.065201	27428360.0
168.090607	709021.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120834
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120834
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120834
SCANS=4837
53.0383	5251911.0
53.0415	1069379.0
65.0383	3604899.0
67.053902	18117940.0
67.058502	2647447.0
79.053802	2383182.0
81.033501	525208.8125
93.056999	2112025.0
93.205101	331069.90625
94.064796	42372432.0
94.072304	3995385.0
94.0755	1414069.0
95.048798	3329626.0
96.044197	970551.3125
96.051102	442108.1875
105.044296	2109060.0
106.064697	10293570.0
106.073402	852466.875
122.0597	25483940.0
122.070702	1644605.0
148.039398	1219730.0
150.054703	176153200.0
150.069397	8242588.0
150.075607	5776713.0
168.065308	25047800.0
168.090805	517110.1875
173.474792	642913.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120835
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120835
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120835
SCANS=4838
52.030998	7829.470215
53.039001	16250.269531
83.430801	10006.799805
83.735298	8575.25
122.060097	24339.259766
150.054596	35054020.0
150.069305	1422796.0
150.075394	1199639.0
151.074097	8656.679688
168.065201	77186.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120836
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120836
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120836
SCANS=4839
70.220398	55276.140625
89.0868	54795.871094
116.536201	64520.378906
150.054703	42485200.0
150.069397	1834738.0
150.0755	1334529.0
154.345398	60687.96875
156.296005	54975.648438
188.253296	60001.511719
194.838104	53464.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120837
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120837
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120837
SCANS=4840
55.929298	57625.421875
69.526802	55070.878906
71.181099	54601.871094
71.676903	60237.609375
112.308899	57923.109375
124.746002	55854.011719
150.054901	15525590.0
150.069504	653617.375
150.075607	473719.59375
165.044907	57311.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120838
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120838
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120838
SCANS=4841
57.971901	24382.529297
63.9426	21968.759766
69.3358	23744.550781
110.769897	20779.890625
142.2733	26541.080078
150.054794	4150524.0
150.069794	169003.40625
150.0755	124082.203125
171.565399	23769.439453
193.370193	23577.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120839
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120839
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120839
SCANS=4842
53.038601	18314020.0
65.038498	12882440.0
66.127998	686569.625
67.054199	51351320.0
70.984596	856970.3125
71.851601	703759.8125
72.465202	792376.3125
74.756203	952912.625
77.038498	2714773.0
79.054199	5863413.0
81.033302	1459373.0
93.057198	5235856.0
94.065002	103872600.0
95.049004	10752990.0
96.044296	1942794.0
105.044601	4819212.0
106.065102	21799240.0
110.0597	1565111.0
122.059898	53993060.0
146.369003	685177.875
148.039398	1658889.0
150.054901	253356496.0
168.065399	47094760.0
168.078094	867205.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120840
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120840
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120840
SCANS=4843
51.813099	595967.1875
53.0359	1092316.0
53.038502	17796880.0
64.4991	685069.3125
65.038399	14810830.0
67.0541	51357640.0
71.602997	703317.3125
77.038498	1959830.0
79.054001	4036284.0
81.033203	1329119.0
93.057198	6375917.0
94.064903	93897984.0
95.048897	11553590.0
96.044098	2622989.0
104.049698	717482.375
105.044701	4858217.0
106.065002	14792380.0
110.059601	1423866.0
117.862602	722013.3125
120.631699	701344.625
122.059998	47114580.0
125.428398	807808.875
129.640106	726336.375
140.070694	758364.5
148.0392	1597527.0
150.054901	204511104.0
168.065506	37044380.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120841
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120841
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120841
SCANS=4844
53.038601	18155620.0
54.033798	762998.625
65.038597	12120910.0
67.054199	47041352.0
77.038498	2717579.0
78.033798	616387.1875
79.054298	4140961.0
80.812698	581808.875
81.033401	1208692.0
93.057404	6083896.0
94.065102	88338384.0
95.049103	10192780.0
96.044502	2109092.0
105.044601	3617779.0
106.065201	15270970.0
110.060402	1119360.0
122.059998	48161240.0
148.039505	2458632.0
150.054993	251766800.0
168.065598	45508080.0
177.678696	641725.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120842
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120842
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120842
SCANS=4845
51.0229	879141.3125
52.416801	668427.8125
53.038502	16133760.0
54.033699	667013.125
65.038498	11683700.0
67.0541	46547760.0
68.049103	684548.375
70.498299	662920.0
77.038597	1862115.0
78.033798	1056298.0
79.054199	4448526.0
81.033302	1486546.0
93.057198	5378912.0
94.064903	91018872.0
95.049004	8732723.0
95.336403	657387.125
96.044197	3461202.0
105.044601	4738481.0
106.065002	17389940.0
108.044197	980050.8125
110.059998	1684161.0
122.059898	47553872.0
132.573395	716447.6875
142.624893	630723.3125
148.039093	1672702.0
150.054794	209292096.0
168.065308	39131392.0
192.363205	772099.375
195.881393	799002.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120843
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120843
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120843
SCANS=4846
51.022999	829710.0
51.941399	800143.625
53.038502	18859050.0
64.427597	583013.125
65.038498	14952640.0
67.0541	53893312.0
77.038498	3325869.0
79.054199	4724124.0
81.033501	1578479.0
93.057198	7677989.0
94.065002	106850000.0
95.049004	10971140.0
96.044296	2355581.0
105.0448	4240818.0
106.065102	19265140.0
110.059799	1295641.0
118.064796	656667.3125
122.059998	52553472.0
148.0392	1528655.0
150.054993	230374800.0
168.065506	38428128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120845
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120845
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120845
SCANS=4847
50.733501	570072.1875
59.3116	581937.875
64.956299	533538.375
72.951698	543197.375
83.465103	584611.6875
90.541397	532120.3125
122.059601	2602838.0
126.592903	607815.1875
150.054596	364618208.0
171.279007	521217.6875
171.998795	578217.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120846
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120846
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120846
SCANS=4848
50.885502	590243.3125
73.660797	696919.125
90.2435	600832.125
122.059898	2366525.0
150.054596	397659584.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120848
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120848
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120848
SCANS=4849
57.117699	656808.375
58.752499	742436.125
63.240601	630675.625
94.552597	680728.3125
122.0597	2026950.0
150.054596	386433216.0
155.8508	735798.125
168.064606	981535.0
191.080093	667021.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120850
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120850
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120850
SCANS=4850
56.387699	655041.125
56.997101	716997.3125
64.465797	660738.875
84.008301	837946.375
122.059502	2450582.0
146.374695	737051.3125
150.054794	424030208.0
150.568695	774510.1875
160.873001	721441.3125
168.067093	714649.1875
168.251907	713488.3125
196.481003	740437.875
198.929596	847623.875
200.300995	848376.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120852
PEPMASS=168.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pyridoxal - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120852
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120852
SCANS=4851
67.0858	646525.375
98.921997	651340.375
105.758003	630041.5
122.059799	2187064.0
137.218002	634023.1875
150.054993	368343616.0
168.066406	918761.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120853
PEPMASS=474.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120853
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120853
SCANS=4852
54.548302	422144.0
61.1399	444649.6875
65.106102	497488.90625
80.067398	518143.3125
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92.0495	485849.90625
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106.064903	1585420.0
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113.045998	813690.3125
120.044098	22280830.0
120.054901	1602389.0
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134.059906	4434033.0
137.046997	502263.40625
139.049896	499811.6875
140.0569	1057896.0
149.0466	549286.875
152.056503	4038753.0
158.060593	841861.875
163.061707	2281281.0
165.064606	3775677.0
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167.043594	4026962.0
178.074005	793790.0
180.087906	11131760.0
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208.082993	28272870.0
233.398193	500118.09375
271.131287	3689749.0
292.570404	493896.6875
299.125702	24467920.0
317.136414	12605380.0
327.120911	144061904.0
328.122192	1216318.0
328.314911	407999.6875
331.153107	1673355.0
345.131409	9715593.0
359.146912	7688094.0
474.174408	3785026.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120855
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120855
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120855
SCANS=4853
56.398102	461572.40625
85.567596	510990.0
89.554604	480384.40625
92.0494	518800.40625
105.033798	684261.375
106.065498	783038.5
110.296799	601393.6875
111.712402	554489.375
113.0457	1769252.0
120.044098	25470580.0
120.055	1936705.0
130.287598	509150.5
134.059998	5243813.0
138.066895	846851.625
139.050293	614632.875
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149.046097	676767.375
151.061905	1215540.0
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158.060593	1215666.0
163.061707	3154644.0
164.057999	641827.3125
165.064606	4177496.0
166.072296	37977760.0
166.089294	1652463.0
167.043793	5411209.0
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178.072403	1331415.0
179.081207	763492.125
180.087997	13306940.0
181.073593	837802.3125
208.082993	31402340.0
217.342194	527658.875
249.4729	515998.40625
271.130707	5317632.0
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327.120911	181845792.0
328.123413	1687269.0
331.152191	2361724.0
345.1315	10681460.0
359.147186	10644890.0
383.291687	596992.3125
412.173309	871592.125
443.533997	529537.875
456.162811	870089.8125
474.106598	751919.875
474.174805	12500910.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120856
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120856
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120856
SCANS=4854
55.955002	475882.09375
57.9911	489264.0
87.249298	556164.875
97.771202	590617.3125
101.467102	567948.375
106.065102	1504619.0
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113.045403	1625317.0
120.044098	25018610.0
134.059906	5394214.0
140.057007	1190083.0
151.061707	594880.8125
152.056595	3906173.0
158.059998	711322.375
163.061203	2980837.0
165.064606	4362194.0
166.072296	35436368.0
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167.043701	4455868.0
178.073303	937294.3125
180.087997	13662130.0
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208.082993	32588300.0
271.130402	5817560.0
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331.152405	2370202.0
345.1315	11996030.0
359.147095	11395120.0
362.622101	623072.625
412.174805	1121922.0
456.163391	561631.0
474.106506	747090.375
474.174194	12843390.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120857
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120857
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120857
SCANS=4855
67.250099	496177.0
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345.091492	663465.1875
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359.10379	580077.5
359.146912	8879826.0
456.165894	876328.3125
474.174286	10613370.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120858
PEPMASS=474.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120858
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120858
SCANS=4856
104.334801	448086.59375
106.0653	445827.8125
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120.043999	13863220.0
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375.142212	525624.125
377.039001	475739.1875
401.910309	458273.09375
474.174011	6362910.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120859
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120859
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120859
SCANS=4857
126.005997	8861.379883
166.074707	35606.191406
173.498505	20685.080078
273.147308	19623.75
283.131195	28301.490234
299.129395	24367.730469
301.142487	53618.800781
317.136993	29954.320312
327.120911	14799180.0
328.123413	951830.8125
345.131592	2530423.0
345.184204	41550.871094
345.206696	54468.679688
345.23291	19361.300781
346.134491	138604.5
359.1474	702245.3125
360.149109	53397.519531
389.161102	18742.759766
446.177307	29474.560547
456.162994	51418.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120860
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120860
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120860
SCANS=4858
196.166	23073.550781
197.635605	24068.529297
254.624298	28869.349609
284.814606	29406.929688
327.12149	7903905.0
328.12439	542480.3125
345.132202	1357273.0
346.135101	71260.492188
359.14801	401349.1875
360.152008	28193.359375
456.163391	38445.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120861
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120861
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120861
SCANS=4859
135.889404	10377.870117
145.928696	9672.099609
162.400208	11630.919922
173.476395	21305.640625
199.936401	12392.469727
327.12149	2606371.0
328.123993	150291.59375
345.132294	446417.6875
345.181305	19576.490234
346.136902	14534.240234
359.14801	132041.796875
446.17569	17009.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120862
PEPMASS=474.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120862
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120862
SCANS=4860
51.539101	15127.669922
67.794502	15257.490234
73.518303	19612.490234
81.101196	15478.070312
86.034897	34999.191406
92.049202	17263.400391
93.044502	50988.511719
105.033401	29249.5
106.065102	88834.046875
113.045601	92977.351562
120.044296	1348966.0
134.059906	271165.3125
138.066696	28600.109375
139.050095	31917.570312
140.0569	41551.230469
141.168701	16478.039062
149.045105	23835.369141
151.061905	16486.560547
152.056595	137499.296875
158.060196	43955.558594
158.301407	18473.109375
163.061493	108733.703125
164.056198	15675.240234
165.064499	189424.203125
166.072296	1320286.0
167.043503	165268.0
173.498306	46748.761719
174.787704	16923.650391
178.072296	49001.019531
179.080307	19289.210938
180.087906	442399.59375
181.072006	20631.650391
208.082901	799739.625
242.825897	18050.380859
271.130402	39021.371094
289.223602	17838.400391
299.125	274442.8125
317.136108	97342.0625
327.120087	1080838.0
345.131104	38077.390625
364.480286	16412.890625
416.349091	16893.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120863
PEPMASS=474.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120863
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120863
SCANS=4861
58.178902	15039.019531
60.4949	18032.609375
86.033997	20175.859375
89.0868	17303.830078
93.044998	36497.339844
95.060402	21377.039062
103.464203	18196.710938
105.033203	25767.619141
106.065102	99948.648438
107.072601	27988.390625
111.054901	17506.080078
113.045502	91552.132812
120.044197	1396695.0
134.059906	267671.59375
138.066101	35386.671875
139.050095	19088.980469
140.056396	63729.699219
149.046097	25160.029297
151.061707	26959.320312
152.056595	166753.59375
156.076797	17551.900391
158.059799	41726.828125
163.061203	106832.5
164.056107	20249.140625
165.064407	195726.203125
166.072098	1362563.0
167.043594	179254.796875
178.071899	47014.210938
180.087708	404177.8125
187.511902	17685.320312
193.367493	16752.25
208.082794	766293.0
233.475998	18263.830078
271.1297	33534.761719
299.124603	263658.59375
317.13501	83904.953125
327.119598	1140214.0
345.13031	37546.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120864
PEPMASS=474.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120864
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120864
SCANS=4862
63.683899	13782.620117
86.034599	19316.619141
92.0494	16452.75
93.044601	38241.199219
95.060303	19316.060547
105.032898	20171.189453
106.065201	66490.71875
107.073196	20410.599609
113.045601	62580.460938
120.044296	1167502.0
120.081001	17657.330078
134.060104	238524.296875
138.066605	27922.949219
139.049698	31626.140625
140.056305	61949.539062
149.045502	22497.650391
151.061493	34205.828125
152.056702	120761.398438
158.060699	19800.25
163.061401	102705.601562
165.064499	158922.296875
166.072403	1027390.0
167.043793	144410.90625
173.495605	26936.939453
176.996307	14009.580078
178.072495	45539.53125
179.078796	16880.289062
180.087997	358517.3125
181.071793	22312.449219
192.840302	14647.209961
208.082993	714976.1875
248.730698	16730.669922
271.13031	44904.691406
290.545685	17674.960938
299.125214	281589.0
317.135406	90221.601562
327.1203	915276.6875
345.130096	16076.290039
351.537109	16413.220703
351.963104	13890.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120865
PEPMASS=474.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120865
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120865
SCANS=4863
53.131901	15533.799805
58.647598	15590.379883
62.953499	14897.919922
73.174301	16372.169922
78.855797	17273.580078
83.239799	17517.439453
92.0494	24277.320312
93.044502	37458.449219
95.059898	16512.630859
95.628502	16655.75
106.065102	89729.898438
113.045502	69026.429688
120.044296	1161827.0
134.059998	213945.90625
137.804794	15081.209961
138.066803	30131.640625
138.124802	16817.419922
139.049301	21738.539062
140.056793	52630.480469
151.061203	20810.720703
152.056503	141567.40625
153.189407	14638.110352
158.059494	28063.230469
163.061493	110484.5
165.064499	141399.203125
166.072296	1101134.0
167.043701	160494.796875
178.072296	29449.240234
180.087906	345266.1875
181.071304	19929.710938
208.082901	643974.8125
271.129913	56650.359375
299.125214	232717.703125
317.13559	94960.960938
327.11969	938112.375
345.1297	35662.089844
347.100006	17227.289062
360.241913	17419.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120866
PEPMASS=474.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120866
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120866
SCANS=4864
50.945499	17199.269531
50.9571	15157.759766
51.304001	16010.469727
83.023598	17602.800781
92.049202	15817.0
93.044701	36029.609375
106.065002	55873.210938
108.553497	16688.839844
113.045403	64695.921875
120.044197	964348.125
134.059906	206020.0
139.049698	20952.990234
140.056305	46809.03125
146.501404	16504.630859
151.061005	23056.339844
152.056503	128521.601562
156.434692	18173.480469
158.060104	21558.140625
163.061203	104594.101562
165.064301	126285.203125
166.072205	970116.8125
167.043503	132868.09375
178.072006	41205.640625
180.087601	293735.40625
184.390396	19573.960938
208.082703	608154.125
271.130188	37232.78125
299.124512	208464.703125
317.134399	57332.660156
327.119385	884598.3125
345.127686	23739.050781
448.688293	16274.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120867
PEPMASS=474.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120867
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120867
SCANS=4865
127.161003	6377.930176
150.752502	6827.430176
156.903397	6787.439941
166.074997	19226.380859
247.925598	8480.30957
273.147186	13997.870117
283.130188	31124.150391
299.126892	15220.299805
301.140289	51092.648438
317.13681	17474.580078
327.120605	14148520.0
328.122986	79310.96875
345.1315	1812091.0
389.156097	15403.709961
456.164093	16295.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120868
PEPMASS=474.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120868
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120868
SCANS=4866
136.924194	15181.480469
218.643707	15140.639648
301.142212	34355.988281
327.120209	14755440.0
328.122314	78110.257812
328.773499	20421.210938
337.283997	16785.359375
345.130798	2081068.0
346.130402	24455.75
400.012695	17118.330078
400.656799	17961.929688
456.165588	26519.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120869
PEPMASS=474.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120869
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120869
SCANS=4867
185.341904	14883.049805
199.934799	17330.419922
231.279495	14993.05957
272.806396	17690.839844
283.132111	24785.169922
301.1409	57354.140625
307.363403	15427.589844
317.138214	20360.050781
327.120605	14507550.0
328.123505	62402.441406
345.1315	2134742.0
456.164215	122816.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120870
PEPMASS=474.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120870
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120870
SCANS=4868
136.182297	10146.55957
160.775208	11692.150391
166.074295	18383.380859
173.520493	30785.099609
225.271301	15005.080078
227.442596	13449.379883
261.481506	13850.169922
301.140198	38012.511719
317.141113	17154.160156
327.120697	12101810.0
328.122589	60824.71875
345.1315	1801101.0
420.874786	17027.119141
456.164795	93625.296875
465.814087	16771.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120871
PEPMASS=474.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=folinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120871
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120871
SCANS=4869
130.213394	11422.240234
280.334106	13417.360352
301.14151	24245.179688
327.120514	8849726.0
328.122986	34372.050781
345.131287	1323437.0
346.131805	14976.580078
363.6026	14895.650391
401.811615	13488.150391
446.180298	15041.459961
456.163086	87958.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120872
PEPMASS=333.57
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NADH - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120872
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120872
SCANS=4870
51.300098	26484.859375
53.0382	78349.882812
53.4879	24022.189453
58.041	27758.009766
69.032799	80212.898438
70.112099	26237.300781
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82.047401	26570.609375
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92.049301	39596.140625
93.056999	39953.429688
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96.044296	69706.0625
97.027802	1045300.0
98.031197	75920.382812
98.9841	67297.148438
108.0439	1232232.0
108.052902	41539.949219
109.047699	54373.488281
119.035103	56174.890625
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123.055	133999.90625
125.070503	585869.1875
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134.060104	47634.941406
136.061401	8523340.0
137.0457	60501.570312
137.064804	320701.90625
138.055405	36562.308594
148.0392	99022.359375
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148.074799	61112.398438
149.069397	29559.519531
150.054794	69863.882812
158.060104	78560.796875
159.066299	33099.039062
160.075897	67856.40625
165.065994	57429.328125
165.723404	25712.830078
167.080902	50676.359375
171.556	25810.400391
175.087296	78808.171875
176.070496	103231.0
178.072205	247092.703125
178.087494	67584.5
186.056	25992.560547
186.077194	47184.320312
187.061401	40976.238281
194.080399	28537.429688
203.081696	185324.0
204.065796	587025.875
204.087296	83871.5625
205.068604	53035.609375
214.0728	112238.0
216.028503	617506.3125
217.031204	36547.058594
221.092896	126716.601562
222.077103	133208.296875
232.083405	440498.40625
233.085602	42536.378906
240.087296	41398.460938
250.092896	36286.019531
256.038208	34118.96875
284.0336	236335.703125
301.059906	290054.90625
302.043915	1454441.0
303.047211	179364.203125
312.051208	44047.898438
319.071594	139883.796875
320.012299	50960.671875
320.054993	999479.3125
321.058502	123958.101562
325.058197	1020434.0
325.559906	299500.5
330.061493	287058.40625
333.571808	332698.90625
334.071411	127326.0
338.065491	592293.875
339.066711	70697.179688
348.072601	607101.625
349.073608	70025.351562
400.022003	95167.546875
418.0336	179898.796875
428.039886	52087.730469
449.354004	27889.269531
473.087402	35884.339844
514.05603	123939.398438
667.354614	28188.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120873
PEPMASS=333.57
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NADH - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120873
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120873
SCANS=4871
53.038601	37899.050781
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55.029499	7339.560059
55.990501	8739.169922
65.038803	18261.480469
65.753403	7619.810059
67.054604	15481.379883
69.033302	31623.119141
69.342003	9003.629883
73.179901	9062.639648
73.278603	7469.209961
79.054001	13518.870117
79.077103	7607.799805
80.049301	103605.203125
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92.049202	34896.46875
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94.040497	9662.540039
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96.044197	28274.039062
97.028297	742235.375
97.036201	66988.132812
97.040001	23967.5
98.0317	38858.910156
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98.983902	45051.390625
103.054398	11481.610352
106.029099	19427.359375
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108.044296	840722.5
108.053398	64811.128906
108.057503	28426.640625
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118.065697	10168.030273
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120.044502	41674.019531
120.081497	16798.630859
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125.082298	19602.539062
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126.074203	25511.109375
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134.060806	16986.070312
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176.070908	87402.257812
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312.049286	24114.400391
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320.054504	694644.3125
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325.057709	801638.375
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330.061096	229117.59375
331.062714	25988.75
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334.071991	94695.773438
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338.064789	438147.1875
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358.924103	9514.610352
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448.832306	9607.44043
496.041595	16155.219727
514.053223	58040.929688
515.058716	12103.5
532.065491	16009.830078
645.732422	9314.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120874
PEPMASS=333.57
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NADH - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
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INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120874
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120874
SCANS=4872
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123.055199	100971.296875
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130.065094	77370.476562
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134.061005	26060.199219
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418.030396	105099.796875
428.042511	29718.269531
514.053894	62843.859375
532.05542	30273.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120875
PEPMASS=333.57
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NADH - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120875
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120875
SCANS=4873
51.755901	41738.269531
52.225899	35396.421875
53.0387	93126.796875
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160.076706	54703.320312
173.474304	134688.0
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232.083099	371865.09375
233.087006	68564.882812
274.949493	46337.03125
284.03299	229238.59375
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302.042999	1336615.0
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319.069885	157666.796875
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321.057007	82094.59375
325.056702	1025764.0
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339.0672	85794.203125
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372.086914	51166.71875
400.02179	101848.703125
418.031708	165429.09375
514.055603	49763.878906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120876
PEPMASS=333.57
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NADH - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
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INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006120876
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120876
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103.054497	17869.599609
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148.0392	63496.988281
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148.075897	30292.279297
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190.0728	9585.240234
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198.018005	9217.120117
203.081604	84699.976562
204.065796	313079.8125
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216.028595	351642.40625
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221.092407	73155.65625
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232.083298	219527.703125
233.086197	26858.109375
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256.03949	15659.849609
284.032715	136355.0
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312.051086	26037.560547
313.057007	8555.219727
319.070404	80523.242188
320.054199	484787.40625
321.057404	69333.1875
325.057404	703276.625
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330.061005	152433.0
331.06311	11785.269531
333.570892	202386.796875
334.071014	67623.617188
338.064789	381966.8125
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349.073303	36944.550781
372.086212	15661.080078
400.021515	49340.511719
418.03241	70943.296875
428.038208	28797.25
514.052673	49589.050781
515.054504	9801.599609
529.785583	10997.299805
532.060791	11775.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120877
PEPMASS=589.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine diphosphate glucose - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
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INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120877
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120877
SCANS=4875
51.883598	54709.480469
89.204903	53155.148438
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119.010002	392120.8125
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174.976898	89270.273438
184.060593	264980.3125
198.977905	128709.5
200.932495	3160300.0
206.043701	77357.46875
214.983002	63941.480469
216.987198	551841.3125
227.066498	256997.5
234.997299	324593.09375
249.048401	1214648.0
267.997803	79533.960938
286.009308	149906.0
296.953491	490948.8125
304.021606	86829.03125
314.964294	250649.703125
329.015106	929906.6875
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373.091309	62165.910156
383.991486	83680.648438
426.99231	9362569.0
431.174103	55420.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120878
PEPMASS=589.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine diphosphate glucose - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120878
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120878
SCANS=4876
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139.487198	8722.650391
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166.049698	97043.648438
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174.9767	42948.980469
184.060303	119617.0
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198.976501	84112.84375
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224.911804	7587.490234
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249.048401	588202.3125
254.950897	9752.669922
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278.293091	10437.379883
286.009186	77989.421875
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304.020111	46144.550781
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383.986908	32261.660156
398.290802	8874.370117
426.992401	4169540.0
427.997986	15856.509766
444.989502	28829.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120879
PEPMASS=589.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine diphosphate glucose - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120879
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120879
SCANS=4877
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113.035004	15073.009766
115.038696	13173.410156
119.010002	66763.90625
120.965698	130269.101562
122.070999	99365.5
126.0373	32132.199219
135.016205	33481.039062
150.4095	7861.919922
166.049896	44772.25
173.476898	21208.849609
174.9776	18902.130859
184.060196	62242.5
188.032593	8378.030273
192.986801	9511.450195
198.975906	28180.849609
200.932495	722760.6875
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214.982803	33178.339844
216.987198	137847.796875
227.066101	53761.160156
231.038193	8967.799805
234.997604	46931.429688
249.048294	281012.40625
249.078995	10608.94043
252.919205	16433.720703
267.059296	20333.189453
267.997589	12052.719727
272.953888	11625.620117
286.008606	33826.410156
296.953796	106232.0
304.020508	12637.910156
314.964813	41595.949219
323.497894	9705.519531
329.015015	175510.5
339.155609	10332.150391
347.025696	352900.6875
383.989685	14324.540039
425.045105	16297.419922
426.992401	1644056.0
479.853485	9858.339844
536.256226	8493.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120880
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine diphosphate glucose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120880
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120880
SCANS=4878
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63.333801	16554.949219
69.029404	25874.150391
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113.034203	460098.59375
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115.038803	50049.371094
153.186493	13263.240234
155.045105	13672.879883
167.045898	18669.339844
176.9944	182854.90625
178.949997	86924.601562
191.0457	23632.529297
192.5504	12044.259766
209.055893	61270.230469
227.066498	141460.203125
274.971893	123220.398438
292.9823	47214.460938
307.034088	59576.691406
405.010406	43980.589844
553.428406	12792.30957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120881
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine diphosphate glucose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120881
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120881
SCANS=4879
69.033203	354241.90625
70.028198	32815.449219
78.303001	17315.429688
82.765999	15730.950195
97.028099	15338080.0
97.295403	22606.75
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98.983704	56013.808594
102.548798	18008.759766
113.034203	476233.5
115.038902	49178.171875
141.681198	16611.689453
148.039398	18090.839844
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176.994507	208900.203125
178.950195	105162.203125
199.415298	18851.300781
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227.066101	169375.796875
274.971893	138963.796875
292.9823	56782.460938
307.03299	61422.558594
405.009003	102335.203125
420.181702	20521.160156
483.702087	18330.490234
515.050171	20064.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120882
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine diphosphate glucose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120882
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120882
SCANS=4880
53.478802	23223.359375
69.033302	322542.90625
96.254303	22303.789062
97.028099	13706530.0
97.296097	20166.830078
98.0317	30090.689453
98.983704	64021.140625
113.034302	390304.8125
115.038597	83481.671875
116.886497	22877.679688
148.040695	23577.310547
173.498001	43133.449219
176.994598	168151.5
178.950195	97403.578125
209.055801	67217.0625
227.065994	129948.0
239.178696	24141.539062
274.971802	109209.796875
292.983307	63811.449219
307.033905	71166.210938
399.099396	24197.419922
405.010193	109599.101562
420.166504	30035.470703
445.724701	22987.25
475.080505	27660.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120884
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine diphosphate glucose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120884
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120884
SCANS=4881
50.645302	21048.070312
52.771599	19931.150391
55.017601	22264.890625
65.161301	21976.939453
69.033203	245588.09375
84.964401	18957.470703
93.670601	20059.669922
97.028099	9399721.0
98.983803	36862.738281
112.039398	18956.220703
113.034302	267375.40625
115.038101	31649.480469
154.142502	20836.550781
167.044907	22849.939453
172.755295	21198.509766
176.994507	123579.398438
178.950104	43164.480469
209.056396	39586.351562
227.066406	95656.703125
273.713013	19389.859375
274.972198	86611.476562
292.983185	39943.0
307.032013	49548.019531
405.010895	57255.628906
420.298401	23666.880859
580.102173	24222.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120885
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine diphosphate glucose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120885
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120885
SCANS=4882
53.386799	12572.339844
57.000198	13545.469727
69.033203	152214.40625
85.011703	12991.660156
97.028099	6154119.0
98.983803	30493.070312
113.034203	201538.40625
115.038002	16263.509766
132.719803	12766.25
155.007507	16670.349609
176.994598	92797.84375
178.949905	16590.439453
209.054794	32646.099609
227.065704	48963.21875
274.972198	47092.558594
292.981812	20601.650391
307.031403	25505.039062
386.951691	13360.259766
405.010712	43776.609375
489.083191	14538.400391
539.56488	16446.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120887
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine diphosphate glucose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120887
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120887
SCANS=4883
173.496506	5786.490234
176.994705	11116.05957
209.055801	7763.790039
227.065796	8684.110352
274.971893	79251.453125
289.020599	6111.930176
292.982605	39900.25
307.033203	116146.796875
332.729095	4131.160156
357.464691	3758.76001
402.751495	4985.709961
402.803406	4962.589844
405.010101	4910425.0
406.014191	16975.609375
407.289093	4568.140137
422.037109	111586.703125
533.85968	4825.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120889
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine diphosphate glucose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120889
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120889
SCANS=4884
169.988693	10131.830078
172.195206	8351.540039
173.517593	22098.859375
176.996201	13899.280273
177.764603	10709.799805
209.056793	14912.219727
227.068207	22015.689453
239.964905	9559.509766
274.971893	104704.796875
289.021912	14677.80957
292.981812	45346.519531
295.605896	10809.099609
307.03299	184220.0
342.286804	11196.549805
380.368103	10789.570312
402.800812	14447.040039
405.009705	16819110.0
406.014404	50336.460938
407.291992	17705.939453
422.036591	510000.1875
567.062622	1867733.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120890
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine diphosphate glucose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120890
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120890
SCANS=4885
160.978699	22570.539062
168.801804	22329.410156
170.599106	28739.539062
188.253098	22279.080078
274.971313	58845.488281
307.032806	114451.296875
405.009491	11776060.0
406.014709	43440.238281
422.036194	375382.6875
433.913391	27758.460938
567.062317	1521587.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120892
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine diphosphate glucose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120892
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120892
SCANS=4886
161.75	12499.549805
163.523605	11347.120117
239.154495	12699.360352
293.054504	13652.639648
307.03479	29307.849609
365.737488	13862.389648
405.010712	3484030.0
406.01059	14118.219727
422.037201	114600.703125
485.938293	16468.359375
567.064575	427664.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120894
PEPMASS=584.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine diphosphate glucose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120894
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120894
SCANS=4887
339.149506	4475.049805
345.552887	4391.430176
405.01001	719338.375
422.0354	18997.919922
439.045685	4622.410156
567.063293	93947.453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120896
PEPMASS=405.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=uridine 5?-diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120896
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120896
SCANS=4888
50.7616	33890.359375
59.8769	31891.980469
61.1409	36264.960938
69.033203	499299.59375
69.037804	70122.046875
77.795998	34935.339844
78.305199	33207.671875
97.028099	16797190.0
97.035896	1542267.0
97.039299	620936.125
98.0317	90515.320312
98.983803	136750.59375
113.034203	813457.625
115.039299	74956.59375
115.333199	37386.449219
154.809097	37763.410156
155.045593	39768.691406
173.474594	152133.09375
176.994598	385467.0
178.950699	156066.296875
209.056	151944.09375
227.066605	392424.6875
274.9729	129728.0
307.032898	106230.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120898
PEPMASS=405.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=uridine 5?-diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120898
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120898
SCANS=4889
69.033203	341520.09375
69.037804	60425.050781
84.250099	32861.640625
88.850502	38153.488281
96.007896	48412.089844
97.020203	329233.09375
97.028099	10785900.0
97.035896	1010271.0
97.039299	397149.1875
98.031601	59057.46875
98.984299	56579.261719
113.034103	548287.8125
122.071701	34353.929688
138.863693	28287.970703
162.451706	35067.78125
167.046295	50432.390625
173.476105	204188.0
176.994507	223828.0
178.950699	78323.460938
209.055405	122282.0
227.066498	277126.8125
256.4198	31711.720703
264.294189	32580.339844
274.971588	93803.242188
307.034393	55722.929688
323.977295	30806.089844
410.520294	32232.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120899
PEPMASS=405.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=uridine 5?-diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120899
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120899
SCANS=4890
53.0023	8014.720215
62.255798	7945.720215
69.033203	64948.859375
70.028801	8669.94043
79.152802	9119.519531
83.213997	8097.0
97.028198	2502137.0
97.036003	227385.5
97.039398	88305.4375
98.984299	18948.029297
101.184097	7536.939941
113.034302	115609.796875
115.039398	10594.169922
122.070999	64329.769531
152.934402	7994.819824
173.495804	18691.150391
176.994797	43561.109375
178.951904	17755.919922
203.946594	7709.640137
209.056198	24130.039062
221.999802	8860.25
227.066406	54539.878906
274.973511	18824.689453
307.034485	13480.179688
415.900208	10603.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120901
PEPMASS=405.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=uridine 5?-diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120901
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120901
SCANS=4891
55.017799	4302.399902
56.865898	4454.200195
69.033203	90455.789062
79.164902	3484.459961
92.177498	3399.139893
97.028099	1990727.0
98.983803	17159.980469
113.034203	86017.046875
115.038696	5398.27002
120.777397	3741.75
137.549606	3848.280029
145.335007	3362.060059
176.994598	17934.470703
178.950607	12445.339844
209.054993	4530.220215
227.066299	14638.75
229.182297	3313.540039
232.335999	3689.860107
301.880188	3866.48999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120903
PEPMASS=405.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=uridine 5?-diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120903
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120903
SCANS=4892
55.0177	6362.529785
56.011101	3424.52002
58.389599	3486.709961
67.521004	3698.080078
69.033203	89795.8125
70.028603	5367.430176
71.407501	4858.759766
97.028099	2092837.0
98.983902	16110.759766
113.034203	93446.132812
115.0383	11129.120117
148.0383	4576.140137
167.044693	4304.240234
176.994507	23995.070312
178.949997	11143.5
219.941605	4596.120117
227.066299	11014.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120905
PEPMASS=405.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=uridine 5?-diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120905
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120905
SCANS=4893
52.544701	3862.719971
59.8946	4704.759766
69.033203	67923.523438
70.875603	3620.070068
78.7369	4207.509766
97.028099	1722685.0
98.983704	13696.530273
102.107597	4080.679932
113.034203	74969.789062
115.0383	3717.0
115.553802	3598.320068
130.912796	3928.73999
137.100296	4543.029785
176.994293	18761.849609
178.950195	8825.019531
209.054794	5354.080078
227.066803	14786.889648
298.318512	3834.469971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120907
PEPMASS=405.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=uridine 5?-diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120907
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120907
SCANS=4894
50.316502	3799.820068
63.023102	4084.439941
69.033096	37934.328125
70.028702	4138.370117
82.155701	3629.159912
97.028	1183741.0
97.112701	4805.470215
98.983704	7608.910156
113.034203	50076.929688
117.170898	4100.490234
147.079697	5222.080078
176.994797	12042.5
178.950302	6966.740234
227.065399	8849.19043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120909
PEPMASS=405.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=uridine 5?-diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120909
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120909
SCANS=4895
57.030102	3098.909912
59.0056	3514.23999
68.629204	3174.580078
69.033203	27886.849609
80.4422	3618.840088
81.624901	3747.530029
97.028099	680655.375
113.034302	31836.339844
115.525101	3477.060059
128.029007	3492.459961
153.731003	3497.719971
159.456604	3651.929932
173.513397	5016.879883
176.994598	9942.709961
262.667603	3907.139893
313.264496	3789.550049
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120911
PEPMASS=405.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=uridine 5?-diphosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120911
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120911
SCANS=4896
108.586304	2246.389893
115.352501	2406.649902
158.337006	2852.590088
171.149506	3611.879883
176.994598	61095.160156
188.036697	3142.22998
199.135803	3877.320068
209.055603	41574.390625
212.300995	4084.399902
227.066193	38157.949219
231.936096	3687.780029
274.97171	385782.6875
289.022186	42257.691406
292.9823	132620.09375
307.032898	465660.5
308.912598	3756.060059
360.559906	3724.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120913
PEPMASS=405.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=uridine 5?-diphosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120913
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120913
SCANS=4897
116.945503	2568.189941
161.031403	2672.76001
173.516602	4031.219971
176.994705	76356.726562
185.326996	3429.659912
186.926193	3080.409912
191.045898	3726.659912
209.055801	55747.96875
219.753494	3849.530029
227.066101	43569.070312
274.971802	483565.40625
289.022308	55347.800781
292.982513	160435.90625
307.032898	561117.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120915
PEPMASS=405.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=uridine 5?-diphosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120915
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120915
SCANS=4898
106.318001	3245.449951
145.478897	4342.620117
173.4991	7741.200195
176.994705	38896.878906
209.055801	27204.349609
227.066193	22816.220703
266.365906	4938.549805
274.972107	269396.59375
289.022491	27274.199219
292.982788	81254.773438
307.033508	287380.6875
415.088409	6075.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120916
PEPMASS=405.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=uridine 5?-diphosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120916
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120916
SCANS=4899
123.597603	2732.429932
146.139496	2781.030029
152.494598	3146.01001
176.994904	6091.109863
209.056396	3790.580078
227.066498	6285.410156
274.971985	66298.046875
289.0224	8646.990234
292.982513	26314.310547
307.03299	71481.242188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120918
PEPMASS=310.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylneuraminic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120918
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120918
SCANS=4900
108.472099	7841.560059
173.475006	10350.910156
186.815002	7771.319824
203.187897	8995.580078
233.596893	8411.769531
274.092499	782043.125
275.095703	14391.700195
292.10321	1164409.0
293.105896	19035.240234
294.454102	8604.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120920
PEPMASS=310.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylneuraminic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120920
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120920
SCANS=4901
53.038399	22466.269531
55.017601	76223.648438
56.049198	41602.480469
57.033298	24513.630859
60.044102	250143.296875
60.782902	11573.660156
61.028198	39593.210938
65.0382	34730.109375
67.053802	75462.796875
68.049103	136094.796875
68.996696	13109.759766
69.033096	52170.441406
70.064903	20291.169922
73.028	37232.75
79.053703	47370.800781
80.049103	65408.730469
81.033096	77081.546875
82.028297	15472.209961
82.064697	55763.738281
82.280296	10635.790039
83.012802	9997.879883
83.048798	14746.69043
84.043999	164596.796875
85.028099	61250.539062
92.049202	24535.019531
93.032997	18241.320312
94.028503	57173.699219
94.064598	57313.429688
95.012398	23551.439453
95.043503	9735.049805
95.048698	122946.703125
96.039001	10060.629883
96.0439	118404.796875
97.028	52778.039062
98.059601	74320.023438
98.351402	10737.169922
99.738701	10291.459961
100.038902	23867.029297
103.038597	71063.921875
103.045601	14757.389648
104.049301	17191.300781
105.033203	31906.900391
106.064796	64625.058594
107.048698	34046.871094
108.043999	82499.570312
109.028198	59380.089844
110.023399	12162.139648
110.059601	104703.601562
111.0438	12882.990234
112.038902	168611.40625
112.075996	18097.75
120.0439	101314.0
121.028099	1018461.0
122.0597	97297.710938
123.043701	121262.796875
124.039001	73284.757812
124.075401	30226.060547
125.022797	70607.546875
126.054703	80356.40625
126.769997	10504.400391
127.039001	14705.830078
128.033905	42265.769531
130.049606	122529.398438
132.044098	70901.773438
133.027695	22518.050781
134.059692	41335.859375
135.043793	16179.709961
136.038895	120646.5
137.022598	25917.380859
138.054596	85916.320312
139.038498	25395.240234
140.033707	33625.398438
140.070602	26507.75
142.0495	18699.119141
148.038406	28456.210938
150.054596	129137.796875
151.038696	198887.0
152.070602	33370.949219
154.049805	110728.203125
155.0336	32837.820312
156.066193	14991.009766
166.049698	60974.378906
167.0336	357365.8125
168.065598	41462.738281
169.048203	16145.629883
170.043793	18342.25
170.080307	16868.310547
172.060196	97249.632812
173.498993	16030.209961
178.0495	90131.859375
179.033707	136126.0
182.044495	34882.660156
184.059692	34870.199219
185.043396	15946.040039
186.076599	21677.970703
196.060196	93273.40625
197.044601	233881.59375
214.070602	65698.601562
215.055206	49171.011719
232.081604	52937.398438
250.090805	23270.199219
256.082611	31516.789062
274.092499	154990.796875
292.103485	35325.050781
297.23819	11585.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120922
PEPMASS=310.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylneuraminic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120922
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120922
SCANS=4902
53.038502	14933.389648
55.017601	74188.289062
55.054199	14003.519531
56.049198	42544.121094
57.033199	22614.609375
60.044102	256449.90625
61.010799	12266.299805
61.028198	44800.320312
65.0383	52776.539062
65.856598	11997.69043
67.054001	76132.898438
68.0457	14075.30957
68.049103	161429.796875
69.032997	52628.210938
70.064796	15814.299805
72.125702	12508.429688
73.028099	37167.75
74.913696	10491.69043
79.016899	12566.419922
79.053902	45920.550781
80.049004	75083.773438
81.033096	97438.070312
82.028397	22238.759766
82.064796	67396.242188
83.0485	20417.509766
84.039101	17672.820312
84.043999	238333.796875
85.027901	63546.160156
92.049301	22080.900391
93.033302	22425.679688
94.028297	53254.371094
94.064697	72027.59375
95.012901	17438.210938
95.048698	135381.296875
96.0439	118508.796875
96.0802	17211.0
97.028	66626.476562
98.059601	69738.726562
100.039101	23713.759766
103.038597	68596.4375
104.048599	21049.359375
105.033096	19609.519531
106.064697	49341.820312
107.048897	35792.53125
108.043999	88687.601562
109.028	52709.648438
110.0597	107681.398438
111.043297	20764.119141
112.038902	171803.0
120.0439	116699.5
121.028	1041142.0
122.059601	112238.703125
123.043701	132215.703125
124.039001	94350.28125
124.075302	37726.308594
125.022903	74208.703125
126.054604	82999.320312
128.034302	34568.589844
130.049606	88278.40625
132.0439	65317.0
133.028	24490.289062
134.059692	46944.109375
135.043594	18154.089844
136.038803	130968.796875
137.023193	20965.279297
138.054794	85232.148438
139.038605	33918.929688
140.034302	24830.730469
140.070694	23654.269531
141.054901	13909.879883
142.048798	30701.800781
144.065399	14470.169922
148.039001	29861.689453
149.022003	12814.740234
150.054398	117311.796875
151.026596	17473.75
151.038605	204591.0
152.070297	38413.589844
154.049606	105277.296875
155.033997	26207.689453
156.064804	17957.279297
160.0392	22914.410156
166.049698	68204.65625
167.033493	375209.5
168.065094	48212.199219
172.059906	106556.703125
173.496704	24787.820312
178.049606	78050.25
179.033401	150184.203125
182.044693	26560.689453
184.060501	33113.910156
186.075897	30848.259766
196.060394	95009.523438
197.044205	229569.09375
214.071106	52400.011719
215.054092	37189.058594
232.081696	52314.550781
238.070801	18345.800781
250.7379	14237.820312
256.081909	26254.519531
274.09201	189100.40625
292.100708	28690.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120924
PEPMASS=310.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylneuraminic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120924
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120924
SCANS=4903
53.0383	22196.810547
55.0177	50738.941406
56.049301	51444.238281
57.033298	34332.429688
60.044102	245190.296875
61.028198	48200.5
65.038399	44205.558594
67.053902	84086.226562
68.049202	115435.398438
69.033096	51584.128906
70.064796	21593.230469
73.028	36814.160156
79.053703	52347.410156
80.049004	53666.160156
81.033096	82147.320312
82.028503	22900.400391
82.064697	63448.179688
84.043999	180997.296875
85.028099	79159.992188
92.0494	18619.789062
93.033401	22223.5
94.028397	49621.828125
94.064697	63997.730469
94.070702	12968.820312
95.012604	24623.550781
95.048698	142604.5
96.0439	116820.898438
97.027901	68833.703125
98.0597	79395.703125
100.038803	38596.109375
101.023697	14943.25
103.038696	67263.507812
104.0494	21454.259766
105.032898	22266.529297
106.064697	50958.761719
107.049004	39036.5
108.044098	90564.453125
109.028099	50298.859375
110.059601	102007.898438
112.038902	174300.59375
113.024101	16448.949219
114.054604	19665.960938
117.814201	12558.290039
120.044098	96607.28125
121.028099	967959.8125
122.059601	98948.078125
123.043701	128771.296875
123.530403	12641.410156
124.039001	74044.539062
124.075203	35374.011719
125.023003	73731.648438
126.054703	88242.859375
128.033707	21225.320312
130.049606	108097.5
132.044006	53680.429688
133.028305	24301.800781
134.059601	36993.628906
134.075607	10856.830078
135.043594	16696.960938
136.039093	94338.132812
138.054703	64233.691406
139.038498	29161.230469
140.034302	20285.660156
140.070206	22576.519531
142.049301	36908.941406
148.039307	28330.189453
150.054703	113581.101562
151.038696	167982.796875
151.835098	12518.919922
152.070496	28796.970703
154.049606	86525.023438
155.033798	31261.130859
156.067001	14245.75
166.049805	60424.621094
167.033707	319570.59375
168.064896	39015.96875
170.081207	14825.889648
172.059998	85997.976562
178.049606	48601.921875
179.033493	123665.5
182.044693	21792.339844
184.060593	35270.53125
186.075806	18986.810547
196.060196	82888.203125
197.044205	161950.59375
214.071106	54544.191406
215.054901	43962.53125
232.081207	58210.121094
256.08139	31527.609375
274.092407	141636.296875
292.101196	27466.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120926
PEPMASS=310.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylneuraminic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120926
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120926
SCANS=4904
53.038399	22186.230469
55.0177	55547.230469
56.0494	41096.179688
57.033298	17890.039062
60.0415	13013.400391
60.044201	213993.5
61.028198	35671.320312
65.038399	43633.96875
67.054001	60967.03125
68.045898	10270.769531
68.049202	117442.101562
69.033203	44781.960938
70.064903	22262.740234
73.028702	21209.640625
79.054001	45609.28125
80.049103	56882.878906
81.033203	80331.257812
82.028503	16446.019531
82.064796	49932.878906
83.012497	12406.719727
83.048798	15664.780273
84.044197	156612.0
85.028099	55981.320312
92.049301	19744.960938
93.033501	22416.019531
94.028397	39293.808594
94.064903	55968.109375
95.048798	102507.0
96.043999	107451.203125
97.028198	69847.65625
98.0597	69506.507812
100.038902	28976.390625
103.038597	65112.070312
104.049599	19011.800781
105.032898	18274.75
105.045403	13431.200195
105.180298	11255.150391
106.064697	50258.96875
107.049103	27428.019531
108.044098	67286.882812
109.028	58715.0
110.0597	79890.757812
111.0439	14749.040039
112.039001	131101.703125
114.055099	13913.799805
115.682198	13122.589844
120.044296	91291.226562
121.028198	842750.1875
122.059898	104439.601562
123.0438	115360.101562
124.039101	73724.546875
124.075401	27725.630859
125.023201	52512.921875
126.054703	83138.257812
128.033997	35827.109375
130.0495	95533.546875
130.079803	12900.870117
130.090103	12095.490234
132.044296	61843.570312
133.027893	15314.110352
134.059692	45701.339844
136.039093	90531.5625
137.022598	18189.169922
138.054703	75310.203125
139.038696	24438.640625
140.033493	24472.759766
140.069901	15897.780273
142.050003	23961.890625
144.065903	13069.709961
150.054703	103049.796875
151.038696	153912.296875
152.070694	37467.871094
154.0495	78078.773438
155.034103	15133.519531
166.050095	47351.480469
167.033798	313500.90625
168.065399	29770.460938
172.060303	64776.0
178.049896	68180.5625
179.0336	109855.898438
182.044998	23654.210938
184.060303	31015.070312
185.044403	20243.169922
186.075394	15001.480469
192.043594	12469.019531
196.060593	81218.726562
197.044403	170347.296875
214.070801	41651.488281
215.054001	39645.5
217.110901	13703.360352
232.081604	42930.660156
250.092804	17416.060547
256.081299	34217.738281
263.603607	10962.639648
274.092285	121280.601562
292.103912	24077.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120927
PEPMASS=310.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylneuraminic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120927
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120927
SCANS=4905
53.038502	13861.80957
55.017601	38134.25
56.0494	33632.980469
57.033298	29565.980469
60.041302	11897.110352
60.044102	179757.296875
61.028099	27673.460938
65.038597	23023.25
67.0541	53836.261719
68.049202	103865.0
69.033302	45443.910156
73.028099	28319.269531
79.053902	40409.21875
80.049301	44393.53125
81.033203	46971.289062
82.064796	42427.980469
83.049004	16293.379883
84.044197	114686.203125
85.028	35046.289062
85.033699	10346.129883
92.0495	18724.990234
93.033401	16105.110352
94.028397	25604.779297
94.064903	45654.449219
95.012703	13238.990234
95.048798	79253.34375
96.044098	79427.476562
97.028099	31761.660156
98.059799	60211.050781
99.007301	9155.929688
100.038902	9771.490234
103.038696	57927.871094
104.049698	15824.129883
106.064903	26057.199219
107.049202	25991.580078
108.044098	53154.460938
109.028099	41101.941406
110.059799	77134.046875
112.039001	111444.703125
114.055199	10497.69043
120.044197	68677.960938
121.028198	699954.6875
122.0597	62177.699219
123.0439	89719.65625
124.039001	61251.851562
124.075401	20509.910156
125.023102	58483.261719
126.054703	46462.210938
128.034195	23370.789062
130.049698	58252.308594
132.044495	44540.878906
133.028397	19296.580078
134.060104	30949.839844
136.039001	65805.890625
137.023193	22858.939453
138.054703	57865.441406
139.038895	26988.25
140.0336	17054.080078
140.070496	16739.460938
142.049103	16287.990234
148.0392	10910.959961
150.054794	80826.3125
151.038895	123123.898438
152.069901	23171.509766
154.049896	70945.109375
155.0336	17279.009766
156.066406	13753.019531
166.0495	38170.230469
167.033707	229802.296875
168.065506	35314.53125
170.080399	12164.830078
172.060104	65774.3125
178.049698	43063.320312
179.033493	97464.09375
181.248093	9186.099609
182.0448	20862.039062
184.060303	18462.0
185.046005	17562.720703
186.075302	17272.380859
196.060394	58557.050781
197.044601	133994.09375
214.071106	48845.191406
215.055206	41796.429688
232.080704	32344.710938
238.069702	12705.030273
256.082397	17652.769531
274.092407	103280.101562
292.103912	16932.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120929
PEPMASS=310.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylneuraminic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120929
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120929
SCANS=4906
121.748001	8142.049805
154.049393	8365.929688
156.589798	10092.209961
170.081406	9328.5
228.840805	8946.349609
232.081696	14770.889648
250.091599	31864.75
256.081299	10697.910156
274.092407	2967686.0
275.095398	16010.44043
292.102905	4398554.0
293.1073	14994.549805
294.235199	8736.669922
318.632599	8606.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120931
PEPMASS=310.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylneuraminic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120931
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120931
SCANS=4907
94.938103	11749.150391
138.797195	11324.990234
170.079697	16690.140625
173.495804	14831.490234
241.9552	13212.540039
250.092407	32939.949219
252.447403	14209.030273
274.092499	2644044.0
275.096191	17913.849609
291.433685	12465.580078
292.102997	3968065.0
293.106598	13402.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120933
PEPMASS=310.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylneuraminic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120933
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120933
SCANS=4908
80.365799	10088.169922
88.575996	9050.730469
111.112099	10965.360352
250.092896	16856.75
274.092712	1809007.0
292.10321	2841083.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120934
PEPMASS=310.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylneuraminic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120934
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120934
SCANS=4909
116.160301	6857.359863
130.200806	5959.680176
146.4776	6937.910156
172.242203	8472.379883
173.517197	13136.19043
186.081894	7520.620117
221.409805	7315.0
250.092102	18672.710938
274.09259	1509594.0
275.093811	9572.040039
292.10321	2300942.0
293.107513	8739.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120936
PEPMASS=310.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylneuraminic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120936
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120936
SCANS=4910
91.050797	4973.810059
118.2817	5924.410156
144.179703	5927.720215
195.252594	5834.569824
250.091904	18300.199219
271.764709	5739.799805
274.092407	1412746.0
292.102905	2143581.0
293.105591	10872.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120938
PEPMASS=325.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120938
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120938
SCANS=4911
97.028099	168962.90625
97.036003	21851.560547
98.031998	2141.379883
103.490303	2166.070068
111.736504	2256.050049
119.734901	2622.919922
125.0112	2492.76001
158.059006	2778.73999
180.047897	3079.649902
195.005402	16540.710938
195.676697	3222.189941
209.056595	3721.129883
213.0159	124662.898438
227.066406	19790.009766
274.916809	13064.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120939
PEPMASS=325.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine-5'-phosphoric acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120939
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120939
SCANS=4912
54.2491	3565.340088
55.0177	10982.009766
59.9515	3801.669922
60.377201	3420.580078
65.132599	4486.240234
65.185402	3606.949951
69.033096	123090.703125
70.028297	16526.5
78.449898	3870.080078
81.331497	3564.27002
87.580101	3346.280029
92.765404	3482.840088
93.07	3563.959961
96.007797	13083.660156
97.028	2326530.0
98.031097	5078.72998
98.983597	9755.129883
113.034103	173026.796875
115.038597	5601.399902
167.045593	4962.189941
227.065994	5837.390137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120941
PEPMASS=325.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine-5'-phosphoric acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120941
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120941
SCANS=4913
54.4226	4572.290039
55.017899	8522.019531
61.859699	4176.629883
68.7267	4099.290039
69.033096	118868.0
70.028397	12973.129883
72.584099	3971.570068
83.4254	4436.040039
96.007797	9505.44043
97.028099	2421704.0
98.031601	5006.5
98.983803	13258.780273
112.476601	4850.779785
113.034103	169436.0
191.760803	4401.850098
194.412201	5347.720215
227.066299	9193.620117
260.547302	4643.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120943
PEPMASS=325.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine-5'-phosphoric acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120943
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120943
SCANS=4914
55.0177	12730.980469
69.033203	90176.070312
70.028297	15426.19043
75.9105	7074.319824
90.192001	7912.0
96.007896	14666.879883
97.028099	2472078.0
113.034302	189433.09375
113.042099	12164.889648
115.039001	9938.44043
193.982193	6860.629883
206.512497	8881.44043
227.067795	9636.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120945
PEPMASS=325.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine-5'-phosphoric acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120945
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120945
SCANS=4915
55.017799	8075.330078
65.514297	5330.419922
69.033203	77476.109375
70.028503	11647.740234
89.085197	5818.740234
96.008102	6505.950195
96.527702	4820.890137
97.028198	1808789.0
98.9841	10300.070312
109.491798	6040.72998
113.034302	120704.398438
173.490799	6155.549805
259.233307	5835.629883
274.458496	5168.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120947
PEPMASS=325.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine-5'-phosphoric acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120947
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120947
SCANS=4916
55.017601	5111.209961
65.0923	5411.0
69.033203	69879.953125
70.028397	9964.509766
90.156502	5179.709961
97.028099	1395760.0
97.387199	5021.700195
113.034302	104267.601562
118.459999	5040.120117
218.691895	6168.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120948
PEPMASS=325.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120948
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120948
SCANS=4917
94.413498	2387.899902
97.027901	644792.5
101.987801	2501.51001
109.293602	3208.100098
113.033699	4655.779785
129.647598	3640.72998
132.640503	3582.310059
135.591904	3055.939941
139.751694	3670.820068
149.209702	3671.469971
195.005402	44661.03125
209.056198	6915.149902
213.0159	319791.8125
227.066406	60558.488281
228.498795	4377.359863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120950
PEPMASS=325.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120950
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120950
SCANS=4918
97.027901	410859.40625
106.944603	3019.0
113.034698	4333.419922
126.358002	3719.409912
169.215103	4719.459961
184.7267	4455.930176
195.005402	22720.009766
211.928207	4945.700195
213.015793	180325.796875
227.066605	31124.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120952
PEPMASS=325.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120952
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120952
SCANS=4919
97.028099	195145.296875
107.705597	2829.48999
134.923004	2814.370117
161.390793	2952.51001
189.203796	2998.879883
195.005493	12088.580078
195.082306	3451.929932
213.016098	90677.429688
227.066406	16050.259766
315.859589	3699.23999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120954
PEPMASS=325.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120954
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120954
SCANS=4920
85.788597	1752.060059
89.703697	1798.180054
97.028099	105707.0
104.121498	2863.75
143.843796	3022.01001
161.011703	2998.23999
195.005997	8028.339844
213.016098	47883.589844
227.066101	6947.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120956
PEPMASS=325.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120956
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120956
SCANS=4921
94.413498	2387.899902
97.027901	644792.5
101.987801	2501.51001
109.293602	3208.100098
113.033699	4655.779785
129.647598	3640.72998
132.640503	3582.310059
135.591904	3055.939941
139.751694	3670.820068
149.209702	3671.469971
195.005402	44661.03125
209.056198	6915.149902
213.0159	319791.8125
227.066406	60558.488281
228.498795	4377.359863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120957
PEPMASS=325.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120957
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120957
SCANS=4922
97.027901	410859.40625
106.944603	3019.0
113.034698	4333.419922
126.358002	3719.409912
169.215103	4719.459961
184.7267	4455.930176
195.005402	22720.009766
211.928207	4945.700195
213.015793	180325.796875
227.066605	31124.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120959
PEPMASS=325.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120959
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120959
SCANS=4923
97.028099	195145.296875
107.705597	2829.48999
134.923004	2814.370117
161.390793	2952.51001
189.203796	2998.879883
195.005493	12088.580078
195.082306	3451.929932
213.016098	90677.429688
227.066406	16050.259766
315.859589	3699.23999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120960
PEPMASS=325.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120960
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120960
SCANS=4924
85.788597	1752.060059
89.703697	1798.180054
97.028099	105707.0
104.121498	2863.75
143.843796	3022.01001
161.011703	2998.23999
195.005997	8028.339844
213.016098	47883.589844
227.066101	6947.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120962
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120962
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120962
SCANS=4925
51.023201	16161.05957
53.0023	10088.120117
53.038399	43734.390625
54.033798	13605.790039
55.0541	23043.390625
55.056702	9604.969727
55.3634	6620.790039
56.5247	6315.959961
60.938099	6801.02002
65.038399	103624.898438
65.4496	6559.040039
66.046204	25437.800781
67.041397	32167.189453
67.054298	14070.650391
68.0495	15697.799805
73.832298	5684.850098
75.555	7125.430176
77.038498	41487.539062
78.033798	17787.679688
79.054001	431150.3125
79.0597	48001.820312
79.062698	19331.650391
79.7342	7880.330078
80.049202	171860.0
81.033302	11471.290039
81.057098	209260.09375
81.063103	21254.550781
81.069702	11606.679688
82.064796	38311.160156
83.049103	11024.120117
91.042	12508.44043
91.054398	15717.320312
92.0495	14659.009766
93.057404	14717.160156
94.064796	155757.796875
95.048897	467361.40625
95.056396	42432.378906
95.072701	31810.970703
96.043999	48463.0
96.080498	170606.5
96.088097	17974.240234
97.007599	13312.139648
97.064499	24984.519531
99.003403	10244.150391
104.049698	11127.94043
105.044403	296851.5
105.053101	19366.019531
105.057297	15475.929688
106.064796	783313.375
106.073898	62005.980469
106.077599	24528.369141
107.048798	15017.25
107.072502	23883.890625
108.044197	21760.419922
109.052597	12445.25
113.019302	8100.450195
122.060097	34610.101562
123.067596	143994.09375
123.078598	9496.209961
124.075401	585339.6875
124.0867	35013.339844
126.055099	8502.19043
133.076706	7243.509766
134.059906	6071501.0
134.072403	339502.90625
134.077606	200106.296875
135.067795	11685.639648
137.046997	49141.589844
140.949295	11646.700195
150.055801	15182.839844
151.086502	733594.875
151.101593	34378.710938
151.107407	22192.599609
152.070404	7299010.0
152.085693	324466.3125
152.091797	232015.59375
162.334198	8340.879883
168.065903	20922.189453
169.097107	911998.375
169.114502	39808.859375
169.121796	28578.740234
173.494507	11098.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120964
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120964
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120964
SCANS=4926
51.023201	20684.720703
52.031101	8494.620117
53.038399	39843.929688
54.033901	9965.849609
55.054199	28864.919922
65.038399	118504.796875
65.052902	8405.820312
66.046303	25866.460938
67.041397	30677.730469
67.054398	16088.820312
69.069603	9976.230469
76.002998	9238.30957
77.038399	43168.308594
78.033997	8629.049805
79.054001	427118.59375
79.059898	52368.328125
80.049202	156133.59375
80.055199	17876.220703
81.033401	17159.720703
81.038597	7239.580078
81.057098	225873.296875
81.063202	25304.220703
81.069801	11429.009766
82.064796	29186.800781
82.07	16077.299805
84.959602	7614.589844
91.042	18222.150391
91.054398	11899.389648
93.057602	18516.359375
94.064903	141242.90625
94.072098	10578.030273
95.048897	472002.6875
95.056503	42801.980469
95.072601	31649.220703
95.078796	11210.830078
95.097	8692.620117
96.044296	50679.441406
96.080597	186613.203125
96.088097	18175.859375
97.0653	16600.759766
105.044502	268465.59375
105.057503	19518.349609
106.064903	716764.875
106.073898	57298.761719
107.049202	18439.089844
107.072899	11870.980469
108.044601	24868.880859
109.052299	16415.939453
122.0597	38566.308594
123.067703	151160.203125
124.0755	596799.6875
134.059906	6221866.0
134.072495	356726.8125
134.077698	204339.09375
137.047104	52111.75
140.948593	9530.139648
150.055603	14883.410156
151.039398	23546.269531
151.086594	531712.0
151.101196	22175.830078
152.070496	7300920.0
152.0858	336004.90625
152.091904	237357.59375
168.067001	19588.919922
169.097107	904392.6875
169.114594	37490.03125
169.122101	28772.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120966
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120966
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120966
SCANS=4927
50.442101	22776.099609
53.038601	33941.628906
65.038399	90300.039062
66.0467	24367.859375
67.054298	27418.289062
68.049599	21523.699219
77.0383	22980.550781
79.053902	397385.90625
80.049202	176252.40625
81.056999	255647.796875
82.065002	24384.279297
91.054398	26645.160156
92.824898	23387.259766
93.603104	19362.470703
94.064796	169968.0
95.048798	435915.40625
95.0728	21240.089844
96.044601	36371.039062
96.080399	175692.40625
97.064796	32548.060547
104.491898	25237.259766
105.044403	258134.203125
105.057098	32529.460938
106.064796	659216.375
109.052002	26774.519531
110.906998	21527.410156
122.060699	45288.910156
123.067398	145765.203125
124.075401	590877.125
134.059692	6565034.0
134.078003	165978.296875
137.047302	43848.320312
151.086304	429087.90625
152.070404	7144780.0
169.097107	941333.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120968
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120968
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120968
SCANS=4928
53.038502	33347.460938
54.033798	17858.320312
65.0383	66345.679688
79.053902	239592.703125
79.059502	31240.529297
80.049202	100926.898438
81.0569	119643.898438
94.064796	70005.8125
95.048798	264453.6875
95.056198	20255.300781
96.080299	79504.796875
99.002998	19397.869141
105.044296	169633.59375
106.064796	348522.09375
106.073402	21179.910156
113.018898	20086.929688
122.059601	27490.130859
123.067497	83477.96875
123.076302	19358.080078
124.075302	315175.90625
134.059799	3588764.0
134.072296	202609.296875
134.077606	118955.296875
137.047501	17226.630859
151.039001	29105.880859
151.086395	192224.703125
152.070297	4016958.0
152.085495	176508.09375
152.091705	133245.703125
169.096893	457187.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120970
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120970
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120970
SCANS=4929
53.0387	20765.949219
54.663799	9553.580078
55.4533	9893.269531
55.913101	11228.269531
65.0383	35366.691406
67.054199	13316.740234
76.727097	11715.490234
79.053902	99811.40625
80.049004	30483.669922
81.056999	58050.441406
87.1045	10533.719727
94.064796	34932.878906
95.048798	112390.398438
96.044403	13281.860352
96.080399	50505.210938
97.007202	16571.109375
99.002998	18709.539062
105.044403	87128.46875
106.064796	149226.796875
106.073502	11577.5
107.085503	14433.400391
113.018898	18256.119141
123.067299	29555.449219
124.075302	138945.0
134.059799	1757296.0
134.072403	95597.523438
134.077698	53996.539062
137.048203	14844.030273
141.014603	13008.599609
151.039902	18041.060547
151.086502	75449.78125
152.070404	1934391.0
152.085602	84405.101562
152.091705	66279.992188
168.830093	10230.849609
169.097	254189.203125
207.256805	11418.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120971
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120971
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120971
SCANS=4930
63.8577	153758.796875
64.432404	186378.5
65.663399	156956.09375
72.093597	176242.0
151.086304	11361630.0
151.100906	427620.1875
152.070297	58741792.0
152.085602	2146915.0
152.091995	1757755.0
173.476196	187075.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120973
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120973
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120973
SCANS=4931
63.317001	93883.46875
71.103203	90264.039062
72.652802	107407.398438
81.801102	101809.703125
144.374207	107834.203125
144.466003	95437.476562
151.086395	2150979.0
152.070297	21476500.0
152.085693	792629.3125
152.091904	651738.3125
164.451294	90682.90625
173.476807	104317.601562
197.069595	97238.53125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120975
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120975
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120975
SCANS=4932
53.038399	81135.992188
55.147701	35729.910156
59.730202	35844.480469
62.122501	32340.0
64.380501	33130.730469
65.0383	215823.203125
66.045998	62663.351562
67.041397	73244.953125
68.049103	36770.710938
69.069901	32355.5
70.521301	36956.960938
75.093399	39217.929688
77.0382	192564.703125
79.053802	984449.125
80.049103	405899.09375
81.0569	532409.125
82.064903	82975.023438
94.064796	301891.8125
95.048698	835217.875
95.072502	79741.203125
96.043999	96885.453125
96.080299	368452.8125
105.044403	471933.6875
106.064796	914665.375
113.918701	40734.628906
118.064796	90368.25
122.059402	44752.019531
123.067497	258942.5
124.075401	881364.5
125.589897	37147.859375
134.059692	10031040.0
151.086594	177624.09375
152.070404	7840365.0
169.097	372167.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120977
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120977
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120977
SCANS=4933
53.038601	81498.617188
55.0541	32198.669922
62.936901	30888.160156
65.038498	196341.796875
66.046204	67474.117188
67.041397	64974.050781
77.038399	161032.203125
79.054001	759072.125
80.049301	307014.6875
81.057098	496413.1875
82.064903	70253.71875
87.711899	32258.869141
94.064903	286653.6875
95.042397	51407.941406
95.048897	830246.3125
95.0728	52743.890625
96.044098	84172.078125
96.080597	317306.0
97.064697	52388.828125
98.518898	34913.988281
105.044601	391976.0
106.065002	820792.6875
107.048599	41707.050781
108.0448	53991.640625
118.065201	42717.378906
122.059799	72555.757812
123.067596	191616.0
124.0756	845755.0
131.652603	36729.589844
134.059906	9248239.0
134.279007	31889.039062
137.047104	66876.382812
151.086594	227705.40625
152.070404	9419751.0
169.097107	434329.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120979
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120979
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120979
SCANS=4934
53.002201	35316.570312
53.038399	90512.898438
55.054001	53024.308594
55.769199	36430.519531
65.0383	202510.59375
66.046204	71255.101562
67.041702	57922.191406
77.0382	179232.203125
77.6119	32270.830078
79.049301	41695.429688
79.053802	804452.875
80.049103	304577.59375
81.0569	443213.5
82.064903	54708.230469
94.064697	308538.5
94.6763	34799.960938
95.048698	791516.5
95.072601	50382.519531
96.044098	85116.132812
96.080299	355770.90625
97.104797	33413.28125
105.044403	469296.8125
106.064796	815582.8125
107.072502	50970.140625
122.059502	62762.359375
123.067497	247119.296875
124.075401	948047.625
134.059799	10017190.0
137.046799	45940.730469
151.086197	127424.601562
152.070297	9217912.0
169.096893	433096.8125
175.574493	33307.691406
184.296997	38224.558594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120980
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120980
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120980
SCANS=4935
53.002102	46383.878906
53.038399	66053.757812
55.054298	42343.011719
58.688599	31605.429688
65.0382	162378.5
66.046097	84630.59375
68.0495	34813.589844
77.0383	133268.59375
79.0494	38049.238281
79.053802	633345.6875
80.049202	252355.09375
81.0336	36351.980469
81.0569	457199.1875
82.065002	54100.148438
94.064697	249930.703125
95.048698	708673.125
95.072502	39248.871094
96.044098	104654.296875
96.080299	285904.40625
105.044403	393941.1875
106.057503	48362.648438
106.064796	743364.125
122.059601	43771.820312
123.067497	178406.90625
124.075401	732216.625
133.853302	56618.441406
134.059799	8911694.0
134.271606	39969.738281
137.046906	51709.761719
151.086197	156495.703125
152.070404	7131095.0
152.313599	32573.560547
164.965103	32621.769531
169.097	408437.59375
173.516495	36319.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120982
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120982
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120982
SCANS=4936
53.0019	32031.429688
53.038399	63075.359375
53.703701	22487.029297
54.033798	28337.580078
55.053799	46745.109375
63.668201	24844.769531
65.0382	263227.6875
66.045998	70979.382812
67.041199	84562.90625
67.054001	40179.078125
68.049004	33799.199219
77.038101	174083.5
78.033401	27257.289062
79.053703	849188.625
79.482597	23904.939453
80.044601	29289.300781
80.049004	386630.90625
81.051903	29885.839844
81.056801	550079.875
81.720901	25450.480469
81.823196	25177.179688
82.064697	79753.25
91.041199	56139.25
94.064598	298711.6875
95.048599	943201.1875
95.072502	86874.617188
96.0439	129142.703125
96.0802	326038.90625
97.064201	31919.439453
105.044197	470386.09375
106.064697	873438.875
107.072701	37614.449219
108.0439	64274.980469
109.051498	29534.089844
118.064201	29484.380859
121.943199	24969.490234
122.059601	46049.839844
123.067398	237042.40625
124.075302	732211.875
134.059601	8714617.0
137.046707	68977.882812
150.054993	44545.039062
151.086304	145123.703125
152.070206	8363958.0
159.571106	23521.660156
168.064606	25156.429688
169.096802	426170.1875
195.279999	25743.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120984
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120984
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120984
SCANS=4937
76.157402	3691.139893
79.517601	3781.409912
80.882698	4156.319824
96.943298	3259.77002
124.111702	21242.779297
124.120499	3855.159912
140.130402	5036.669922
151.058899	4002.610107
151.085999	11508.599609
152.070404	441390.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120986
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120986
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120986
SCANS=4938
124.111603	16116.459961
130.443207	3445.02002
140.130707	4852.649902
151.057999	3716.800049
151.086197	12078.639648
152.070404	479858.3125
152.568207	3668.429932
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120987
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120987
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120987
SCANS=4939
67.551003	3506.919922
90.745399	3944.040039
124.111801	21154.269531
126.127701	4042.22998
140.130798	4994.660156
150.639099	3363.98999
151.086502	11386.469727
152.070297	448026.1875
186.651794	3295.48999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120989
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120989
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120989
SCANS=4940
55.2229	4137.379883
69.9571	3712.469971
77.048698	3325.909912
79.143402	4323.779785
113.564903	4117.97998
124.111702	19582.130859
151.086395	8399.589844
152.070496	400664.3125
173.5009	4034.030029
176.896301	3532.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120991
PEPMASS=169.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=PYRIDOXAMINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120991
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120991
SCANS=4941
59.361198	3750.77002
80.824203	3475.48999
120.209099	3617.379883
124.111801	23681.390625
126.389503	3477.449951
140.130493	5667.450195
151.086197	8643.389648
152.070206	419839.59375
168.828903	4412.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120992
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carboxy-N,N,N-trimethylmethanaminium - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120992
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120992
SCANS=4942
53.4883	22198.160156
56.0494	51739.109375
57.542198	21602.300781
58.061401	344822.1875
58.064899	10106680.0
58.0686	1721757.0
58.0704	375871.40625
59.072701	4602035.0
59.0765	752878.5
59.0783	164458.703125
63.857601	21158.640625
67.341797	22179.570312
74.060097	28586.439453
102.055397	29191.380859
104.704201	24334.859375
117.9459	23812.330078
118.085899	20084840.0
118.096497	1343151.0
118.1008	653344.6875
186.669601	21363.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120994
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carboxy-N,N,N-trimethylmethanaminium - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120994
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120994
SCANS=4943
58.061401	338676.59375
58.064899	10452460.0
58.0686	1812803.0
58.0704	409238.40625
59.072701	4823971.0
59.0765	805794.625
59.0783	204115.703125
74.545197	35493.609375
96.8675	38803.078125
118.085899	22580690.0
118.096497	1522460.0
118.1008	752704.1875
163.279297	43132.238281
191.188599	45722.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120996
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carboxy-N,N,N-trimethylmethanaminium - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120996
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120996
SCANS=4944
51.252399	33939.640625
58.061401	237285.0
58.064899	6622486.0
58.0686	1127949.0
58.0704	258408.09375
59.072701	2853397.0
59.0765	473424.3125
59.0784	74644.117188
59.080399	39335.710938
71.520302	38947.511719
78.400101	38953.539062
118.085899	12617040.0
118.096497	835493.125
118.1008	415724.8125
182.772598	38236.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120998
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carboxy-N,N,N-trimethylmethanaminium - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120998
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120998
SCANS=4945
58.061401	105469.101562
58.064899	2820456.0
58.0686	471112.3125
58.070301	89665.59375
59.072701	1296370.0
59.0765	204197.90625
83.070702	25267.449219
118.085899	5668207.0
118.096497	364976.5
118.1007	181776.09375
151.681198	26618.619141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120999
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carboxy-N,N,N-trimethylmethanaminium - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120999
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006120999
SCANS=4946
57.595299	925785.625
58.064899	267710592.0
58.070099	7427908.0
59.072701	109887504.0
102.879204	813478.375
109.701302	786940.8125
118.085999	291760704.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121001
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carboxy-N,N,N-trimethylmethanaminium - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121001
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121001
SCANS=4947
56.0494	942755.1875
58.064899	268074800.0
59.072701	115796200.0
74.059799	1183557.0
89.124298	905866.625
113.268303	932850.375
118.085999	343299296.0
157.351105	1008035.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121003
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carboxy-N,N,N-trimethylmethanaminium - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121003
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121003
SCANS=4948
51.027401	689737.6875
56.0494	781995.875
58.064999	263891296.0
59.0728	115361504.0
59.076401	1024782.0
59.078098	2530306.0
84.152603	750674.0
93.019897	862382.625
105.027603	742944.625
118.086098	341217792.0
137.558395	758100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121005
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carboxy-N,N,N-trimethylmethanaminium - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121005
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121005
SCANS=4949
50.2127	917007.875
58.064999	256767808.0
59.0728	116029904.0
60.327	1015522.0
60.7132	1022206.0
69.491699	969077.625
79.179497	906544.1875
90.782501	1087681.0
91.7295	1132413.0
99.259102	1027800.0
107.286598	1007766.0
118.085999	320233408.0
120.558502	878376.0
185.7155	1021293.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121006
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Carboxy-N,N,N-trimethylmethanaminium - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121006
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121006
SCANS=4950
58.064899	225660496.0
58.07	5782636.0
59.072701	91354880.0
59.076099	1312222.0
59.078098	2497582.0
61.718201	781713.8125
66.745796	979778.8125
76.216904	924244.3125
84.788803	1029445.0
118.0858	255796992.0
131.251297	820639.1875
131.537201	812867.6875
154.601303	817483.875
155.174301	919538.375
173.498093	945480.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121008
PEPMASS=189.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homo-L-arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121008
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121008
SCANS=4951
55.054001	27604.269531
56.049301	121957.398438
56.052799	20576.980469
56.4534	3762.169922
57.033501	7382.629883
57.069698	49853.621094
57.0732	8196.5
58.960499	5121.970215
59.047798	11644.389648
60.055401	226294.5
60.059299	37495.238281
65.038399	4633.089844
67.054001	151843.703125
67.058502	20332.320312
69.057297	8293.110352
69.069702	47069.289062
69.074203	4764.819824
72.055603	8671.169922
73.063904	6013.359863
74.023399	31903.349609
82.064903	45528.980469
84.080498	2252426.0
84.086899	238875.5
84.089699	81935.296875
84.186401	3503.5
85.064499	221963.09375
85.070999	22585.460938
85.965897	4123.180176
86.0709	20657.720703
86.0961	167721.90625
86.102501	17664.789062
87.0793	8613.959961
95.048798	10576.990234
96.751198	3500.469971
97.075699	27593.960938
99.0914	25242.289062
102.091003	51827.988281
109.075798	30268.179688
111.0914	21461.830078
112.075401	31649.710938
126.102402	170585.59375
126.113503	9551.679688
127.086304	27015.009766
128.1185	9094.030273
129.102097	10189.040039
130.086105	393043.6875
130.098297	21288.720703
130.103302	14858.080078
144.113007	1553615.0
144.127197	72112.992188
144.132904	47006.71875
145.144608	4651.359863
147.112701	18664.519531
154.097305	6478.52002
155.081497	16143.05957
171.124695	6070.319824
172.108002	365710.0
185.662796	3597.02002
189.134598	2454915.0
189.155106	84483.390625
189.164093	75613.976562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121010
PEPMASS=189.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homo-L-arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121010
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121010
SCANS=4952
55.0541	26817.859375
56.049301	114191.101562
56.052601	19625.839844
57.069698	54415.921875
59.048	11374.419922
59.620899	8464.160156
60.055401	210080.203125
60.059299	35487.039062
60.829102	7881.339844
64.863503	7754.680176
67.054001	150705.5
67.058403	22242.429688
69.0569	7862.839844
69.069603	41428.378906
72.378998	7510.950195
74.023399	30449.720703
82.064697	36384.269531
84.080498	2183190.0
84.0868	243879.59375
84.089798	77275.929688
85.064499	224981.59375
85.070702	25716.630859
86.071503	14767.80957
86.0961	154019.59375
86.1026	18509.199219
87.341797	8098.779785
97.075699	36012.789062
99.091599	16682.199219
102.091003	41914.269531
109.075798	25749.5
111.091599	16155.660156
112.075302	24895.039062
122.629402	8748.099609
126.102303	161313.0
126.113403	12809.5
127.086304	26370.210938
129.102798	15794.730469
130.086105	382428.6875
130.097702	20528.050781
144.1129	1510289.0
144.127106	73869.226562
144.132904	44603.921875
147.113007	19169.550781
155.081406	23785.789062
171.124603	10327.80957
172.107895	381529.59375
181.007507	8418.110352
189.134598	2583167.0
189.155106	96120.226562
189.164001	80445.078125
194.211807	8118.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121012
PEPMASS=189.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homo-L-arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121012
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121012
SCANS=4953
53.2621	8898.839844
55.054199	14705.589844
56.049198	61554.191406
56.052601	14584.080078
57.069901	17630.410156
59.264198	7492.97998
60.055401	109242.101562
60.059101	18639.119141
62.244701	7454.02002
67.053902	93832.226562
69.069801	15995.379883
70.492104	8293.219727
74.023499	15556.0
82.064903	26986.669922
84.080399	1238854.0
84.0868	136548.09375
84.089699	42595.578125
85.064499	121549.203125
85.070801	13864.339844
86.096001	82936.40625
95.049202	8727.330078
97.076202	14388.959961
99.091698	12018.959961
102.090897	34919.871094
109.076103	21763.230469
112.0755	12124.290039
126.102303	87245.742188
127.086403	23345.230469
130.085999	219274.59375
130.097595	13207.429688
132.560303	7932.319824
144.112793	841828.3125
144.132904	28038.599609
147.1129	19615.970703
155.0811	14170.070312
169.252304	8284.120117
172.107803	197982.796875
173.4758	19770.5
189.134506	1365765.0
189.154999	56561.128906
189.163696	37914.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121014
PEPMASS=189.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homo-L-arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121014
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121014
SCANS=4954
50.293201	9138.879883
56.0495	18883.660156
60.055401	33072.351562
67.054199	15910.570312
69.069801	14178.55957
82.632797	7054.279785
84.080498	336006.3125
84.0868	36001.140625
85.064499	32649.779297
86.096001	26888.470703
86.101601	11218.660156
125.611397	9409.179688
126.102898	19846.119141
127.848503	9473.830078
130.085999	54454.058594
144.1129	250267.796875
172.108093	47420.878906
189.134598	401023.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121016
PEPMASS=189.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homo-L-arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121016
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121016
SCANS=4955
55.054199	4749.830078
56.0494	7863.299805
60.055698	9104.709961
67.054298	7055.25
84.080498	107105.796875
84.0868	11399.05957
85.064598	7281.459961
86.096603	5584.359863
87.723396	3585.25
90.677299	4223.279785
93.921097	4274.779785
126.102402	4553.25
130.086105	15878.549805
130.095901	4522.589844
144.113007	79360.65625
172.108002	20767.890625
189.134598	122455.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121017
PEPMASS=189.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homo-L-arginine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121017
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121017
SCANS=4956
56.0499	14592.379883
59.048302	28011.810547
60.055401	277225.1875
60.0592	35289.699219
65.786903	7932.529785
73.064201	24880.650391
74.024498	10895.94043
82.065498	12289.599609
84.080498	1180141.0
84.0868	106995.796875
84.089699	45817.550781
85.064903	10233.820312
86.0961	206569.40625
86.102501	18046.099609
97.076401	18970.359375
102.091698	15920.929688
109.076202	17698.390625
111.0914	331339.3125
111.100601	19500.130859
112.075401	139671.203125
126.102303	1333407.0
126.113899	62671.660156
126.1185	52934.691406
127.086304	513917.0
127.097801	28599.679688
128.117905	149115.796875
129.102005	297657.5
129.113998	11041.94043
130.085999	3336109.0
130.098099	162181.90625
130.102905	116462.796875
143.608307	13721.75
144.1129	22748630.0
144.126907	996692.0
144.132797	720890.5
144.621506	12368.919922
145.144608	45611.640625
147.112595	343803.09375
147.126801	12453.950195
154.097305	369950.3125
155.081406	554407.3125
155.096695	18262.570312
156.6026	9458.69043
171.123901	273216.0
172.107895	13399560.0
172.126404	419919.59375
172.134201	384965.09375
189.134598	8794465.0
189.1642	228244.296875
190.136505	24337.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121019
PEPMASS=189.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homo-L-arginine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121019
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121019
SCANS=4957
57.741299	9633.219727
58.440102	9200.629883
59.048199	10560.660156
60.055401	269539.1875
60.059299	38714.550781
62.4884	9698.910156
84.080399	726200.6875
84.0868	69139.0625
86.096001	136532.59375
97.075798	10094.830078
102.091003	11078.370117
109.075798	10214.290039
111.091301	205411.0
112.075401	74379.0625
126.102303	836393.0
126.113899	43994.109375
126.118103	30553.689453
127.086197	378983.5
128.117905	130780.101562
129.101898	231454.203125
130.085999	2258302.0
130.098007	108931.203125
130.102905	79325.859375
144.112793	17159020.0
144.126907	732548.125
144.132797	545714.625
145.144104	38517.050781
145.156693	11025.080078
147.112503	253772.0
154.097305	279829.8125
155.081299	361981.0
155.096497	14635.639648
171.123901	215829.59375
172.107803	10012540.0
172.134293	286246.3125
189.134598	302915.5
190.138	13581.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121020
PEPMASS=189.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homo-L-arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121020
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121020
SCANS=4958
55.0541	888930.6875
56.0494	5277160.0
56.2584	238143.90625
57.033401	373738.09375
57.069801	1969173.0
59.047699	664398.1875
60.0555	10727970.0
65.038498	448707.6875
67.050598	362640.90625
67.0541	6740224.0
68.563301	249149.59375
69.069702	2264024.0
70.624802	254575.296875
72.055496	304755.59375
74.023598	1259689.0
82.064903	2332324.0
83.9785	1175659.0
83.9851	321566.5
84.080597	97956640.0
84.180199	556085.375
84.186096	835144.875
85.064697	8909409.0
86.071297	849250.125
86.096298	7321978.0
95.048798	356447.59375
97.075798	1309713.0
99.091499	981129.3125
102.091202	1610757.0
109.075996	647238.3125
111.091904	926082.125
112.0756	1431348.0
126.102501	7544720.0
127.086899	870705.1875
128.118301	580292.125
129.102097	597089.1875
130.086197	16940600.0
143.883698	498943.3125
144.113007	59369580.0
144.348297	458421.5
147.112793	874728.625
148.077698	240119.796875
153.889893	263354.5
154.097305	386142.8125
155.081604	979995.375
172.108093	12080890.0
173.498993	425262.90625
189.134796	40500240.0
189.490494	310584.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121021
PEPMASS=189.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homo-L-arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121021
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121021
SCANS=4959
55.0546	1051610.0
56.0495	6528046.0
57.069901	2781442.0
58.239799	479491.3125
59.047798	767163.375
60.052502	805635.875
60.055599	13487390.0
65.038101	421169.09375
67.054199	9466295.0
68.634804	484380.3125
69.069801	2152746.0
74.023697	1646405.0
82.065002	2713394.0
84.080704	123998896.0
84.338997	486339.6875
85.064697	11970280.0
86.071198	714399.625
86.096298	8637604.0
88.397202	429835.3125
95.049202	517029.3125
97.075897	1026154.0
99.091797	722179.5
102.0914	2167229.0
109.076202	909144.375
111.091797	585403.375
112.075401	1194175.0
120.885498	443299.09375
126.1026	7609634.0
127.0868	1361359.0
128.118301	791021.375
129.103195	530967.875
130.086197	21075800.0
144.113098	73956032.0
147.112701	849055.6875
151.704498	465315.09375
155.080994	978388.625
172.108093	14748700.0
173.040497	440710.3125
173.516693	729463.625
189.134705	47256220.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121022
PEPMASS=189.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homo-L-arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121022
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121022
SCANS=4960
55.0541	1370214.0
56.049301	7523711.0
56.601002	484929.59375
57.069698	3217568.0
59.0476	573734.1875
60.055401	13188810.0
67.053902	10094910.0
69.069504	2755060.0
71.894501	502902.09375
72.055496	480753.09375
72.182404	506488.40625
74.0233	1951809.0
82.064796	2668077.0
83.976303	424165.6875
84.080498	123106200.0
85.064499	10583880.0
86.071098	812925.125
86.0961	8152821.0
87.078903	633608.6875
97.075798	1358289.0
99.091698	860315.625
102.091003	1636272.0
109.075699	773532.625
111.091301	1260669.0
112.075401	1354198.0
125.206497	446595.09375
126.102402	6835048.0
127.086601	1111627.0
128.118195	702748.875
129.102295	547152.375
130.086105	17777840.0
144.1129	59735100.0
147.113403	551151.125
155.081299	932466.5
172.107895	10899620.0
185.007095	483447.09375
189.134705	39322368.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121023
PEPMASS=189.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homo-L-arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121023
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121023
SCANS=4961
55.054001	1044270.0
56.049198	5270826.0
57.069599	1776420.0
58.837002	524433.8125
59.047501	1114911.0
60.055302	11037800.0
60.0891	511331.40625
65.038002	529773.8125
67.053902	7416380.0
69.069603	1309170.0
74.023201	1120809.0
78.375298	515649.3125
82.064697	2773711.0
82.069298	543320.6875
83.980202	1392151.0
84.080399	90437920.0
84.183502	1434511.0
85.0644	8631224.0
86.070702	983628.125
86.0961	5797805.0
97.076103	1259049.0
99.0914	864053.375
99.7509	515428.8125
102.091103	1652272.0
109.075798	700721.0
111.091103	610239.8125
112.075401	892510.625
126.102203	6246842.0
127.085999	790011.3125
128.1185	544843.3125
129.102402	722850.3125
130.085907	14097930.0
137.636795	567037.8125
137.794495	533536.875
144.112793	48210400.0
144.343094	599097.8125
155.080505	768320.625
172.107895	8875170.0
189.134506	29471040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121024
PEPMASS=189.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Homo-L-arginine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121024
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121024
SCANS=4962
50.777599	418050.5
55.054001	1123277.0
56.049198	4025295.0
57.0695	1403385.0
60.055302	7673007.0
67.053902	5706156.0
69.069504	1410668.0
74.023499	1225305.0
82.064598	1320903.0
83.979301	982578.8125
84.080399	67883104.0
84.178802	568710.8125
84.183998	841317.625
85.0644	6807491.0
86.071198	532837.375
86.0961	4335323.0
97.075798	760786.875
99.091499	522320.59375
102.091202	1147522.0
111.091202	635724.875
112.075401	625860.625
126.102203	4261856.0
127.086502	1044154.0
130.085907	10951340.0
144.112793	36054488.0
162.287399	476096.90625
172.107803	6884009.0
189.134506	23536760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121025
PEPMASS=209.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Kynurenine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121025
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121025
SCANS=4963
59.381802	11362.269531
65.039001	13500.469727
73.232597	11755.299805
77.039497	28838.839844
91.055603	20145.949219
92.050003	13091.330078
93.058296	46327.21875
94.064796	2604455.0
94.072304	217664.0
94.0755	83975.382812
95.059898	10506.919922
99.008598	38761.351562
120.044403	189136.5
132.045395	18993.189453
136.0755	1260624.0
136.088303	56586.171875
146.060104	615106.8125
150.054703	299807.09375
163.086395	3101754.0
163.102997	115642.601562
163.110199	90204.296875
164.070297	311410.09375
174.054901	255655.5
191.081696	203963.203125
191.291794	24161.230469
192.065399	56278560.0
192.096298	1606018.0
209.092194	80903.0
209.130005	34013.839844
210.095398	52077.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121026
PEPMASS=209.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Kynurenine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121026
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121026
SCANS=4964
80.291702	155906.296875
83.605797	138201.09375
90.411301	142686.5
94.064796	1106756.0
95.934898	180035.90625
136.075394	529141.625
146.060806	243915.0
163.086304	1347825.0
164.070496	193833.09375
191.081299	172011.703125
192.065308	28872200.0
192.096207	752530.3125
196.762207	154854.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121027
PEPMASS=209.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Kynurenine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121027
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121027
SCANS=4965
55.457298	39174.871094
62.8997	47235.5
74.617203	41739.449219
94.064903	87467.070312
163.086395	141527.703125
192.065399	2540685.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121028
PEPMASS=209.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Kynurenine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121028
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121028
SCANS=4966
56.1231	4832.569824
68.7696	4540.160156
88.055603	5229.759766
94.064499	16327.299805
122.898201	4907.600098
148.039505	5247.649902
159.460297	4589.02002
163.086502	22301.679688
163.122894	35538.800781
173.070007	4847.259766
173.478699	11633.25
186.267807	4657.27002
191.082794	4601.220215
191.143402	6420.959961
192.065399	395728.1875
209.128601	18181.650391
214.183807	4742.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121029
PEPMASS=209.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Kynurenine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121029
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121029
SCANS=4967
53.0116	3249.790039
94.064903	6237.109863
95.0606	5386.330078
163.087006	6118.5
163.123093	27935.160156
173.023193	3396.969971
192.065399	177998.796875
209.128693	19325.279297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121030
PEPMASS=209.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Kynurenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121030
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121030
SCANS=4968
53.001999	541489.3125
59.489799	322585.3125
65.0383	1799734.0
71.012398	1039673.0
74.0233	16502120.0
77.0383	722289.875
88.038902	871198.375
91.053902	16705930.0
92.049103	8801019.0
94.064697	71728152.0
95.048698	4690722.0
99.007301	6800546.0
103.150902	336027.90625
104.049103	7691193.0
105.033096	436254.5
105.044403	2625388.0
110.060204	374673.6875
114.731201	313472.6875
117.056801	3958757.0
118.064697	39343032.0
120.043999	33131920.0
122.0597	456922.59375
128.049103	2752865.0
132.044098	16545080.0
136.075302	21656080.0
141.833206	368516.8125
146.059692	58647380.0
150.054596	11923370.0
161.783401	384312.1875
163.086105	3177469.0
164.070297	2675370.0
174.054504	14550280.0
192.065308	14687740.0
209.092804	479222.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121031
PEPMASS=209.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Kynurenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121031
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121031
SCANS=4969
53.002102	443166.59375
65.0383	1573096.0
65.849602	404211.3125
71.012497	712657.3125
74.0233	15172050.0
77.038399	562061.3125
88.039101	567747.0
91.053902	15080880.0
92.0438	531315.8125
92.049103	6757976.0
94.064697	66198048.0
95.035301	372047.1875
95.048698	3674248.0
99.007301	6924645.0
104.049202	6284460.0
105.044403	1997557.0
117.056999	2891314.0
118.064697	33408790.0
120.043999	31231070.0
128.049301	2074647.0
132.044098	12868150.0
136.075394	21149850.0
146.059799	52458648.0
150.054703	9953084.0
163.086395	2685077.0
164.070496	2269723.0
174.054794	14510670.0
189.687393	445346.3125
192.065506	12569080.0
209.092697	646817.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121032
PEPMASS=209.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Kynurenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121032
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121032
SCANS=4970
53.002102	516060.40625
65.0383	1177256.0
67.307503	311695.8125
71.012398	629673.375
74.0233	11675770.0
77.0383	683777.875
88.039101	569426.1875
91.048103	560852.625
91.053902	10735150.0
92.049103	5498351.0
94.064697	49547168.0
95.048798	2743816.0
99.007301	5548014.0
104.042	416310.1875
104.049202	4914856.0
105.044403	1482486.0
117.0569	3042053.0
118.064697	24544330.0
120.043999	20993410.0
128.048996	1333785.0
132.044006	10267780.0
136.075302	16812880.0
146.059692	41669968.0
146.710007	339898.40625
150.054703	8613123.0
163.086197	2622052.0
164.070496	2189434.0
174.054703	9930660.0
192.065201	10889130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121033
PEPMASS=209.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Kynurenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121033
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121033
SCANS=4971
65.0383	758598.125
71.012604	590593.375
74.023399	7570212.0
77.038498	560020.875
88.039101	448775.3125
91.048401	488980.59375
91.054001	7834696.0
92.049301	4425378.0
94.064903	30091190.0
95.048798	2032769.0
99.007401	2892885.0
104.049301	3503916.0
105.044899	843204.625
117.056999	1867848.0
118.064903	16846900.0
120.044197	14643480.0
128.049393	1028619.0
132.044296	6694798.0
136.0755	9469473.0
146.059906	26930440.0
150.054794	5306009.0
163.0867	1297767.0
164.070602	1008499.0
174.054794	5332283.0
192.065506	5695332.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121034
PEPMASS=209.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Kynurenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121034
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121034
SCANS=4972
53.001999	218605.5
53.109402	182781.296875
54.454498	187777.296875
58.114101	212637.40625
60.644699	228058.5
61.842098	242419.0
64.062302	200500.296875
65.038399	574548.375
74.023399	3664136.0
77.038498	271521.6875
88.039001	253522.703125
90.175102	224237.296875
91.0541	4342477.0
92.044197	208356.296875
92.049301	1785570.0
94.064903	16097920.0
95.048798	1077843.0
99.007401	1864053.0
104.049301	1586750.0
105.0448	456998.3125
117.056801	748056.1875
118.064903	8682476.0
120.044197	7580364.0
125.891197	186257.203125
128.049301	451451.8125
132.044205	3313170.0
136.075607	6949860.0
146.059799	13817140.0
150.054901	3402068.0
153.597702	198919.90625
163.086899	1002754.0
164.070602	585810.375
164.413193	219823.5
164.710098	223609.703125
174.054901	3738865.0
192.065598	4167001.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121035
PEPMASS=102.97
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cadaverine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CCN
INCHI=InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
INCHIAUX=VHRGRCVQAFMJIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121035
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121035
SCANS=4973
53.001999	36942.71875
53.004902	16913.390625
53.038601	19868.009766
54.0089	10579.959961
55.0177	29286.019531
55.956902	15946.209961
56.0495	15952.410156
56.961102	449247.8125
56.9646	12781930.0
56.968201	2138570.0
56.969898	509383.8125
58.064999	11828.099609
58.9688	31006.949219
67.054001	108542.0
69.064903	89612.273438
69.069603	2799937.0
69.074402	365009.40625
69.076599	107693.898438
70.980301	54190.859375
71.951599	33841.730469
74.975098	104071.601562
84.953102	362648.09375
84.959503	11745280.0
84.966003	1233569.0
84.968903	434789.90625
85.863998	14244.610352
86.0961	31911470.0
86.102699	3268559.0
86.105598	1245507.0
86.329803	10718.910156
88.991501	13329.639648
102.9701	2103473.0
102.978699	157608.09375
102.982201	78691.609375
103.122803	674928.3125
103.1315	49672.148438
103.1353	21207.460938
116.986	23102.570312
120.980698	342099.90625
120.991203	19988.169922
134.996796	8722.549805
159.915497	8350.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121036
PEPMASS=103.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cadaverine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CCN
INCHI=InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
INCHIAUX=VHRGRCVQAFMJIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121036
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121036
SCANS=4974
50.949299	49856.121094
53.002102	56754.660156
53.038601	83077.023438
55.017899	99378.03125
56.049301	59312.21875
56.961102	180990.703125
56.9645	5626894.0
56.968102	940068.625
56.969799	225564.296875
67.053902	338612.5
69.064903	357323.3125
69.069603	10174330.0
69.074303	1365828.0
69.0765	385757.5
70.980598	59288.859375
84.959396	5534226.0
84.965797	567567.1875
84.968597	211910.09375
86.096001	117781000.0
86.1026	12370380.0
86.105499	4551186.0
99.502296	53758.199219
102.969902	968377.875
103.122597	2704101.0
103.130898	174368.296875
120.980499	296783.90625
142.089005	71161.5
150.8685	59275.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121037
PEPMASS=103.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cadaverine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CCN
INCHI=InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
INCHIAUX=VHRGRCVQAFMJIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121037
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121037
SCANS=4975
56.9646	1882918.0
56.968102	293473.90625
63.981998	71715.65625
67.054199	156353.40625
69.069603	5118655.0
69.074402	599480.625
69.606102	68106.453125
84.959396	1676238.0
84.965599	138402.203125
86.0961	59685860.0
86.102699	5788684.0
86.105598	2309029.0
102.970001	359953.3125
102.977798	148475.90625
103.122704	1364367.0
103.130997	101231.5
120.980797	167344.09375
153.201294	81360.757812
159.937195	76098.796875
173.473099	126590.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121038
PEPMASS=103.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cadaverine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CCN
INCHI=InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
INCHIAUX=VHRGRCVQAFMJIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121038
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121038
SCANS=4976
52.005699	37236.261719
56.9646	352157.8125
62.733601	45543.050781
67.054398	72502.429688
69.069603	1359546.0
69.074402	182878.296875
69.981697	38896.980469
71.961502	41899.320312
76.704803	41459.589844
84.959503	265536.3125
86.089699	511371.40625
86.0961	16038730.0
86.102699	1682616.0
86.105598	604363.8125
102.970703	51059.179688
103.122704	364915.90625
118.819504	41283.730469
178.414093	41789.621094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121039
PEPMASS=103.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cadaverine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CCN
INCHI=InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
INCHIAUX=VHRGRCVQAFMJIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121039
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121039
SCANS=4977
56.9645	126869.203125
57.464401	7720.890137
61.8694	7101.22998
67.0541	12073.05957
69.069603	368355.09375
69.074303	49813.960938
84.959297	128728.296875
84.965599	12052.040039
86.0961	4041027.0
86.1026	421384.59375
86.105598	156980.796875
102.970001	35864.710938
103.122597	92993.882812
104.750298	9062.94043
109.113503	8218.370117
139.813293	7638.0
173.278198	8515.780273
173.4776	15115.719727
189.243301	8922.969727
189.315704	9376.360352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121040
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Homoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121040
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121040
SCANS=4978
53.013699	14745.230469
55.0177	53783.019531
56.046001	789183.625
56.0494	23546260.0
56.052898	4034679.0
56.0546	984296.625
56.172699	16069.040039
57.033401	38243.820312
72.044296	16613.75
73.8741	24576.470703
74.0186	43094.390625
74.024002	1498529.0
74.029297	145717.796875
74.054703	1138882.0
74.059898	35412140.0
74.065102	4328518.0
74.067596	1420636.0
74.246902	22403.230469
84.044296	578349.3125
84.050598	51019.25
85.028297	138205.09375
102.054901	2570928.0
102.063301	201432.90625
102.067101	97242.8125
120.065498	6940563.0
120.076202	455259.1875
120.080803	228132.203125
146.2043	16776.169922
173.478699	12146.450195
202.0784	805.719971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121041
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Homoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121041
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121041
SCANS=4979
54.033699	15557.570312
55.0177	82989.640625
55.927502	16131.469727
56.046001	884834.875
56.0494	25834480.0
56.052799	4486462.0
56.0546	1054286.0
57.0336	33262.039062
72.044197	20110.660156
73.874603	26671.949219
74.018898	46510.738281
74.023903	1625470.0
74.029099	172260.5
74.054604	1279541.0
74.059898	38954672.0
74.065102	4809746.0
74.067497	1540821.0
74.246696	17991.5
84.044296	610585.0
84.050499	57118.359375
85.028198	153506.40625
102.054901	2698203.0
102.063301	212881.59375
102.067001	98567.3125
120.065498	7446739.0
120.076202	486543.5
120.080704	250322.40625
187.1259	16848.230469
202.0784	697.98999
206.291397	11475.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121042
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Homoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121042
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121042
SCANS=4980
53.8969	18013.349609
54.033699	23711.669922
55.017601	68292.226562
56.045799	836481.6875
56.049198	25596240.0
56.0527	4381298.0
56.054401	1061187.0
56.076801	36104.539062
57.033199	50281.859375
58.065102	28308.210938
59.336201	18582.769531
72.044296	24087.970703
74.018501	66641.78125
74.023598	1637006.0
74.028801	185428.40625
74.054398	1406956.0
74.0597	43068600.0
74.064903	5255390.0
74.067398	1733874.0
84.043999	635270.0
84.050301	58943.199219
85.028099	151748.59375
102.054604	3245373.0
102.063103	245547.796875
102.066704	123728.796875
120.065201	9437197.0
120.075897	586705.875
120.080399	344827.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121043
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Homoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121043
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121043
SCANS=4981
50.585602	19220.179688
54.034	20400.429688
55.0177	79119.859375
56.045898	675830.125
56.049301	20749690.0
56.052799	3474083.0
56.054501	834795.625
57.033401	57026.878906
58.0653	26621.320312
74.023499	1361519.0
74.028801	142895.90625
74.054604	1052390.0
74.059799	32384410.0
74.065102	3869462.0
74.067497	1285824.0
84.044197	537130.6875
84.050499	56659.75
85.028198	119054.0
102.054802	2418219.0
102.063202	189859.90625
102.066902	77078.359375
120.065399	7131820.0
120.076103	433681.3125
120.080498	236632.40625
124.499397	17319.060547
154.264603	17303.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121044
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Homoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121044
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121044
SCANS=4982
50.8097	255695.09375
56.049301	23730430.0
56.0527	3812823.0
56.054501	1032710.0
74.023399	1231505.0
74.054604	1235692.0
74.0597	39395728.0
74.065002	4679403.0
74.067398	1316083.0
80.284798	267544.0
83.318298	260984.0
84.044403	473722.0
88.061897	245328.0
94.571701	331400.6875
102.054604	2798382.0
114.116798	277674.5
120.065102	9346967.0
139.593796	251481.796875
140.893005	242501.5
145.704407	284953.59375
150.340103	265879.5
156.615097	276788.5
173.497406	620952.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121046
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Homoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121046
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121046
SCANS=4983
53.013199	9859.009766
55.0177	39794.878906
56.049301	12769680.0
57.033298	28997.619141
72.043999	14841.740234
73.883904	10732.839844
74.023499	740024.8125
74.059799	15277570.0
74.236298	13094.009766
84.044197	247511.59375
85.028198	60098.269531
102.054703	830816.875
112.408699	9543.379883
120.0653	1448462.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121047
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Homoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121047
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121047
SCANS=4984
55.0177	133872.796875
56.049198	24058440.0
74.0233	1341398.0
74.059601	28574710.0
84.043999	359823.0
102.054497	1469211.0
120.065002	2546716.0
135.322495	81989.242188
151.131195	106980.296875
152.450897	78136.976562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121049
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Homoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121049
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121049
SCANS=4985
56.049301	20142530.0
74.023399	1079776.0
74.0597	25698520.0
84.044197	309626.8125
91.739304	94109.179688
102.054703	1271352.0
120.0653	2539147.0
127.715302	105761.101562
142.223297	115196.101562
173.518402	104711.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121051
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Homoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121051
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121051
SCANS=4986
56.049301	12757060.0
58.9715	83919.757812
72.069901	74939.6875
74.023399	825810.5
74.059799	15157880.0
84.044502	164199.0
97.727699	72600.953125
102.054703	784523.1875
120.0653	1322664.0
120.482697	93170.632812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121054
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Homoserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121054
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121054
SCANS=4987
53.0438	53361.601562
56.049301	8055273.0
74.023499	422333.90625
74.0597	9689302.0
84.044197	129717.796875
85.935402	50848.730469
98.794403	54671.800781
102.054703	552880.5
120.065201	847196.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121055
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Homoserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121055
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121055
SCANS=4988
50.0676	8323.269531
55.609901	8411.209961
56.049198	470741.90625
73.883301	12422.839844
74.0597	17024880.0
74.237099	14056.459961
84.043999	55187.800781
88.495003	8875.44043
102.054604	6566631.0
173.513	12805.269531
202.078094	752.52002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121057
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Homoserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121057
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121057
SCANS=4989
52.727001	104943.601562
56.049301	827796.3125
57.326099	90736.71875
73.401398	111575.0
74.059799	32180260.0
83.484596	119314.0
91.635498	112207.398438
102.054703	12668160.0
102.473801	102231.601562
112.619598	106362.398438
158.360397	125732.796875
160.067001	119453.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121058
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Homoserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121058
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121058
SCANS=4990
50.091999	85813.523438
56.049198	223461.5
69.844398	96949.726562
74.059799	8977404.0
102.054703	3682595.0
102.062103	150312.90625
125.769203	115631.398438
186.450302	111755.703125
207.082199	97569.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121060
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-Homoserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121060
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121060
SCANS=4991
56.049301	52790.269531
63.396	7416.930176
74.059799	2202201.0
82.020897	8143.660156
89.006699	7372.680176
96.404099	8891.709961
102.003304	7403.529785
102.054604	809455.625
108.776901	9645.379883
136.9422	8399.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121062
PEPMASS=162.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-L-Carnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O
INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121062
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121062
SCANS=4992
57.033298	23866540.0
57.0368	4500565.0
58.064899	23728750.0
58.0686	3750115.0
59.072701	15079760.0
59.0765	2579840.0
60.076801	3858742.0
60.080502	108348704.0
60.0844	19069280.0
60.0863	4096681.0
61.028099	2426936.0
61.541	369657.59375
78.329597	334467.40625
85.021698	2849129.0
85.028	84004472.0
85.0345	9840079.0
85.037498	2792221.0
102.091003	67392240.0
102.099503	6203059.0
102.103203	2146717.0
103.038597	130888400.0
103.047203	11490430.0
103.050797	4120445.0
107.890701	373680.8125
121.049797	817628.375
162.112305	560859712.0
162.128906	26290110.0
162.135696	17150890.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121064
PEPMASS=162.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-L-Carnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O
INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121064
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121064
SCANS=4993
52.119999	2327798.0
57.033298	35603488.0
57.036701	6050232.0
58.064999	32803400.0
59.0728	17937540.0
60.080601	145068400.0
60.0844	22556080.0
60.086399	5465014.0
64.1483	2693073.0
64.511902	2434024.0
71.113998	2211560.0
80.803398	2740872.0
85.028099	115012704.0
85.0345	12555500.0
95.513901	2455401.0
102.091003	93220200.0
102.099602	6098287.0
103.038696	180292800.0
103.047302	13417940.0
113.378403	2224226.0
121.049698	3200268.0
134.548401	2281253.0
162.112396	846131392.0
162.128998	34047920.0
162.135696	26653220.0
173.476501	5075069.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121065
PEPMASS=162.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-L-Carnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O
INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121065
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121065
SCANS=4994
57.033298	17284260.0
58.064899	20709160.0
58.068401	3312639.0
59.072701	10617980.0
60.080502	80044928.0
60.0844	12889300.0
65.879898	2162058.0
85.028099	68612880.0
85.034401	7567184.0
102.091003	56299280.0
103.038597	101485200.0
103.047096	8591169.0
138.651794	2815427.0
162.112305	443639616.0
162.128693	18591020.0
162.135696	14055700.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121067
PEPMASS=162.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-L-Carnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O
INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121067
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121067
SCANS=4995
57.033199	6136943.0
58.064999	7307864.0
59.073002	3224942.0
60.080502	33817100.0
60.084301	4874341.0
72.305801	1759488.0
80.459297	1724166.0
85.028	26695920.0
90.853798	1380515.0
95.427498	1419097.0
102.091003	21661980.0
103.038597	44555768.0
103.046799	3239047.0
124.312202	1637018.0
154.167099	1625564.0
162.112305	190108496.0
162.128906	6767335.0
162.135803	6837842.0
168.644394	1372533.0
181.684692	1483443.0
182.423401	1771485.0
198.371796	1530100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121069
PEPMASS=162.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-L-Carnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O
INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121069
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121069
SCANS=4996
54.397099	1453665.0
57.030701	1543386.0
57.033199	28114480.0
58.0648	27510020.0
59.072601	17318030.0
60.080399	145415104.0
61.028099	2675038.0
73.463699	1343231.0
85.028	85369032.0
102.091003	72264072.0
102.099197	1779362.0
103.038597	143245104.0
162.112198	310004192.0
193.920593	1383561.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121071
PEPMASS=162.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-L-Carnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O
INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121071
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121071
SCANS=4997
57.0331	22033230.0
58.0648	23187460.0
59.072601	14266600.0
60.080399	128125104.0
61.028198	2278423.0
71.010902	1747182.0
78.129997	1791191.0
85.027901	76085760.0
97.575302	1858229.0
102.090897	63183400.0
103.038498	133061600.0
152.408707	1762935.0
162.112106	341139808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121075
PEPMASS=162.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-L-Carnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O
INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121075
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121075
SCANS=4998
57.033199	26079420.0
58.0648	30932840.0
59.072601	19395890.0
60.080399	151650000.0
61.027901	2541575.0
66.236801	1828404.0
85.028	93662248.0
102.083397	2131748.0
102.090897	76173264.0
103.038597	150533792.0
114.937798	2115656.0
140.315598	2153295.0
162.112106	365800000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121077
PEPMASS=162.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-L-Carnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O
INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121077
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121077
SCANS=4999
52.512798	1638093.0
54.667801	1934330.0
54.922901	1632188.0
57.033401	22810090.0
58.064999	25822880.0
59.0728	16580210.0
60.080601	140030704.0
61.028198	3219800.0
63.650902	1627698.0
65.723099	1581869.0
85.028198	88865840.0
93.376297	1852846.0
102.091103	65621008.0
102.388496	1878658.0
103.038696	139266208.0
120.794296	1646521.0
124.197701	1822260.0
134.496307	1860641.0
162.112198	340905216.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121079
PEPMASS=162.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-L-Carnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O
INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121079
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121079
SCANS=5000
57.030499	1580631.0
57.033199	19780440.0
58.0648	19561100.0
59.072701	12429580.0
59.2314	1504659.0
60.080399	104240800.0
63.683899	1576251.0
73.007103	1561290.0
75.753304	1540787.0
85.028	69978896.0
96.815498	1501945.0
102.091003	55126152.0
103.038597	99356976.0
128.209106	1647586.0
149.199097	1477296.0
162.112198	208657296.0
168.3228	1479030.0
182.833496	1675922.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121081
PEPMASS=162.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-L-Carnitine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O
INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121081
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121081
SCANS=5001
57.033501	394643.59375
60.019501	2379123.0
60.080502	119754800.0
60.143501	1590728.0
85.028099	15718490.0
85.134003	378585.3125
101.956001	456660.0
102.091103	42180900.0
102.223602	339209.09375
102.230103	579872.375
102.901802	2447106.0
103.038696	163970096.0
103.171997	569073.0
103.180397	1581941.0
121.0495	844503.5
127.3367	339947.6875
140.520905	387978.5
144.065598	484360.3125
149.619797	415177.3125
162.112595	1103491.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121083
PEPMASS=162.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-L-Carnitine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O
INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121083
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121083
SCANS=5002
57.0336	1178726.0
60.080601	199043696.0
85.022903	1380542.0
85.028198	24855430.0
89.246498	1364623.0
90.479897	1215271.0
102.091103	68829640.0
103.038696	258730096.0
106.185501	1122924.0
121.049004	1787156.0
125.019203	1402789.0
139.836395	1043607.0
143.897507	1062549.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121084
PEPMASS=162.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-L-Carnitine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O
INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121084
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121084
SCANS=5003
54.696701	1860515.0
55.334202	1922808.0
60.080601	195571808.0
85.023804	1722366.0
85.028198	25064970.0
102.091103	64101240.0
103.038803	247818496.0
117.636703	1636514.0
148.679901	1876017.0
168.072205	1636716.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121086
PEPMASS=162.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-L-Carnitine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O
INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121086
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121086
SCANS=5004
60.080502	178427200.0
60.417301	1923436.0
75.060402	1831482.0
75.723503	1861104.0
85.028	21484480.0
102.091003	61935180.0
103.038696	233919104.0
122.158501	1717646.0
155.476593	2056714.0
192.957703	1921184.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121088
PEPMASS=162.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-L-Carnitine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O
INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121088
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121088
SCANS=5005
60.080502	129140000.0
67.574997	1572668.0
69.213699	1530222.0
78.532898	1559481.0
81.838402	1699319.0
85.028099	16794370.0
102.091003	44434128.0
103.038696	165207808.0
109.207199	1435607.0
119.758904	1649184.0
121.875603	1382503.0
129.069	1668426.0
136.602203	1768124.0
173.514801	2073163.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121090
PEPMASS=136.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=octopamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CN)O)O
INCHI=InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
INCHIAUX=QHGUCRYDKWKLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121090
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121090
SCANS=5006
50.015301	52490.359375
50.017601	12760.530273
51.022999	146463.296875
53.002499	18191.279297
53.038502	63336.050781
55.0177	121675.5
55.021	20222.300781
59.939899	12268.219727
62.015202	16142.049805
63.0228	162501.09375
64.0308	20774.289062
65.034103	189162.5
65.038399	5504175.0
65.042702	780707.125
65.0448	225949.59375
66.046204	78809.710938
67.041901	22672.240234
67.0541	23044.699219
68.049301	30915.859375
70.028603	26481.820312
75.022697	87392.101562
77.038399	224990.5
77.0439	20680.349609
78.046898	15716.799805
79.0541	592309.8125
79.059898	70044.5625
80.049301	79124.59375
81.033302	21817.189453
81.069702	243312.203125
89.038597	97490.992188
90.046402	119486.898438
90.801201	19704.349609
91.054001	37266360.0
91.061203	3518061.0
91.0644	1342558.0
91.107399	47440.050781
92.049301	36085.199219
93.034103	20942.619141
93.057098	202903.296875
93.0644	19312.960938
94.041199	493162.5
94.048599	43445.789062
94.064903	108089.5
95.049004	1456024.0
95.056602	122265.703125
95.0597	52332.359375
101.039001	30554.279297
104.050003	23311.390625
105.044701	655952.3125
105.053596	48351.679688
106.065201	63161.359375
107.049004	6429276.0
107.057999	485957.40625
107.061996	232039.5
108.057602	13792.669922
108.080597	153236.09375
109.064697	592388.125
109.074203	41031.589844
111.0439	72974.8125
116.050499	14783.879883
117.057198	533160.6875
117.067398	32909.949219
118.041199	51961.648438
118.065002	1045603.0
118.0756	66929.429688
118.079903	43302.710938
119.049004	10191730.0
119.059799	691042.3125
119.064003	279246.09375
120.044403	54800.511719
120.056503	29405.5
121.039597	57820.359375
129.0448	50168.871094
134.060196	82943.0
135.067795	103717.398438
136.075699	19175600.0
136.088699	997931.125
136.093704	679041.375
202.078003	876.070007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121092
PEPMASS=136.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=octopamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CN)O)O
INCHI=InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
INCHIAUX=QHGUCRYDKWKLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121092
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121092
SCANS=5007
50.015099	42562.339844
51.0228	159254.203125
53.002399	18870.630859
53.038399	64373.398438
55.017601	131535.90625
55.020901	18732.919922
63.0228	142472.0
64.030602	14249.790039
65.033997	212787.296875
65.0383	5894808.0
65.042603	847472.625
65.044701	237799.5
66.046097	84007.679688
67.041801	15298.259766
67.053802	32377.919922
68.049202	34867.089844
70.028503	19807.269531
75.022598	101224.601562
77.0383	258243.5
77.043701	28056.0
79.053902	673886.3125
79.059799	72022.929688
80.049103	81795.679688
81.0336	24037.679688
81.069603	243038.59375
89.0383	109191.703125
90.046204	127782.296875
91.053802	40292680.0
91.060997	3809191.0
91.064201	1411982.0
91.3088	17846.699219
92.049004	34121.25
93.033897	18558.460938
93.056999	237871.203125
93.064301	23127.949219
94.041	542519.875
94.048401	47423.511719
94.064697	125085.601562
95.048798	1551909.0
95.056396	130886.101562
95.059502	51726.511719
101.039101	24186.710938
104.049698	24085.380859
105.044403	699045.1875
105.0532	53255.78125
106.065002	56130.230469
107.048798	7032877.0
107.0578	538601.6875
107.061798	240440.296875
108.056602	13091.730469
108.080399	149522.296875
109.064499	680640.375
109.078201	30371.919922
110.060303	17265.470703
111.0438	79230.40625
116.049797	22349.800781
117.056999	607058.625
117.067398	46119.148438
118.0411	50893.699219
118.064796	1091853.0
118.080002	33606.210938
119.048798	10067140.0
119.059502	692031.125
120.044403	36914.480469
120.056396	35790.730469
121.0392	42000.0
129.044403	44852.25
134.059906	90057.953125
135.067596	127897.296875
136.075394	18323110.0
136.088394	983300.875
136.093597	585675.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121093
PEPMASS=136.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=octopamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CN)O)O
INCHI=InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
INCHIAUX=QHGUCRYDKWKLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121093
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121093
SCANS=5008
50.015301	50611.640625
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94.041199	615565.875
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101.039299	23614.109375
104.049896	24351.619141
105.044701	690865.125
105.053497	56312.488281
106.0653	61298.25
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107.057999	561644.875
107.061996	252186.90625
108.080704	154026.40625
109.064697	691656.625
109.074303	54524.359375
111.043999	100082.5
116.050797	23064.689453
117.057297	643037.3125
117.067398	45235.941406
118.041298	35368.960938
118.065102	1125178.0
118.079803	43315.890625
119.049004	11699020.0
119.059799	791668.875
119.064102	306193.90625
120.044403	47841.078125
120.056503	35848.53125
121.039497	73896.546875
129.044907	61777.808594
134.060104	98092.796875
135.067902	117185.203125
135.614304	19780.589844
136.075699	21285460.0
136.088806	1113020.0
136.093796	746140.125
173.476196	25411.279297
202.077896	900.380005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121095
PEPMASS=136.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=octopamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CN)O)O
INCHI=InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
INCHIAUX=QHGUCRYDKWKLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121095
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121095
SCANS=5009
50.015202	50585.921875
51.0228	206947.296875
51.025799	21208.699219
53.0023	12967.849609
53.0383	61998.890625
55.017601	140929.796875
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57.4356	15231.870117
59.959202	11492.730469
62.015202	17478.050781
63.022701	206681.796875
64.030602	23976.580078
65.033997	245330.5
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65.044601	267431.40625
66.045998	79760.890625
67.041603	21789.800781
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68.049301	42235.371094
70.028503	28434.410156
75.022598	107540.296875
77.0383	293695.0
77.043701	34211.640625
79.053902	773278.3125
79.059799	89025.6875
80.049004	89831.382812
81.033203	16546.640625
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89.038399	116771.203125
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92.048698	29360.869141
93.056999	288158.3125
94.041	631999.3125
94.048302	40720.589844
94.051903	27697.730469
94.064598	117158.296875
95.048798	1728281.0
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95.059502	60801.378906
101.038597	39416.640625
104.049698	20287.259766
105.044403	806549.875
105.053398	51745.539062
106.064903	67324.320312
107.048798	8039095.0
107.0578	609883.8125
107.061798	274040.3125
108.056099	15339.0
108.080399	163348.703125
109.064499	691183.125
109.073997	53099.230469
110.060097	28656.5
111.043701	113320.796875
116.050797	22733.169922
117.056999	682133.5
117.067497	51093.449219
118.0411	49936.890625
118.064796	1280863.0
118.075302	82257.296875
118.079498	46084.960938
119.048798	12367700.0
119.059502	841697.3125
119.063797	317533.6875
120.044098	37388.789062
120.056503	35064.710938
121.039299	60891.75
129.044495	71340.242188
134.059906	117564.0
135.067505	138653.703125
136.075394	22521960.0
136.088394	1160881.0
136.093399	784219.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121097
PEPMASS=136.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=octopamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CN)O)O
INCHI=InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
INCHIAUX=QHGUCRYDKWKLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121097
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121097
SCANS=5010
50.015202	44960.269531
50.781101	12275.879883
51.0228	154652.90625
51.0257	18409.650391
53.002399	15516.509766
53.0383	63785.878906
54.0336	15204.139648
55.017601	132872.296875
62.015099	30400.830078
63.022701	166846.0
63.026798	32497.279297
64.030701	24896.109375
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65.0382	6765347.0
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93.0569	259680.703125
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94.064697	144383.90625
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95.056297	140186.40625
95.059502	62003.5
96.0448	18108.869141
101.038902	31080.210938
105.044403	797379.125
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107.048698	8169802.0
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108.080399	175655.90625
109.0644	754810.6875
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110.059898	23108.230469
111.043701	97375.476562
117.0569	642767.8125
117.067101	41939.980469
118.041199	29240.169922
118.064697	1277720.0
118.079498	51887.351562
119.048698	12856930.0
119.059502	836229.125
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120.043999	43098.039062
120.056297	26859.039062
121.039299	64849.101562
129.044495	74527.117188
134.059692	125407.5
135.067398	125976.601562
136.075302	23609900.0
136.088394	1170527.0
136.093506	761449.375
203.060196	14692.360352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121098
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aminolevulinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121098
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121098
SCANS=5011
51.0228	167436.59375
53.002102	52530.710938
53.013401	56742.96875
53.0354	132460.0
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53.041698	723960.3125
53.043301	146381.296875
54.033699	326773.5
54.036999	57347.410156
55.0145	476293.3125
55.0177	13947300.0
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55.0228	566768.1875
56.049301	815257.875
56.052799	141337.40625
57.033401	111756.5
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60.044201	1343833.0
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100.075699	9441.709961
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114.054901	27616580.0
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114.069	923711.6875
114.412201	18285.029297
115.038902	749041.3125
115.049103	52732.339844
132.065506	4043911.0
132.077698	240151.203125
132.082993	135734.0
156.824493	11353.740234
202.078506	519.099976
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121100
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aminolevulinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121100
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121100
SCANS=5012
51.0228	142525.90625
53.035301	205194.90625
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55.042	53977.269531
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132.065399	7362067.0
132.077606	420309.1875
132.082794	229891.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121102
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aminolevulinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121102
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121102
SCANS=5013
53.038399	2732316.0
53.041599	555681.375
54.033699	238855.40625
55.0144	379632.90625
55.0177	10029110.0
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60.044201	836726.625
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114.054802	23280740.0
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132.077698	237725.203125
132.082901	127192.601562
156.8452	29466.929688
173.496796	30734.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121103
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aminolevulinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121103
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121103
SCANS=5014
51.022999	34555.148438
53.038399	1150637.0
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54.0336	100310.703125
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55.017601	4250583.0
55.021	715588.875
55.022701	172934.0
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57.033501	26859.369141
58.028599	44222.410156
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68.044502	61737.070312
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68.056	78491.320312
69.033203	387464.8125
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69.145103	16381.849609
70.064796	49178.621094
71.049004	34287.269531
72.044098	682612.6875
72.049103	83431.46875
73.028099	781252.625
73.033302	86320.210938
78.033897	28131.279297
79.017899	17569.980469
84.043999	91363.65625
85.0522	23008.140625
86.0597	8855552.0
86.066299	856934.625
86.069199	318486.6875
86.0961	38725.019531
88.039497	16835.679688
96.044098	737601.625
96.051598	64746.0
97.028099	228151.09375
114.054703	9775823.0
114.064598	614267.3125
114.068703	359845.40625
115.038696	269667.1875
132.065308	1644880.0
132.077393	80575.3125
132.082504	59091.851562
142.492599	15958.389648
151.764008	15342.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121105
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aminolevulinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121105
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121105
SCANS=5015
54.0093	8250.230469
55.0182	16567.189453
58.861599	8004.009766
73.945	7397.899902
86.0597	171960.5
86.066101	15710.410156
86.0961	43555.359375
93.724197	7911.72998
96.057198	7878.759766
114.054703	5884455.0
114.064598	464590.3125
114.068901	206999.59375
115.038803	23241.220703
149.9617	12527.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121107
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aminolevulinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121107
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121107
SCANS=5016
51.0228	22119.369141
53.013199	14958.469727
53.038399	682050.625
54.0336	69695.726562
55.017601	2410252.0
56.049198	96559.648438
57.033298	17069.150391
58.064701	25873.460938
59.036301	52850.179688
60.040901	10260.410156
60.044102	187648.703125
68.049103	1091699.0
69.029602	10768.55957
69.033096	199405.5
69.057098	8637.44043
69.069801	12064.200195
70.064796	15771.459961
71.048897	17546.710938
72.044098	339710.40625
73.028099	354028.09375
78.033302	13773.839844
79.016403	9386.990234
84.044098	46206.570312
85.029198	8751.389648
85.051697	14700.200195
86.0597	4374277.0
86.0961	38716.980469
96.043999	329224.0
97.028	101735.0
114.054604	2850286.0
115.038597	111528.796875
117.094398	8050.790039
132.065201	210431.90625
198.559402	8203.219727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121109
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aminolevulinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121109
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121109
SCANS=5017
51.0228	19975.710938
53.013302	17307.849609
53.038399	683259.125
54.0336	68893.773438
55.017601	2436972.0
55.022499	66971.953125
56.049198	113053.898438
57.033501	18353.640625
58.0285	18876.990234
58.064899	34167.03125
59.036301	34629.03125
60.044102	194973.40625
62.6968	7954.259766
68.049202	1134505.0
68.055801	31329.300781
69.029602	13800.799805
69.033203	190099.203125
70.065002	16495.570312
71.049202	14727.30957
72.044098	372840.8125
73.028099	385247.1875
75.9571	8964.320312
78.033401	11865.929688
84.044098	51702.101562
85.051399	12291.080078
86.0597	4462811.0
86.096199	40053.5
86.277496	11876.679688
96.043999	338272.6875
97.0224	10104.299805
97.028	102063.601562
114.054604	2837160.0
115.038597	104490.296875
132.065201	248517.59375
148.729401	10141.980469
204.2323	9726.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121110
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aminolevulinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121110
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121110
SCANS=5018
53.038399	616677.0
54.033699	60065.101562
55.017601	2261497.0
56.049301	94055.390625
57.033199	13516.75
58.0285	16274.629883
58.064899	41009.289062
59.036301	38218.980469
60.044102	200519.703125
68.049202	978106.625
69.029602	8920.719727
69.033096	161092.5
69.069397	10912.339844
70.064697	16426.099609
72.039902	17281.789062
72.044098	300698.59375
73.028099	343517.59375
84.044098	41678.300781
85.838203	8545.019531
86.0597	4022986.0
86.0961	42987.621094
96.043999	306227.40625
97.028	84601.882812
114.054604	2545739.0
115.038498	101036.101562
132.065201	235151.703125
135.809097	8647.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121112
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aminolevulinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121112
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121112
SCANS=5019
53.038399	513781.40625
54.033699	49065.128906
55.0177	1837933.0
56.049301	72929.34375
57.033401	16831.570312
58.064899	26171.589844
59.036301	29157.609375
60.044201	149565.40625
68.049202	846557.125
69.033203	142332.90625
70.064796	10003.929688
70.776703	8095.529785
71.049103	11198.990234
72.044098	255086.09375
73.028198	288970.5
76.563698	9400.049805
78.033401	14200.769531
84.044098	38950.359375
86.059799	3442776.0
86.096199	48462.371094
90.669601	8819.700195
95.094398	9154.94043
96.044098	279459.3125
97.028198	63485.820312
114.054703	2216448.0
115.038803	85040.78125
132.065399	177290.5
180.652603	9133.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121114
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aminolevulinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121114
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121114
SCANS=5020
53.038399	373665.0
54.0336	40841.328125
55.017601	1416566.0
56.049301	64507.75
58.065102	20213.029297
59.0364	19911.150391
60.044102	124357.601562
68.049202	660647.875
69.029602	10147.269531
69.033096	142758.796875
70.064903	12664.519531
71.048897	11115.540039
72.044098	195090.796875
73.028099	239869.90625
82.063103	8138.529785
84.044197	22964.130859
85.051399	11606.05957
86.0597	2610468.0
86.0961	71159.140625
92.5606	7942.330078
96.043999	198542.09375
97.028198	48794.929688
110.079399	8474.030273
114.054604	1712231.0
115.038399	45633.871094
124.6539	8004.72998
132.065308	138956.09375
141.835098	8764.469727
147.583893	8665.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121116
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121116
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121116
SCANS=5021
53.038601	351944.09375
53.041698	53269.738281
55.017799	376690.40625
55.054199	552083.375
55.0574	77669.882812
60.0443	3030853.0
60.048199	515709.0
68.0494	1031467.0
68.0541	158410.90625
69.033897	61624.140625
69.058502	49120.25
69.8946	120317.5
70.060204	6173113.0
70.065002	176737792.0
70.069901	25710560.0
70.072197	6321919.0
71.043999	816575.375
71.048897	22087400.0
71.053902	3042679.0
71.056198	813140.625
72.080399	139477.203125
74.018303	400897.0
74.023499	11918360.0
74.028801	1570808.0
74.031303	435299.40625
80.0495	162054.296875
81.033401	295412.1875
86.059998	177990.296875
87.091499	117632.703125
88.039299	359967.1875
88.0756	4548088.0
88.082497	472768.09375
88.085503	164676.40625
97.075996	4151738.0
97.0839	402202.6875
97.087402	141817.90625
98.059998	3229971.0
98.0681	282774.3125
98.071503	121976.101562
99.043999	1197160.0
99.052101	119056.601562
111.091698	1386968.0
111.101501	93869.640625
112.075699	7919022.0
112.085403	593342.6875
112.0896	275426.6875
114.727997	51772.890625
115.086601	91405296.0
115.096703	7003799.0
115.100998	3191704.0
115.447899	43491.148438
116.070602	27085260.0
116.080803	1984701.0
116.085197	898891.625
129.102402	61932.128906
130.086395	430319.6875
133.097198	3199674.0
133.109894	181060.203125
139.0867	6476146.0
139.100204	362956.40625
139.105392	182699.5
140.070694	427433.90625
157.097397	13946340.0
157.113297	676596.125
157.119797	439456.5
158.081299	27856140.0
158.097504	1289501.0
158.104004	930083.625
175.108002	11873460.0
175.126694	468958.8125
175.134094	374749.1875
202.078506	404.459991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121118
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121118
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121118
SCANS=5022
55.0541	2911020.0
57.244202	2051405.0
60.044201	10309860.0
64.667198	1843286.0
68.049599	3793603.0
70.059898	18686720.0
70.064796	597414016.0
70.069603	75793472.0
70.071899	25063240.0
71.048798	60451820.0
71.053802	7568835.0
74.0233	38656620.0
74.028503	4436806.0
87.091301	5663824.0
88.039398	3843412.0
88.075302	25109230.0
97.075699	19859850.0
98.0597	12277830.0
99.043999	5368902.0
111.091202	6460901.0
112.075302	46085220.0
115.086197	436365088.0
115.096199	27333420.0
115.100502	15162890.0
116.070198	139983600.0
116.080498	9057613.0
116.085098	2979720.0
130.086502	2866583.0
133.096893	18241890.0
139.086304	33998460.0
140.070908	2702947.0
157.096893	84568880.0
158.080994	159248800.0
158.097	6618430.0
175.107605	72910240.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121120
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121120
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121120
SCANS=5023
55.387699	2650256.0
57.221298	3122253.0
60.044102	9366479.0
60.047501	3761791.0
66.302101	2705154.0
68.0494	5091034.0
70.064796	511644512.0
70.069702	63965840.0
70.071899	20424010.0
71.048798	50989640.0
74.023399	33021880.0
83.708199	2989182.0
83.777496	2917441.0
83.954102	2849284.0
88.075401	20854210.0
88.189201	2941266.0
97.0756	14531510.0
98.059601	9576089.0
99.0439	3598927.0
111.091103	4060271.0
112.075401	38635168.0
115.086304	340952192.0
115.096298	23415860.0
115.1007	9616153.0
116.070297	114870800.0
133.096893	15885990.0
139.086395	29417690.0
144.618896	2886310.0
157.097	66976960.0
158.0811	115171904.0
158.097198	4129701.0
175.107697	57613460.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121122
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121122
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121122
SCANS=5024
52.859001	2400651.0
55.825298	1974239.0
58.5257	2346175.0
69.729599	2446135.0
70.064796	144495904.0
70.069603	18671010.0
71.048798	14406060.0
74.023499	6839997.0
74.027603	2426997.0
78.4608	2001208.0
80.043602	2309083.0
86.111099	2091811.0
88.075302	6954704.0
88.080803	2295752.0
97.075996	3407891.0
112.075302	11428660.0
115.086197	85726048.0
115.096199	5491638.0
116.070297	28868570.0
122.098999	2164375.0
133.097504	3357566.0
139.086304	6864331.0
157.096893	19060430.0
158.080994	34141128.0
175.107697	13765210.0
182.684494	2111119.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121124
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121124
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121124
SCANS=5025
65.945198	676341.375
70.064796	38127552.0
70.069603	4900106.0
71.048798	3886735.0
74.023399	2438394.0
74.027496	654941.3125
88.075798	1417023.0
100.7286	725654.6875
112.075203	3179358.0
115.086197	27232420.0
115.0961	2049395.0
116.070198	8486901.0
130.932098	640285.5
133.096893	937918.0
139.086502	2564671.0
156.102493	754332.625
157.096893	4240964.0
158.080994	8648569.0
175.107697	3915106.0
200.918304	811615.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121126
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121126
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121126
SCANS=5026
55.054001	591998.125
60.044102	3116381.0
68.049103	556766.6875
70.064796	197350000.0
71.048798	19710690.0
74.0233	12084530.0
87.091698	644430.3125
88.075302	6344386.0
97.075699	4556998.0
98.059799	3199062.0
99.043999	1549133.0
111.0914	1737666.0
112.075302	10242880.0
115.086197	101013104.0
116.070198	33555832.0
117.1287	450718.6875
130.086197	649986.625
133.097	4313218.0
139.086304	5288230.0
140.069199	430072.0
140.9841	503201.8125
157.097107	7703081.0
158.0811	24932650.0
175.107697	3706722.0
180.002899	516727.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121128
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121128
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121128
SCANS=5027
51.691002	577773.1875
60.044201	3640453.0
60.047199	679571.1875
61.235901	764592.875
70.064796	194535696.0
71.048798	19894250.0
74.0233	9160395.0
88.075401	6165427.0
97.075699	4931766.0
98.0597	3089519.0
99.0438	1551787.0
111.090897	1827758.0
112.075401	10981180.0
115.086304	121208000.0
116.070297	38114400.0
133.097	4385121.0
139.086395	6798217.0
141.923904	674076.8125
157.097107	9789018.0
158.0811	32886070.0
175.107605	4933934.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121129
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121129
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121129
SCANS=5028
51.347698	652375.625
53.0811	544865.875
55.054199	766506.3125
60.044102	3295518.0
68.049004	1286720.0
68.724098	665635.625
70.064796	192116704.0
71.044601	1071543.0
71.048798	18981160.0
74.0233	12169830.0
87.091797	634399.375
88.075401	5584857.0
97.0756	4466894.0
98.0597	3440281.0
99.043701	1518247.0
111.091499	1681376.0
112.075302	11279980.0
115.086197	96880928.0
116.070198	30375900.0
133.096802	2620184.0
139.086304	4894256.0
157.097107	6058635.0
158.080994	24521390.0
175.107803	4192923.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121131
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121131
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121131
SCANS=5029
54.813702	535239.6875
60.044102	1885286.0
70.064796	130636200.0
71.048798	12018760.0
74.0233	7117105.0
88.075302	3323797.0
95.774597	547959.0
97.0756	3224289.0
98.059601	2450366.0
111.090897	633354.875
112.075302	7317323.0
115.086098	63271448.0
116.061096	1192680.0
116.070099	21994300.0
133.096603	2431882.0
139.086304	4921617.0
155.892899	549421.875
157.096695	5531399.0
158.080902	15498020.0
175.1073	2700344.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121133
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121133
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121133
SCANS=5030
50.4804	425135.09375
60.044201	616663.125
61.6054	464175.09375
61.629902	485116.90625
70.064796	70161440.0
71.048798	7365678.0
74.0233	4367014.0
74.5672	438150.09375
88.075302	2387941.0
97.075699	1618606.0
98.059502	1390242.0
99.044296	578635.3125
111.0914	790020.1875
112.0672	460601.5
112.075203	3660579.0
115.086197	38780848.0
116.070198	14154910.0
133.097198	1580342.0
139.086105	1931396.0
148.492203	543742.125
157.097107	3175774.0
157.548004	509088.8125
158.080994	10155850.0
175.1073	1733375.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121134
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N~2~-Acetyl-L-ornithine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121134
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121134
SCANS=5031
54.405102	259923.796875
55.605	259033.59375
58.631699	272701.6875
59.912601	279634.1875
61.4165	344683.3125
62.8008	278901.59375
64.891502	331208.59375
70.064903	1753216.0
80.738701	280960.8125
111.091499	424216.8125
112.075302	1214828.0
115.086197	115813600.0
116.07	652734.375
139.068298	507865.40625
139.086304	20948320.0
157.097107	266010800.0
157.647202	378427.59375
158.0811	11500620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121136
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N~2~-Acetyl-L-ornithine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121136
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121136
SCANS=5032
70.064796	2121812.0
105.886902	717590.875
106.765198	675501.625
112.075401	1283219.0
115.086098	114376496.0
139.086197	21420310.0
157.096893	274648608.0
158.0811	11042010.0
194.140594	655827.8125
199.290894	678774.3125
203.6521	690303.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121138
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N~2~-Acetyl-L-ornithine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121138
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121138
SCANS=5033
70.320999	532986.875
74.029999	540437.375
115.086197	60791512.0
139.086304	9366947.0
157.097107	146000096.0
158.080994	6801102.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121140
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N~2~-Acetyl-L-ornithine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121140
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121140
SCANS=5034
55.512001	333077.3125
66.715202	310826.90625
86.585899	341983.59375
110.410301	317440.3125
113.594704	330006.8125
115.086197	11720920.0
134.605194	304676.3125
139.086395	2021103.0
157.097	26997880.0
158.080597	1205901.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121142
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N~2~-Acetyl-L-ornithine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121142
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121142
SCANS=5035
91.608002	65210.910156
115.076698	103702.398438
115.086098	2891538.0
139.085999	495419.59375
157.096893	7300128.0
158.080902	307913.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121144
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121144
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121144
SCANS=5036
52.186699	1080944.0
57.033298	20921340.0
57.0369	3458930.0
58.064899	4981911.0
59.073002	2282683.0
60.080502	72195272.0
60.0844	11586350.0
60.5952	1272353.0
78.229202	1026786.0
84.080498	8041067.0
85.021698	21683920.0
85.028	692804224.0
85.0345	76604648.0
85.037399	25160240.0
103.038902	2714769.0
114.160797	1160325.0
129.079102	2275355.0
130.0103	1209822.0
144.101501	24304720.0
145.049194	88371056.0
145.063507	4549184.0
175.962494	1098390.0
182.506607	1193568.0
191.788803	1182337.0
204.123001	334028192.0
204.146393	10513530.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121146
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121146
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121146
SCANS=5037
57.033298	25028790.0
57.036701	2902127.0
58.065102	7448799.0
59.0732	3473921.0
60.080502	98554832.0
60.0844	16727480.0
76.241402	2478144.0
84.080498	16061190.0
84.369301	2269170.0
85.028	966804928.0
85.0345	103208200.0
85.037399	35030832.0
129.078506	4497423.0
144.101501	28168810.0
145.049194	116613696.0
145.063095	5397010.0
204.123001	457082816.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121147
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121147
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121147
SCANS=5038
52.490601	3096759.0
57.033298	31892540.0
57.036701	4943080.0
58.065102	6305197.0
60.080502	82208312.0
60.0844	11786430.0
84.080399	13244290.0
85.028099	794307776.0
85.0345	77961184.0
85.037399	31223200.0
106.078102	3167691.0
111.453598	3110636.0
117.754799	3061758.0
129.078796	4152565.0
144.101807	24983320.0
145.049301	89142608.0
204.123093	365955904.0
207.518997	3124941.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121149
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121149
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121149
SCANS=5039
57.033298	19944470.0
58.065201	5995708.0
60.080502	64406352.0
60.0844	9748745.0
67.628502	2597241.0
80.323502	2644569.0
84.080399	10367060.0
85.028099	644758720.0
85.0345	65751540.0
85.037399	25002710.0
93.039299	2306638.0
99.219498	2383922.0
129.509995	2566136.0
144.101807	18445760.0
145.049301	81268480.0
149.365799	2704371.0
204.123093	330767616.0
204.157303	9496754.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121150
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121150
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121150
SCANS=5040
57.033298	11720530.0
58.065201	4255729.0
60.080502	55299472.0
60.0844	8031781.0
63.467201	1964339.0
84.080399	7006687.0
85.028099	498438304.0
85.0345	54873760.0
85.037498	19621180.0
117.778397	2406712.0
129.078201	3411729.0
144.101593	17702760.0
145.049301	67677592.0
145.063202	3163624.0
202.100906	407.579987
204.123093	263230400.0
204.146194	8620502.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121152
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121152
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121152
SCANS=5041
60.080502	4341416.0
60.0844	679911.625
62.5327	59090.910156
63.002499	64215.121094
66.102699	67679.867188
70.089104	64465.941406
72.464897	63511.121094
85.028099	69496736.0
85.0345	7276901.0
85.037399	2432831.0
103.039101	127692.796875
103.851097	64178.050781
144.1017	4311469.0
145.049301	50685380.0
145.063507	2332993.0
145.069107	1641405.0
152.710693	63386.800781
204.124496	146266.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121154
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121154
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121154
SCANS=5042
59.2686	399512.8125
60.080601	2495209.0
62.942501	492536.0
64.894897	498096.59375
68.013	420915.59375
78.0867	481815.59375
85.028099	36295640.0
85.034599	3745255.0
118.488197	448535.6875
144.101807	1901370.0
145.049393	31740110.0
145.063599	1435931.0
151.575394	452673.09375
173.495697	1093085.0
194.561996	500136.6875
201.635895	464168.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121156
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121156
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121156
SCANS=5043
52.8685	304170.1875
60.0807	441418.5
62.204601	230688.703125
65.910896	305003.6875
85.028099	5585350.0
85.034401	568186.0
133.917801	272574.90625
145.049301	4385660.0
145.062698	256323.703125
167.780396	241588.296875
173.495804	513413.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121158
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121158
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121158
SCANS=5044
57.033199	25460060.0
58.064899	4909618.0
59.072701	3356336.0
60.080502	85092168.0
84.080498	11565320.0
85.028099	824007616.0
85.074699	1716833.0
101.552803	1745366.0
129.078796	2496043.0
144.101807	18665160.0
145.049194	43052248.0
204.123093	79111904.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121160
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121160
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121160
SCANS=5045
50.6017	1887260.0
57.033199	29037810.0
58.064899	6103502.0
58.8214	1881140.0
60.080399	101542800.0
84.080299	15945800.0
85.028	899908480.0
108.221603	1923807.0
125.549698	2396868.0
129.078705	2269044.0
144.101395	13918000.0
145.049103	39982540.0
163.626694	1944129.0
179.255402	2004926.0
204.122894	80701872.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121162
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121162
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121162
SCANS=5046
57.033298	28829970.0
58.064899	9316148.0
59.072701	3607989.0
60.080502	91769560.0
64.225403	1820929.0
84.080498	15424760.0
85.028099	931498176.0
129.078293	3610348.0
144.101593	20369690.0
145.049301	43261248.0
173.515701	3819986.0
204.123199	74895712.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121164
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121164
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121164
SCANS=5047
57.033298	22371340.0
58.064899	7985340.0
59.0728	3764783.0
60.080502	88534832.0
75.312302	1935143.0
75.775902	2013102.0
79.518204	2139759.0
84.080498	13328520.0
85.028099	873927424.0
88.373299	2036786.0
90.142403	2037966.0
98.752296	1765920.0
101.415298	1812784.0
129.078293	3174195.0
144.1017	21955230.0
145.049393	45425700.0
204.123306	82013152.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121165
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121165
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121165
SCANS=5048
57.033501	26580000.0
58.065102	12314250.0
59.0728	3270936.0
60.0807	109188304.0
80.591797	1949195.0
84.080803	14929930.0
85.028297	1024176000.0
123.314201	1798633.0
129.078903	2787586.0
144.101898	23164330.0
145.0495	53237420.0
149.863907	2031785.0
158.129593	2190133.0
200.333694	1929560.0
204.123306	97819288.0
204.145493	5245698.0
211.708206	2283149.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121167
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121167
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121167
SCANS=5049
60.080601	62910528.0
85.028198	655002176.0
85.8507	2377158.0
89.212997	2197709.0
126.919899	2485013.0
144.1017	27540380.0
145.049393	347821792.0
164.212097	2208337.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121169
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121169
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121169
SCANS=5050
57.792702	2138579.0
60.0774	2803314.0
60.080601	43605088.0
62.996601	2500708.0
71.6912	2445934.0
75.385803	2164519.0
77.820099	2357130.0
85.028198	540190016.0
89.678497	2246108.0
144.1017	22325190.0
145.049393	303720704.0
151.100403	2201539.0
191.763702	2468278.0
199.798599	2185850.0
201.219894	2241111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121170
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121170
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121170
SCANS=5051
60.080601	50613920.0
73.382797	2017588.0
81.322197	2106790.0
85.028099	580222720.0
85.140701	2252960.0
144.1017	24274640.0
145.049301	314867808.0
173.497696	2225427.0
181.675903	2124693.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121172
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121172
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121172
SCANS=5052
52.450199	2231351.0
59.0317	2142775.0
60.080502	48676872.0
60.2229	2187065.0
85.028099	607812288.0
98.082298	2145710.0
113.901001	2271208.0
144.1017	23220950.0
145.049301	326475488.0
173.500107	2462008.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121174
PEPMASS=204.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acetylcarnitine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121174
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121174
SCANS=5053
55.289902	1841914.0
55.751099	1863024.0
60.080601	32831660.0
83.430298	1612207.0
85.028198	399661408.0
115.138702	1660953.0
124.888496	1647298.0
127.676804	2168343.0
144.101593	17513690.0
145.049301	215943696.0
153.624405	1950832.0
163.952896	2203257.0
173.515106	2033747.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121176
PEPMASS=244.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121176
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121176
SCANS=5054
52.018101	63661.320312
52.501202	15771.0
55.0177	140595.0
55.020901	32045.740234
56.370701	15260.80957
57.033298	218497.703125
57.036701	35178.449219
59.049198	22698.839844
61.028301	52582.390625
67.028801	103826.101562
67.033203	31984.330078
68.012802	76367.617188
69.033096	112320.5
69.044502	966834.1875
69.049202	149871.09375
71.012497	91102.992188
71.023903	38329.980469
73.028099	72368.882812
85.028099	132919.5
94.039703	454175.90625
95.023697	3247481.0
95.031303	343461.1875
95.034798	120213.203125
97.028198	45022.109375
111.043404	21374.820312
112.050201	64560180.0
112.059799	5409285.0
112.064201	2290756.0
112.124901	79083.039062
113.0354	20777.769531
113.046204	25982.269531
113.053703	71106.796875
115.038696	52220.550781
133.049194	89779.851562
244.093399	101192.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121177
PEPMASS=244.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121177
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121177
SCANS=5055
50.991199	13975.339844
52.0182	30091.650391
55.017601	82126.742188
55.020901	28386.720703
57.033199	130369.601562
57.036598	18914.529297
57.714001	12531.879883
58.855	15180.889648
59.049099	13797.269531
61.0284	24436.25
67.028702	65360.519531
68.012802	32417.369141
69.033096	57535.25
69.044296	467847.8125
69.049103	58899.871094
71.012398	50064.898438
71.023903	26088.359375
73.027901	56287.789062
85.028	62212.800781
89.4916	12923.959961
94.039597	247983.5
94.047096	32496.929688
95.023598	1656809.0
95.031197	145427.5
95.0345	58747.230469
97.028397	25399.669922
112.050102	33597220.0
112.0597	2375133.0
112.063904	1185992.0
113.034302	35549.839844
113.053902	43646.78125
115.038696	23793.269531
133.049301	39072.128906
146.202896	21817.960938
244.092896	54545.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121179
PEPMASS=244.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121179
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121179
SCANS=5056
52.0182	16087.339844
55.017601	42840.460938
55.020599	17611.039062
57.033298	47783.128906
57.036701	14764.780273
59.038399	8436.580078
61.0284	9184.240234
64.013397	7541.870117
67.029198	18416.980469
68.0131	14060.679688
69.033401	17923.849609
69.044403	199042.59375
69.049202	29288.5
71.012497	21428.869141
72.942398	7853.910156
73.028099	25703.779297
77.330101	7948.669922
85.028	26872.570312
85.033501	9265.549805
90.225304	9859.019531
94.039703	95486.757812
95.023598	689482.8125
95.031197	60951.609375
97.028297	14258.509766
100.975403	8116.540039
112.050201	14557420.0
112.059799	1040213.0
112.064003	496255.90625
113.054497	12518.700195
115.039101	10608.679688
133.048996	28407.220703
140.791107	9191.089844
146.192902	10850.509766
146.202805	13580.919922
146.2229	16299.969727
244.093307	18706.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121181
PEPMASS=244.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121181
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121181
SCANS=5057
50.34	9800.919922
52.0182	87666.578125
55.017799	94783.203125
57.033401	123994.898438
61.0284	26361.669922
67.028999	121851.601562
68.009804	9876.969727
68.013	118315.601562
69.033302	60164.679688
69.044601	1103915.0
71.012604	50887.308594
71.023804	46167.050781
73.028297	34916.210938
85.028297	53645.230469
94.033302	17710.480469
94.039902	471274.0
95.023804	3165179.0
97.028603	19691.640625
111.719597	47310.839844
111.729698	51234.070312
112.0504	45434248.0
112.372704	45515.320312
112.383003	53057.011719
113.054001	47816.828125
115.0383	11544.009766
133.050507	14319.990234
202.077896	917.549988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121183
PEPMASS=244.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121183
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121183
SCANS=5058
50.326199	7885.509766
52.018002	72175.09375
52.495098	9389.669922
55.0177	83028.5625
57.033401	104323.796875
61.0284	16404.179688
67.0289	120628.703125
68.012901	94535.53125
69.033302	52777.589844
69.044502	1062529.0
70.057999	10881.830078
71.012497	38093.390625
71.023903	45227.101562
73.028198	42953.339844
85.028297	49164.21875
94.039703	468331.59375
95.023697	3035471.0
97.028603	9893.030273
111.720398	28446.300781
111.730103	17199.169922
112.050301	48245152.0
112.372002	20497.25
112.381798	30414.580078
113.054001	31994.980469
115.038597	24827.759766
117.454498	11698.839844
173.500107	13405.80957
202.077805	846.349976
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121185
PEPMASS=244.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121185
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121185
SCANS=5059
52.0182	129573.5
55.017799	166425.5
56.272202	92333.132812
57.0331	275333.5
67.028999	172394.90625
68.013	235090.90625
69.044502	1794081.0
94.039597	737839.625
95.023697	6109097.0
112.050201	104197504.0
112.375198	98584.453125
113.054199	142022.796875
217.334503	91238.90625
243.667297	99209.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121186
PEPMASS=244.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121186
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121186
SCANS=5060
52.018002	114811.601562
55.017601	147734.296875
57.033298	189716.59375
65.630501	103758.898438
67.0289	190493.90625
68.013	138417.59375
68.942802	99589.226562
69.033302	107633.703125
69.044403	2031529.0
87.123901	116815.296875
90.942703	88002.296875
91.275902	89917.367188
92.008598	85862.9375
94.039703	843285.6875
95.023598	6001056.0
112.050201	85705584.0
113.0541	110115.796875
126.218002	90053.796875
173.497406	163308.09375
209.914703	97960.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121188
PEPMASS=244.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121188
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121188
SCANS=5061
52.018101	53613.140625
55.0177	56289.941406
57.033298	88761.578125
61.028301	14042.790039
67.025703	8619.889648
67.0289	85118.359375
68.012802	77935.703125
69.033203	49973.601562
69.044403	736299.125
71.012398	21937.880859
71.023804	28669.650391
73.028099	37936.929688
85.028099	31326.910156
94.039703	319722.1875
95.023697	2145011.0
111.7276	16989.939453
112.050201	34338220.0
112.374199	22612.439453
113.053802	44869.820312
115.038101	12756.589844
128.080002	9090.030273
133.0504	12076.959961
202.077805	758.630005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121189
PEPMASS=244.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121189
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121189
SCANS=5062
94.040199	10866.660156
95.023598	40558.789062
111.043404	11117.580078
111.727997	12727.259766
112.050201	33032460.0
112.2397	11176.610352
112.382004	11232.19043
113.053596	36595.640625
149.911102	12152.679688
202.2621	8987.959961
202.283493	9963.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121191
PEPMASS=244.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121191
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121191
SCANS=5063
65.637901	8080.180176
86.095901	11064.669922
95.023598	47906.03125
111.719398	23773.949219
111.728996	15670.429688
111.912804	11609.830078
112.050201	34218960.0
112.244499	12302.969727
112.372704	15230.889648
112.382004	19597.929688
113.053902	20743.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121193
PEPMASS=244.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121193
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121193
SCANS=5064
66.0578	8212.709961
72.614899	8629.490234
79.686897	7615.25
93.480301	10068.05957
95.023804	38705.089844
111.892998	11387.5
112.050301	27150190.0
112.379601	11081.5
113.053902	36652.539062
235.984207	11520.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121195
PEPMASS=244.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121195
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121195
SCANS=5065
95.023903	14597.30957
111.340202	8409.360352
111.913597	8890.709961
112.050201	14325300.0
113.0541	9969.80957
136.355392	8109.959961
161.431	9376.959961
195.224503	9136.669922
227.216507	8235.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121197
PEPMASS=244.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121197
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121197
SCANS=5066
67.611504	7656.580078
108.388199	8810.219727
112.050201	5063573.0
154.156403	9083.120117
166.5952	8360.30957
204.205505	8184.470215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121199
PEPMASS=252.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyadenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121199
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121199
SCANS=5067
57.033501	4936452.0
69.033096	7864131.0
69.037201	3585545.0
71.048698	10169850.0
73.028099	22639990.0
81.033699	5720957.0
94.039703	18954500.0
95.383301	2549090.0
99.0438	26948760.0
109.050903	5787051.0
112.0504	3519410.0
112.519699	2627906.0
117.054199	64830112.0
117.064499	5089048.0
119.034897	49619192.0
136.061493	2348827904.0
136.074295	121310600.0
136.079605	76029048.0
137.045395	51735272.0
137.058197	3636351.0
252.109299	76062712.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121201
PEPMASS=252.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyadenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121201
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121201
SCANS=5068
51.622398	3415163.0
57.0336	5987118.0
65.086998	2560125.0
69.033203	9771675.0
71.048897	10787650.0
73.028198	24751040.0
75.302597	2709715.0
81.033501	6235651.0
94.039703	20437580.0
97.744499	3202201.0
99.043701	27610190.0
103.182899	2592144.0
109.050903	4896484.0
117.054298	66955940.0
119.035004	57493520.0
136.0616	2225967104.0
136.074402	113778704.0
136.079697	75323480.0
137.045593	55581420.0
144.089005	2897540.0
192.237305	2999282.0
252.109406	70335280.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121203
PEPMASS=252.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyadenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121203
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121203
SCANS=5069
53.4198	3602583.0
55.839199	4770015.0
57.033298	3940650.0
67.321404	3686616.0
69.033501	8977478.0
71.048798	12670490.0
73.028198	22566270.0
81.0336	7165009.0
94.039703	17959640.0
99.043602	30455900.0
117.054199	59190740.0
119.034798	53324180.0
136.061493	2354135040.0
136.074295	116822000.0
136.079605	78725128.0
137.045395	47792620.0
137.614899	4269974.0
154.514008	3828866.0
173.477402	6815646.0
252.109207	70803104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121205
PEPMASS=252.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyadenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121205
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121205
SCANS=5070
69.033401	6074059.0
71.049301	7028347.0
73.028198	16964380.0
73.032799	5211806.0
74.198601	3557814.0
81.033501	6501184.0
94.039803	11227530.0
99.0438	24261990.0
110.763298	4021852.0
117.054298	49539000.0
119.034897	32671410.0
127.3396	3848558.0
130.316605	4230723.0
136.0616	1694669952.0
136.074402	86366976.0
136.079697	56535640.0
137.045502	40755528.0
175.736694	4145074.0
177.301605	3904285.0
252.109207	49879080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121206
PEPMASS=252.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyadenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121206
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121206
SCANS=5071
69.0336	5828624.0
71.049301	3678914.0
73.028099	7690860.0
81.033401	2774984.0
94.040199	5328434.0
99.043999	7073312.0
117.054298	20564620.0
119.034798	14609450.0
136.0616	670715904.0
136.074295	35144592.0
136.079697	21987140.0
137.045593	14195280.0
152.456299	2602430.0
243.292694	2907361.0
252.109299	25895120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121208
PEPMASS=252.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyadenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121208
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121208
SCANS=5072
53.038601	2235289.0
57.033401	2891352.0
69.033302	6244771.0
71.048897	7487361.0
73.028198	11637190.0
81.033203	4430997.0
94.039902	2894044.0
99.0438	16388690.0
109.0513	1428726.0
117.054398	30844300.0
118.652603	962362.3125
119.035103	8005312.0
136.0616	550999296.0
137.0457	9115860.0
137.065002	993118.3125
157.671997	1017355.0
164.052307	1023899.0
200.176407	1166969.0
252.109497	3859522.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121210
PEPMASS=252.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyadenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121210
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121210
SCANS=5073
53.038502	1773888.0
56.921101	1296292.0
57.033298	3565624.0
57.616402	1359152.0
59.347698	1342665.0
69.033302	7563954.0
71.048897	9033707.0
73.028198	12492840.0
81.033203	4738468.0
81.052803	1232534.0
94.039497	3938950.0
97.913803	1544611.0
99.0439	16460260.0
109.051003	1576046.0
110.384102	1283310.0
117.054398	30864790.0
119.035103	18073040.0
136.0616	626512896.0
136.504807	1275947.0
137.045593	14680300.0
220.808701	1381061.0
252.108902	3540627.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121212
PEPMASS=252.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyadenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121212
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121212
SCANS=5074
53.038502	2998658.0
57.033298	3469459.0
69.033203	8746244.0
69.037102	1975056.0
70.493103	1447059.0
71.048798	10767180.0
73.028099	16250940.0
81.033203	3534494.0
82.316597	1419051.0
83.442802	1365903.0
93.217003	1434733.0
94.039803	5112493.0
99.0438	15278980.0
101.446404	1339205.0
109.051102	2490546.0
110.738602	1404758.0
115.572502	1439731.0
117.046097	2104964.0
117.054298	31101400.0
119.034897	14338860.0
136.061493	590719232.0
137.045502	15815170.0
252.109604	3300294.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121214
PEPMASS=252.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyadenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121214
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121214
SCANS=5075
53.038601	2754479.0
57.033401	3738649.0
69.033302	8318849.0
71.048897	10389000.0
73.028198	16045860.0
81.033096	5399592.0
86.887802	1147107.0
94.039703	4122578.0
99.0438	15627620.0
109.051102	2084829.0
117.054398	36091472.0
119.035202	14695080.0
120.425598	1134333.0
136.0616	628464320.0
137.0457	12506180.0
137.065002	1177046.0
198.414307	1264899.0
252.108902	3108841.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121216
PEPMASS=252.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyadenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121216
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121216
SCANS=5076
53.038502	3011579.0
57.033401	2644092.0
69.033096	9749416.0
71.048897	10601650.0
73.024597	1121183.0
73.028099	13835110.0
81.033203	4986035.0
94.039703	6235025.0
99.0438	14449440.0
109.050598	1433086.0
117.054298	30611140.0
119.035004	14855310.0
136.061493	551528576.0
137.045502	14455540.0
173.500504	1284080.0
201.651993	1160916.0
210.376007	1055885.0
233.011398	1310669.0
246.052704	1208680.0
252.110001	2289695.0
254.706696	1180932.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121218
PEPMASS=252.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyadenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121218
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121218
SCANS=5077
75.322701	1164370.0
135.798492	1332066.0
135.831604	1908098.0
135.8414	3957144.0
135.856705	12158490.0
136.061493	822683328.0
136.248001	1433659.0
136.259293	2919041.0
136.274994	12886460.0
136.286407	2123071.0
154.863205	1361163.0
173.497696	1659582.0
237.412094	1357960.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121220
PEPMASS=252.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyadenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121220
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121220
SCANS=5078
64.697701	952161.875
65.200203	933060.625
68.012901	893368.8125
81.129204	1136153.0
116.764801	937061.1875
117.054497	1364561.0
136.061493	869812480.0
227.043396	1091082.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121222
PEPMASS=252.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyadenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121222
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121222
SCANS=5079
64.574501	916051.8125
92.593903	1079615.0
123.105797	935248.3125
128.940903	1166898.0
135.853699	8093071.0
136.061493	739756032.0
136.262497	2733487.0
136.277405	6963008.0
136.288101	1174456.0
179.090805	1015096.0
186.269196	978181.3125
247.146301	966433.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121224
PEPMASS=252.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyadenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121224
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121224
SCANS=5080
88.209396	1233628.0
94.453499	1261460.0
135.848007	1489486.0
136.061401	680966080.0
136.263702	1082335.0
162.196503	1256227.0
207.001007	1051634.0
209.295593	1298014.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121226
PEPMASS=252.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyadenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121226
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121226
SCANS=5081
76.6847	980684.3125
117.054703	1403425.0
136.061401	652476416.0
185.870407	1438595.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121227
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121227
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121227
SCANS=5082
62.059399	16923.279297
67.355598	20273.630859
93.657898	16542.089844
115.054802	21389.949219
124.024597	17053.279297
128.061798	70233.421875
141.069595	74571.867188
152.061707	2078044.0
152.076797	88342.046875
152.082901	64069.570312
165.069595	2092050.0
165.093796	61886.429688
166.077393	722098.875
167.085297	11445080.0
167.102295	414096.8125
167.109802	360893.3125
168.088806	87496.632812
169.064301	107672.898438
173.476898	35167.539062
179.060196	23889.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121229
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121229
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121229
SCANS=5083
54.719898	15920.209961
60.660198	17968.960938
79.1623	14369.549805
115.0541	22983.470703
128.061905	53583.351562
141.069199	53533.75
146.156693	15051.799805
152.061798	2210194.0
152.076904	86720.976562
152.083206	73640.382812
165.069595	2242493.0
165.0867	84752.851562
165.093597	62454.691406
166.077393	815627.875
167.085297	11225580.0
167.102402	421518.1875
167.109695	333379.6875
168.088394	97850.3125
169.064499	106446.703125
179.060501	31978.859375
256.266113	18177.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121231
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121231
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121231
SCANS=5084
60.062199	17663.039062
75.429199	19928.070312
102.0467	17795.460938
128.062103	41296.070312
141.069794	94445.148438
152.061905	2116033.0
152.076996	88810.828125
152.083099	61634.738281
165.069794	2105571.0
165.093903	60408.371094
166.077499	751207.5
167.085403	12007620.0
167.102402	451342.8125
167.109894	386374.0
168.088898	118845.296875
169.064697	122672.796875
179.059601	49001.378906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121233
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121233
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121233
SCANS=5085
76.490303	15991.830078
80.782303	15732.219727
115.054802	22803.140625
117.183197	14848.480469
128.062393	44375.820312
141.069702	69146.476562
152.061996	1918455.0
152.077103	71512.09375
152.083496	69491.609375
165.069794	2024255.0
165.086899	83897.546875
165.094299	50664.929688
166.077606	621107.625
167.085495	10709970.0
167.1026	411905.59375
167.110001	343285.40625
168.088806	72809.210938
169.064499	94601.96875
173.943695	19933.0
179.060104	49139.019531
182.819901	19052.039062
208.636597	18018.160156
214.150803	20426.150391
256.262299	19169.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121235
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121235
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121235
SCANS=5086
53.552799	14916.519531
56.3246	18268.929688
67.196503	16414.150391
78.682899	17269.970703
82.745796	14368.219727
95.373398	14287.05957
97.139801	18392.990234
128.061905	46667.359375
141.069794	82848.046875
152.061798	2377214.0
152.076797	105390.101562
152.083298	69203.75
153.066193	17330.699219
163.626099	15255.820312
165.069702	2377995.0
165.094406	83164.132812
166.077393	755191.375
167.085297	13354790.0
167.102402	511587.1875
167.109802	426811.09375
168.088501	97326.46875
169.064606	111301.0
179.059601	54849.109375
188.693298	18593.259766
214.768097	16886.109375
256.169312	20545.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121237
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121237
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121237
SCANS=5087
88.075302	551859.3125
115.055	352467.40625
152.061005	307824.1875
165.070297	1021025.0
166.078705	440805.0
167.085495	357960992.0
167.102493	14000770.0
167.110001	11454100.0
168.088593	1060239.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121239
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121239
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121239
SCANS=5088
66.249496	571505.5
67.196701	527434.8125
67.754204	536232.375
88.075401	1468717.0
89.051804	615539.0
97.411499	607236.375
132.182999	698442.0
152.0625	923835.1875
165.070404	1745741.0
167.085403	498792992.0
167.102493	20550250.0
167.110001	15226340.0
168.089706	1174085.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121241
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121241
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121241
SCANS=5089
66.263298	588949.375
77.864998	654412.875
84.299301	713325.125
88.075401	1059532.0
130.240005	602224.875
141.341293	620982.375
165.070099	1143203.0
167.085403	379697600.0
167.102402	15286860.0
167.109894	11978960.0
168.088593	2537055.0
207.885406	617110.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121242
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121242
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121242
SCANS=5090
70.095802	655082.8125
89.1408	540000.125
130.492004	566084.8125
165.070801	1175667.0
167.085495	307496800.0
167.102493	11434520.0
167.110107	10092020.0
168.089996	1293773.0
229.500793	621645.3125
266.891693	611654.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121244
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121244
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121244
SCANS=5091
69.401199	360239.5
70.319099	333716.90625
85.4636	349379.8125
86.405502	341970.0
104.7202	401047.8125
115.260902	427284.6875
157.079697	344321.3125
165.070908	714327.625
167.085403	133940496.0
167.102402	5176334.0
167.109894	4299020.0
168.089401	897403.6875
240.456604	415674.8125
241.286804	385294.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121246
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121246
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121246
SCANS=5092
55.312901	1817202.0
79.557404	1870136.0
83.864998	2057798.0
115.054398	2218059.0
128.061905	5865402.0
141.069397	8532804.0
152.061798	232756800.0
165.069702	227523104.0
166.077499	72925376.0
167.085297	1022929984.0
169.064606	12349220.0
179.060699	2109345.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121248
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121248
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121248
SCANS=5093
67.496498	1765990.0
71.651901	1498010.0
86.445702	1726308.0
86.559799	1753230.0
88.075302	2061243.0
119.618202	1641961.0
128.062103	3393761.0
141.069595	8795127.0
152.061996	209871504.0
165.069794	196835104.0
166.077606	67721504.0
167.085297	1025628032.0
169.064804	9283377.0
179.061005	2140562.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121250
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121250
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121250
SCANS=5094
50.4977	2366430.0
65.442001	1987087.0
73.2127	2417316.0
78.759499	2198584.0
80.431503	2295575.0
105.2789	2006988.0
115.0541	4037681.0
128.062195	9249297.0
141.069901	10615200.0
152.062103	263792192.0
165.070007	238713296.0
166.077805	81012752.0
167.085495	1107330944.0
168.0896	2898257.0
169.064697	12141250.0
179.059799	3316333.0
240.073898	2169535.0
245.429398	2054384.0
246.222305	2447305.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121251
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121251
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121251
SCANS=5095
51.202801	2028619.0
56.321899	2335230.0
59.877102	2925622.0
67.450401	2238166.0
79.313202	2120076.0
88.075897	2822879.0
105.4123	2302766.0
125.245499	2511565.0
128.062195	7521485.0
141.069794	8892834.0
147.868896	2135998.0
152.062103	268225104.0
165.057007	3643409.0
165.070007	256542896.0
166.077698	91146192.0
167.085495	1227058048.0
168.088196	2674224.0
169.064697	14142230.0
179.060196	3171130.0
186.822296	2242072.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121253
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121253
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121253
SCANS=5096
69.159302	2040737.0
70.308701	1987205.0
88.075401	4767129.0
94.4561	1725773.0
115.556297	1999098.0
128.061996	5422286.0
128.149994	1991348.0
136.9991	2174571.0
141.069595	7493083.0
145.898804	1951453.0
152.061905	275246304.0
165.069794	264023200.0
166.077698	83842512.0
167.085403	1458883968.0
169.064697	13858270.0
179.060303	4725429.0
224.263397	2411128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121255
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121255
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121255
SCANS=5097
84.965401	2925185.0
88.0755	7724757.0
89.257103	2841786.0
90.470703	2829633.0
93.693001	3108136.0
121.9739	3232633.0
165.070007	5047651.0
166.804596	24592220.0
167.085403	1960451968.0
167.376907	19003340.0
227.121704	3354264.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121256
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121256
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121256
SCANS=5098
88.0755	7516174.0
97.596298	3138841.0
109.18	3237793.0
165.069107	6442418.0
166.800201	5377261.0
167.085297	2176271104.0
167.365601	4069993.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121258
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121258
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121258
SCANS=5099
69.132896	3232670.0
70.055099	3770461.0
76.410797	3485448.0
77.237099	3714118.0
78.074501	3945086.0
78.334297	3875650.0
87.136398	3174123.0
88.075401	6903720.0
162.675995	3623414.0
167.085205	1887366016.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121260
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121260
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121260
SCANS=5100
70.637901	3368507.0
88.075203	4327644.0
167.085297	2091911040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121262
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=diphenhydramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CCOC(c1ccccc1)c2ccccc2
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121262
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121262
SCANS=5101
66.542999	2871474.0
82.823898	3384685.0
88.075302	5000616.0
143.625504	3203046.0
167.085297	1410770048.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121264
PEPMASS=428.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121264
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121264
SCANS=5102
69.0336	17469.470703
97.028198	390304.90625
97.036003	33067.140625
98.984497	13169.599609
119.035004	61809.941406
127.411499	8502.099609
127.722198	8149.970215
136.061707	10843320.0
136.074493	543188.8125
136.079697	371951.5
137.045593	81669.898438
137.057404	29411.609375
137.064896	86048.023438
140.740601	8607.650391
148.063004	17575.439453
149.070297	9917.44043
159.066696	12272.349609
176.0952	10828.900391
178.072205	69473.070312
186.077606	11979.219727
214.072403	32686.429688
216.029297	16560.669922
232.082993	74657.773438
250.093994	36816.089844
327.251495	9658.150391
330.059204	36375.230469
348.071411	680146.5
349.074402	14696.980469
428.037689	589882.125
429.043396	14159.469727
431.682587	9277.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121266
PEPMASS=428.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121266
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121266
SCANS=5103
55.029499	11378.280273
61.951	7872.990234
69.033401	17989.369141
69.2565	6898.939941
78.544403	7955.569824
97.028099	379723.90625
97.036003	33600.96875
98.984299	15133.589844
110.140297	8147.649902
119.035004	46427.199219
135.053802	9605.55957
136.0616	10739110.0
136.074402	566122.875
136.079697	354553.1875
137.045502	63511.460938
137.057205	29089.619141
137.064697	95176.5
146.223602	14076.69043
148.061493	21337.439453
178.072296	56392.96875
187.061005	12764.639648
204.087402	14383.740234
214.072601	21976.009766
216.028702	14229.629883
232.082993	76481.953125
250.093399	27493.199219
253.969193	8288.330078
259.614502	8027.879883
262.9599	8813.780273
310.73761	7782.100098
330.060303	46760.78125
348.071198	654478.875
349.072906	13541.709961
428.037598	561431.625
429.040405	12075.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121268
PEPMASS=428.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121268
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121268
SCANS=5104
55.029598	8213.299805
69.033699	15750.429688
71.743896	7243.200195
72.879501	7092.810059
81.020401	8091.930176
97.028198	368922.0
97.036102	31955.509766
98.984398	12340.580078
119.035004	48485.558594
136.061707	11096620.0
136.074493	587378.8125
136.079803	360836.09375
137.045593	75591.8125
137.064896	110321.296875
146.201401	12838.709961
148.061905	22391.009766
149.069504	8768.639648
173.478302	15153.759766
178.072296	61042.460938
178.949493	9107.459961
180.583206	9165.44043
186.077805	14611.959961
187.061295	13711.429688
214.072403	38490.878906
216.028595	26500.789062
217.293198	7690.859863
221.003403	8373.150391
232.083206	89964.929688
250.093796	28349.640625
324.60321	8747.799805
330.061096	33054.910156
348.071503	661918.625
349.075104	17641.880859
405.325012	9407.589844
428.037994	582211.625
429.041504	16217.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121270
PEPMASS=428.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121270
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121270
SCANS=5105
69.033401	18528.789062
79.7911	7990.5
96.330498	7981.720215
97.028099	344810.40625
97.035797	26246.740234
98.984299	10881.709961
119.034897	53703.078125
135.053696	10204.660156
136.061493	10161070.0
136.074295	534516.625
136.079605	323210.1875
137.045502	91195.453125
137.057205	28777.830078
137.064896	82628.671875
148.061996	21794.019531
149.069199	8105.200195
178.072006	74274.078125
204.088196	20124.730469
214.072495	31974.929688
216.027496	23125.800781
232.082993	85168.5
250.093307	31487.919922
330.059204	28991.960938
348.070892	654810.875
428.037292	608434.3125
429.037811	24743.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121271
PEPMASS=428.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121271
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121271
SCANS=5106
53.633099	3337.100098
97.028198	17338.669922
133.321503	3993.939941
136.061493	402268.6875
326.230988	4414.209961
375.494598	3897.169922
412.787109	4413.819824
412.851288	4397.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121273
PEPMASS=428.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121273
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121273
SCANS=5107
57.724499	3589.929932
97.027901	24267.050781
116.758202	4009.889893
136.061295	388467.40625
173.516495	6697.430176
176.152496	3652.810059
279.639893	3930.209961
348.071991	4638.609863
412.780701	3262.25
412.863586	4949.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121274
PEPMASS=428.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121274
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121274
SCANS=5108
54.469601	3137.939941
65.362602	3339.639893
68.401398	3125.959961
72.852501	3532.52002
97.028099	15736.080078
115.0186	3407.790039
136.061707	404999.0
140.706894	3461.780029
144.158798	3933.429932
348.072205	4950.569824
412.905212	5256.930176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121276
PEPMASS=428.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121276
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121276
SCANS=5109
52.632599	3642.610107
57.089298	3327.290039
65.494301	3218.290039
66.051598	3416.280029
70.597298	4107.330078
72.146797	3941.98999
79.599899	3375.540039
97.028099	16522.509766
103.532204	3078.22998
111.072197	3537.360107
136.061401	392162.0
161.295593	3606.97998
245.325806	3450.77002
376.735199	4802.430176
412.910797	5503.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121278
PEPMASS=428.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121278
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121278
SCANS=5110
97.028099	16117.280273
105.542297	3679.530029
136.0616	393215.8125
179.653397	4073.360107
211.128006	3559.570068
238.777802	3585.399902
270.974915	4155.209961
412.357208	6335.149902
412.412811	4250.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121280
PEPMASS=428.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121280
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121280
SCANS=5111
127.239502	2516.98999
136.061493	283949.59375
156.559998	3138.969971
160.264008	3247.97998
162.957108	3126.580078
230.951096	3349.550049
232.082794	10728.30957
330.060791	6114.370117
331.390503	3927.52002
348.071594	171503.90625
409.88681	6220.779785
409.950012	5124.97998
438.697998	3855.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121281
PEPMASS=428.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121281
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121281
SCANS=5112
122.7994	3024.310059
133.539505	2718.209961
135.195908	2882.51001
136.061493	274025.3125
173.515396	3808.459961
232.082397	12250.30957
298.213593	4137.47998
330.056885	4725.709961
348.071411	165625.296875
409.935791	4048.149902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121283
PEPMASS=428.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121283
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121283
SCANS=5113
133.910904	2997.600098
136.061493	262666.8125
232.083893	8818.629883
241.360306	3752.320068
324.610413	3984.600098
330.060303	6702.129883
348.071503	166412.203125
409.890503	4653.220215
409.951599	6518.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121286
PEPMASS=428.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121286
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121286
SCANS=5114
123.105103	2959.850098
136.061493	282847.5
182.277298	3068.340088
222.444702	3500.870117
232.082001	10798.650391
281.102997	3913.100098
330.062592	7981.509766
348.071594	169611.90625
409.872894	6493.680176
410.455414	4317.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121287
PEPMASS=428.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121287
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121287
SCANS=5115
125.473701	2664.669922
136.061493	262800.0
183.579102	3216.320068
232.082596	12908.240234
330.062592	5691.759766
348.071686	167770.296875
409.853088	6341.149902
409.910095	5727.970215
413.574097	3317.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121289
PEPMASS=251.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=deoxyuridine - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121289
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121289
SCANS=5116
58.844101	95274.898438
63.502602	119046.101562
75.964401	109897.703125
79.112503	108892.703125
118.4245	119085.0
135.016296	9882630.0
135.028595	426340.5
135.034103	381871.09375
139.036407	944353.3125
139.738403	118755.703125
153.026794	167838.09375
165.5392	109660.101562
173.475296	522174.3125
221.086594	106208.898438
251.063995	6282111.0
252.503204	123375.398438
257.7435	139449.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121291
PEPMASS=251.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=deoxyuridine - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121291
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121291
SCANS=5117
58.014702	86206.25
135.016296	10154910.0
135.0289	494870.3125
135.034195	335624.8125
139.036407	1071235.0
153.026596	267718.59375
201.108902	96468.4375
251.064194	6308348.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121292
PEPMASS=251.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=deoxyuridine - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121292
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121292
SCANS=5118
135.016296	10886330.0
135.0289	585113.6875
135.428696	116704.296875
139.036301	1286227.0
153.027206	350303.3125
173.496307	659683.125
251.063995	6811276.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121294
PEPMASS=251.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=deoxyuridine - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121294
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121294
SCANS=5119
57.2244	121168.703125
86.436798	141725.59375
118.821098	120301.296875
130.212708	129204.898438
135.016205	8059598.0
135.028595	432562.8125
138.336105	127262.0
139.036194	1056116.0
153.027695	283212.90625
173.496597	693175.375
175.071701	140215.40625
183.968796	126181.0
216.079803	144884.296875
239.593307	129252.398438
251.063995	4620859.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121295
PEPMASS=251.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=deoxyuridine - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121295
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121295
SCANS=5120
53.020599	125430.601562
69.384399	140367.703125
100.213898	127191.296875
108.071701	130736.898438
135.016296	6232136.0
135.028793	238476.09375
139.036499	555473.3125
144.072296	150789.90625
153.027298	208664.40625
251.064102	3344672.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121297
PEPMASS=241.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Anserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121297
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121297
SCANS=5121
54.034	282603.3125
55.017899	245356.0
55.041698	216965.90625
55.054298	158276.0
56.049301	763101.5
58.065102	447375.6875
58.0681	197595.09375
59.060101	1025555.0
66.033501	429885.6875
66.693802	145529.09375
67.041298	877494.875
68.049202	6549357.0
68.053802	824153.875
72.044098	1188281.0
73.931801	168820.40625
80.049103	639596.625
81.044502	1120031.0
82.064796	1665619.0
83.059998	2697891.0
84.044296	203985.5
89.071198	363145.8125
90.055	149970.703125
94.651604	164187.296875
95.059998	12733680.0
95.067596	995011.375
95.071098	485307.0
96.067802	32676090.0
96.0756	2693317.0
96.078903	1092856.0
97.075699	9843565.0
97.083397	768353.875
97.087196	320930.1875
99.055397	269542.8125
107.060097	2690761.0
109.075699	84119720.0
109.085098	5843393.0
109.088898	2919833.0
110.071098	796451.375
110.078796	203088.90625
111.055	2307788.0
112.038902	907665.375
112.086899	240206.5
115.086899	285606.6875
116.3592	198098.796875
116.874397	174366.0
121.076599	320231.1875
122.0718	406585.1875
123.091103	647614.375
124.086601	6372629.0
124.097702	348555.40625
125.070602	1713716.0
126.102303	26228980.0
126.1138	1406665.0
126.118599	1045311.0
133.075897	753106.6875
134.071899	317760.09375
135.055099	4500480.0
135.067398	223945.09375
136.087097	394722.0
148.086899	617259.125
150.102295	4204991.0
151.0867	575986.375
152.081696	545700.3125
152.648895	195303.59375
153.065598	16547030.0
153.080994	685365.375
154.0737	194154.796875
156.076004	270370.09375
156.321304	195518.203125
166.097504	503474.3125
166.112503	162976.703125
168.113098	5031186.0
170.092194	33307350.0
170.118103	1043552.0
178.098404	231238.90625
179.128998	2382008.0
180.113007	5100195.0
180.131805	242508.0
194.0923	1602135.0
195.126999	180514.09375
195.625504	164482.5
197.139496	8860160.0
198.3172	164921.59375
212.102905	3049534.0
223.119202	1124944.0
224.102997	7725395.0
227.4776	208284.203125
241.129501	131544600.0
241.173401	3578474.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121299
PEPMASS=241.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Anserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121299
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121299
SCANS=5122
54.033798	1022404.0
56.0495	1230848.0
58.065201	837215.3125
59.060299	1239128.0
66.773201	660320.625
67.041702	1101460.0
68.049301	8285785.0
68.054001	1438521.0
72.044403	1086230.0
75.298698	646533.125
78.307404	668159.5
81.044502	1246943.0
82.064903	2525395.0
83.060097	3411129.0
95.060097	17149360.0
96.067902	44392592.0
96.075699	3972759.0
97.075699	12616530.0
107.060303	3648488.0
109.075798	119432200.0
109.085098	8198314.0
109.088997	4035495.0
110.071602	970065.8125
111.054901	2444170.0
112.039597	1546853.0
124.0868	9082201.0
125.0709	2787695.0
126.102402	36728808.0
126.113701	1655808.0
135.055206	5212099.0
136.087906	819744.0
136.792892	578275.375
140.542007	623890.875
148.087402	819509.375
150.102402	7010579.0
153.065704	22157940.0
153.080795	847061.8125
154.888107	697512.6875
168.113098	6979937.0
170.092407	43304380.0
179.129303	2528250.0
180.113098	7483310.0
194.092407	2527395.0
197.139893	10705960.0
212.103195	4449332.0
224.103394	9756833.0
241.1297	173923296.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121301
PEPMASS=241.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Anserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121301
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121301
SCANS=5123
59.060398	1100408.0
62.103802	839299.3125
67.041801	933081.625
68.049103	4597167.0
78.665298	1013961.0
81.044899	1130090.0
82.0653	1376723.0
83.060402	2279560.0
95.060097	11776120.0
96.067902	27093790.0
96.0756	2124690.0
97.075798	8509292.0
107.059898	2334289.0
109.075699	74423872.0
109.085098	5418349.0
109.089401	2302932.0
111.055496	1764635.0
112.039803	991007.0
118.203003	727277.3125
124.086601	5327313.0
125.071404	1420665.0
126.102402	20806410.0
126.113602	1010669.0
135.054901	3908760.0
148.087601	785929.375
150.102402	3841597.0
153.065704	14131950.0
168.113205	3378739.0
170.0923	29975610.0
179.129807	1803616.0
180.113297	3826826.0
194.093094	1835781.0
197.139603	5618147.0
207.683899	827014.6875
212.102905	3188712.0
223.119293	781461.3125
224.102905	5445612.0
241.1297	112403296.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121303
PEPMASS=241.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Anserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121303
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121303
SCANS=5124
68.049103	2003251.0
71.110001	635923.625
73.6437	697831.3125
83.060402	980460.125
83.486	647840.375
89.834198	644289.0
95.060097	4169730.0
96.067802	9807195.0
97.0756	2916908.0
107.060303	810936.625
109.075699	24224740.0
109.084999	1790627.0
111.055603	689710.6875
124.0867	2123035.0
126.102203	8305363.0
135.055405	804906.125
141.005005	751968.1875
143.710098	811766.375
153.065796	4785434.0
168.113098	1018015.0
170.092194	8185780.0
173.498001	606848.875
180.113098	2071725.0
197.139206	2270723.0
212.103699	928826.0
224.102707	2215547.0
241.129395	36244672.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121304
PEPMASS=241.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Anserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121304
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121304
SCANS=5125
54.033901	25173.230469
56.049198	34567.519531
58.065102	21043.669922
59.0602	42792.410156
66.033897	14680.089844
67.041298	36392.730469
68.049103	311837.3125
68.053703	44704.429688
68.458397	10928.75
70.064903	17444.880859
72.043999	45779.539062
80.049202	32945.789062
81.044403	39200.121094
82.064697	72065.4375
83.059998	169366.90625
89.0709	16521.160156
95.059998	639725.125
95.067596	52682.160156
96.067802	1656859.0
96.0756	136199.203125
96.078903	62219.558594
97.0756	498488.6875
97.083397	41779.238281
98.2015	9852.209961
99.055397	11741.570312
107.060097	136581.90625
109.0756	4380065.0
109.084999	303574.8125
109.088799	146886.796875
110.070801	36332.589844
110.0783	12054.330078
111.054901	119416.898438
112.039001	63741.339844
121.0765	22048.890625
122.071198	22888.009766
123.091698	31100.060547
124.086601	649252.875
124.097702	31363.289062
125.070503	109588.0
126.102203	1343140.0
126.1138	72165.046875
126.1185	45823.25
133.075607	29989.5
135.054993	217012.40625
136.086807	45669.609375
137.018707	46659.539062
138.102905	15604.839844
148.086899	44627.671875
150.102295	208533.296875
151.086197	33298.710938
152.082504	25779.759766
153.065598	865089.8125
153.080994	38682.558594
156.076904	15399.820312
160.087296	17925.199219
166.097504	20814.109375
168.113007	221398.796875
170.092194	1628002.0
170.117905	50266.089844
173.476196	24887.740234
178.097305	25337.970703
179.128998	105811.5
180.113007	235380.796875
188.924194	12387.459961
194.092194	90815.859375
195.123901	36548.949219
197.139496	387115.90625
198.087204	14433.400391
206.0923	11844.740234
212.102905	160853.703125
223.119095	51473.179688
224.102905	442419.40625
241.129395	6630862.0
241.173203	177260.203125
242.1315	18304.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121306
PEPMASS=241.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Anserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121306
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121306
SCANS=5126
54.033798	183643.203125
55.054199	185949.40625
56.0494	630365.375
58.065102	439263.40625
59.0602	712713.625
66.033897	280142.8125
67.041496	936747.625
68.049301	5444645.0
68.081299	181858.59375
69.547501	154494.203125
69.6194	177911.40625
72.044296	689716.375
77.669296	176208.09375
80.0494	360086.90625
81.044502	829452.3125
82.065002	1293162.0
83.060204	2097004.0
86.059898	191702.90625
88.559502	159381.0
89.1222	172807.0
92.049698	218343.90625
95.060204	9239153.0
96.068001	23142970.0
97.075798	7012968.0
99.055397	176952.90625
107.060303	1976585.0
109.075897	58481380.0
110.071198	491981.09375
111.055199	1463350.0
112.038803	388471.5
112.0867	207204.296875
115.674103	162476.703125
117.645699	186584.09375
121.076202	304547.0
123.092102	252250.5
124.086899	4134406.0
125.0709	1507533.0
126.102402	16570080.0
133.075302	252063.796875
135.055206	2302776.0
136.086807	273509.3125
137.880295	199577.09375
139.595398	185319.40625
148.086899	446252.5
150.102493	2568827.0
151.086807	218432.796875
152.081696	525530.125
153.065796	8442720.0
166.097	213858.5
168.113098	3061581.0
170.0923	16414830.0
179.128998	1192520.0
180.113007	2281163.0
194.092194	549298.6875
197.139801	3234275.0
212.102997	1188772.0
223.117996	263953.59375
224.102798	1937333.0
241.129395	20062670.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121308
PEPMASS=241.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Anserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121308
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121308
SCANS=5127
56.049198	903323.375
58.065102	559437.375
59.0602	1232304.0
67.041496	1180845.0
68.049301	8091721.0
72.044197	1294777.0
81.044601	950741.875
82.065002	1330459.0
83.060204	2828787.0
83.817001	401563.59375
91.907204	404443.5
95.060097	13613580.0
96.068001	32841370.0
97.075798	10407910.0
107.060204	2570135.0
109.075897	84497664.0
110.071297	747864.6875
111.055	2381105.0
112.038696	966433.375
122.0718	530753.1875
123.0905	529093.875
124.0868	6388114.0
125.070702	1426075.0
126.102402	22791870.0
135.054993	3784862.0
150.102493	3317771.0
150.167603	459712.3125
152.412506	405162.59375
153.065704	11636870.0
166.094604	404502.3125
168.1129	3351496.0
170.092194	21154960.0
173.516098	975759.1875
179.128204	1131930.0
180.113007	3068558.0
194.092697	661602.1875
197.139603	3419767.0
212.1026	1459470.0
224.102997	2535352.0
241.129395	22283810.0
243.048096	413100.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121309
PEPMASS=241.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Anserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121309
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121309
SCANS=5128
54.033901	715585.3125
56.049599	837640.625
59.060299	1005723.0
66.033798	483133.8125
67.041702	1334111.0
68.0494	8436286.0
68.071701	564499.8125
68.717499	494363.09375
72.044502	1141918.0
75.998703	491557.3125
80.0495	727736.375
81.044998	1224077.0
82.065201	2331238.0
83.060303	3100851.0
89.070702	551792.625
95.060303	14268780.0
96.068199	36819480.0
97.075897	10732360.0
107.060303	3049770.0
109.076103	89212168.0
110.071198	639603.0
111.055397	2163082.0
112.039398	883648.6875
117.840897	478991.3125
122.070702	586085.3125
124.086998	6175240.0
125.070702	1610843.0
126.1026	24811270.0
135.055405	3827427.0
136.087204	622637.8125
150.1026	4013223.0
153.065903	12774520.0
168.113403	3526078.0
170.092499	21112930.0
179.129303	1582546.0
180.113297	3107597.0
194.091995	836936.375
197.139801	3257731.0
212.102905	1482376.0
217.555298	486708.5
224.1035	2460164.0
241.1297	22693040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121311
PEPMASS=241.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Anserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121311
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121311
SCANS=5129
52.693001	451790.6875
56.0494	682325.6875
57.5247	436792.09375
59.060501	1114761.0
66.120201	445033.09375
68.049301	7053101.0
72.044296	803910.3125
74.024101	530879.125
81.044601	1098847.0
82.065002	1144906.0
83.060204	2382699.0
89.070801	538075.375
95.060204	11240360.0
96.068001	28730490.0
97.069702	616373.375
97.075897	8343273.0
104.722702	529263.125
107.060204	2491324.0
109.075897	71648064.0
110.0709	466375.40625
111.055199	1545745.0
112.039398	830962.875
124.0868	5073960.0
125.070801	1680289.0
126.102501	18395480.0
135.055206	3025726.0
136.086899	554669.875
150.1026	2765994.0
153.065796	10112530.0
166.095901	509005.59375
168.113098	2697410.0
170.0923	19362390.0
179.129105	1434447.0
180.113297	2688470.0
194.092194	614034.625
197.139603	3922921.0
208.724197	492498.3125
212.102707	1155057.0
224.103195	2008041.0
241.129395	20118050.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121313
PEPMASS=241.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Anserine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121313
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121313
SCANS=5130
51.191002	455023.6875
55.522499	394321.1875
56.049301	448692.8125
59.060101	588583.875
67.041397	665482.875
68.049103	3572906.0
72.044403	439684.0
72.795799	390982.90625
77.774803	415522.59375
81.998703	363071.3125
82.064796	664640.375
83.059898	1813718.0
95.059998	6785707.0
96.067802	16639400.0
97.0756	5150246.0
99.055199	406533.8125
107.060097	1152558.0
109.075699	48630392.0
111.055	770149.625
112.038803	543059.1875
124.0867	3524170.0
125.070602	982104.3125
126.102303	13123500.0
135.055099	2064114.0
150.102203	2371319.0
153.065598	8219381.0
168.1129	2407907.0
170.092102	12796410.0
179.129593	691188.125
180.113297	1386755.0
194.093002	493627.3125
197.139496	2758974.0
212.102097	847305.1875
224.102997	1649932.0
241.129501	13977910.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121315
PEPMASS=241.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Anserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121315
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121315
SCANS=5131
72.044197	35705.089844
81.044998	5562.209961
82.053101	5656.029785
82.065002	5826.549805
82.538101	3364.040039
83.060303	20759.369141
89.070801	28165.730469
95.0532	6644.709961
95.060303	126699.5
96.068802	44259.96875
97.075798	167530.09375
99.055199	7080.870117
104.070396	15363.610352
109.075798	2571115.0
110.062202	7951.160156
110.070999	166878.296875
112.038803	12423.44043
112.086601	40135.71875
113.870399	3479.840088
121.075996	5850.759766
122.071098	15324.330078
123.092003	6206.069824
124.0867	1111486.0
125.070999	14145.349609
126.102402	1381540.0
133.075607	9638.419922
134.071198	21045.539062
135.055099	117175.898438
135.091095	3492.610107
136.0867	107966.601562
138.102203	21225.349609
148.0867	16038.740234
150.102402	726742.1875
151.086304	37406.898438
151.098099	5555.459961
152.081696	105282.5
152.117493	11765.160156
153.065704	845268.1875
154.097305	74336.757812
156.076599	84725.882812
162.102402	26615.169922
163.0867	6152.430176
164.081604	17849.720703
166.097305	77484.46875
168.113007	1042090.0
170.091995	6602641.0
171.095398	6002.810059
179.128799	733200.0
180.076202	73440.101562
180.112793	955643.8125
192.075806	12007.830078
194.0923	678199.0
195.123993	26105.529297
197.139496	2445616.0
198.087097	93210.34375
206.091995	19864.810547
210.087296	94706.648438
212.102798	949837.875
223.118698	484749.1875
224.1026	4046916.0
224.653793	3430.080078
240.091293	4503.140137
241.129196	7007360.0
242.132095	112271.296875
242.173798	5833.700195
242.948898	3492.179932
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121317
PEPMASS=241.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Anserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121317
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121317
SCANS=5132
72.044197	333604.0
81.045097	123910.796875
83.060402	186703.203125
89.070801	773467.3125
95.060303	1226987.0
96.068703	462721.59375
97.075897	1934115.0
104.070503	132240.5
109.075897	27439250.0
110.071098	1555598.0
112.039497	153811.90625
112.0868	595648.8125
122.070602	161338.203125
124.0868	11546220.0
125.071098	166622.203125
126.102402	15224140.0
134.070602	219587.796875
135.055206	1784439.0
136.086807	1151751.0
138.102295	247566.5
148.086899	271317.59375
150.102493	8241690.0
151.086502	401124.6875
152.081696	1140396.0
153.065796	9125617.0
154.097595	803190.3125
156.076706	1029358.0
156.891602	102366.203125
162.102798	372123.6875
164.081802	160475.5
166.097397	841257.8125
167.2211	92569.546875
168.113098	12310080.0
170.092194	73850464.0
179.128998	8229022.0
180.076508	816573.8125
180.113007	10226240.0
194.092407	8043072.0
195.124207	247625.703125
197.139694	28234200.0
198.087402	892614.3125
210.087494	943547.875
212.102997	11476650.0
223.118896	5615023.0
224.102798	46372040.0
233.263107	105995.601562
241.129395	4978089.0
242.132202	738292.375
247.095001	109205.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121318
PEPMASS=241.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Anserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121318
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121318
SCANS=5133
69.648598	421559.3125
72.044197	549039.8125
89.070801	472918.8125
95.060402	1804948.0
95.2146	460622.6875
97.075897	2333412.0
109.075996	35415460.0
110.071297	1952299.0
121.178703	529442.8125
124.086899	16572140.0
126.1026	21005780.0
135.055099	2791460.0
136.086502	930681.375
150.102493	10193010.0
151.085907	731071.125
152.081696	1390194.0
153.065903	12222090.0
154.097305	1419003.0
156.076599	1397059.0
162.101898	568399.375
166.097595	1360182.0
168.113205	15393160.0
170.0923	103235600.0
179.128906	10518620.0
180.076508	1161321.0
180.113098	14583280.0
194.092407	9383840.0
197.139694	42009500.0
198.087708	1400991.0
210.086594	1456910.0
212.102905	14937500.0
223.118805	9882077.0
224.102905	64510360.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121320
PEPMASS=241.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Anserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121320
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121320
SCANS=5134
94.569901	535297.125
95.060097	842319.6875
97.075798	1517897.0
109.075897	22751290.0
110.071098	1461668.0
124.0867	10391650.0
126.102402	14095910.0
135.054901	1700514.0
136.086807	1148236.0
150.102295	6719084.0
152.082001	979979.625
153.065796	7591548.0
154.097504	1062976.0
156.076706	1159321.0
168.113098	9396184.0
170.0923	66579432.0
173.498093	528684.5
179.129105	6028308.0
180.1129	8579697.0
194.0923	5668661.0
197.139603	24458080.0
198.086899	1129201.0
210.088104	1055405.0
212.102905	10019550.0
223.119003	5653835.0
224.102798	41953952.0
231.358398	535478.0
248.609299	543016.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121322
PEPMASS=241.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Anserine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121322
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121322
SCANS=5135
62.474998	332228.09375
71.7771	277362.09375
95.060097	356472.09375
97.076202	520086.1875
109.067902	652632.125
109.075798	8273258.0
110.071503	561243.125
124.0867	4017822.0
126.102303	3884332.0
132.191101	355788.8125
136.086105	456164.09375
150.102402	2732415.0
151.3815	296528.09375
153.065704	2636516.0
166.097198	373148.6875
168.113098	3173239.0
170.092194	22629410.0
173.497192	411163.5
179.129105	2420641.0
180.1129	2655259.0
190.626694	386438.5
194.0923	2656183.0
197.139694	9698278.0
209.078293	339800.1875
212.103104	3476328.0
223.119095	2565126.0
224.102905	15347840.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121323
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyguanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121323
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121323
SCANS=5136
53.013699	33428.730469
53.0383	141957.59375
55.017799	31461.669922
55.0289	232398.59375
55.032101	29772.880859
57.033199	196250.5
67.029198	19768.490234
68.013	13927.450195
68.024498	13736.610352
69.033096	507255.5
69.037903	61206.539062
70.135597	12770.759766
71.012604	29130.449219
71.048698	681483.625
71.053703	82774.28125
73.022903	41667.558594
73.028	1159435.0
73.033203	132861.5
73.035599	42039.910156
74.475899	13403.209961
75.0438	40513.910156
75.047798	11860.129883
80.024002	116680.5
81.033096	357725.6875
81.038902	39881.058594
82.039597	209829.59375
82.045601	17163.599609
83.023903	20398.710938
93.008003	64401.0
99.043602	1231903.0
99.051697	92656.492188
99.055199	43755.488281
107.034798	189502.59375
109.050499	714485.1875
109.059601	52491.949219
110.0345	4371181.0
110.043999	289886.09375
110.047798	147018.40625
117.054199	2888477.0
117.064499	170898.0
117.068802	97657.828125
128.044998	2182960.0
128.056793	122570.398438
128.0616	72910.382812
134.045807	574259.8125
134.058502	27296.589844
135.0298	6305301.0
135.042603	298849.6875
135.047607	208439.90625
136.013901	148136.0
151.048492	32944.140625
151.510498	59597.691406
152.056305	88832568.0
152.071594	3527043.0
152.078003	2721876.0
152.605804	47848.199219
153.040207	11968490.0
153.055496	578893.625
153.061401	341147.0
154.0242	205355.703125
154.040604	24490.560547
155.0466	31390.890625
167.055893	83084.796875
268.106293	34320.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121325
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyguanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121325
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121325
SCANS=5137
53.013802	56590.960938
53.0383	163247.09375
55.0289	243666.0
55.032101	26528.400391
57.033199	234833.5
57.036598	34704.851562
65.013298	14430.450195
69.033096	560271.6875
69.037903	72957.039062
71.048798	737146.125
71.053703	93543.523438
73.028	1278515.0
73.033203	146625.703125
73.035698	46391.460938
75.043999	39175.230469
80.024002	106629.296875
81.033096	386857.90625
81.038902	41019.660156
82.039597	229417.0
83.023598	42458.230469
83.0289	17531.519531
93.008003	57871.03125
99.043602	1326032.0
99.051697	106149.5
107.034798	198783.0
108.044197	25918.929688
109.050499	761253.625
109.059601	56134.109375
110.0345	4865568.0
110.043999	331588.1875
110.047897	159805.0
112.152603	16858.759766
117.054199	2892175.0
117.064598	184398.203125
117.068901	89005.796875
128.044998	2394058.0
128.056793	135032.5
128.0616	80470.679688
134.045898	566051.375
135.0298	6802059.0
135.042603	330632.59375
135.047607	227780.59375
136.013794	219962.5
151.048294	38481.859375
151.511902	63812.519531
152.056305	95404168.0
152.071594	4126195.0
152.078003	2829042.0
152.604294	47157.359375
153.040207	13695940.0
153.055496	701981.375
153.061493	377366.8125
154.024307	246392.59375
154.040405	33877.871094
167.055695	84170.367188
268.104706	45464.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121327
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyguanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121327
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121327
SCANS=5138
53.013699	43243.519531
53.0383	142540.203125
55.0289	228901.703125
57.033199	178653.296875
57.036701	34788.28125
69.033096	515876.90625
69.037598	58569.179688
71.012604	20177.369141
71.048698	664155.5
71.053703	81847.226562
73.028099	1209485.0
73.033203	142334.296875
75.044197	31150.490234
80.024002	90264.140625
81.033096	302151.0
81.039001	34755.960938
82.039597	218752.796875
83.023598	44305.921875
84.082703	18345.189453
93.008003	69834.5625
99.043602	1299121.0
99.051697	100940.601562
107.034798	204410.59375
109.050499	738731.3125
109.0597	57034.230469
110.0345	4559948.0
110.043999	317717.59375
110.047897	148563.59375
117.054199	2903585.0
117.0644	174241.703125
117.068802	101438.296875
128.044998	2305979.0
128.056702	127036.898438
128.061493	87502.0625
134.045807	559407.125
135.0298	6422851.0
135.042603	304907.0
135.047607	219285.5
136.013794	144684.5
136.0336	30689.880859
151.048096	33196.871094
151.510895	38065.519531
152.056305	98186968.0
152.071701	3972628.0
152.078094	2996916.0
152.606094	40029.261719
153.040298	13757140.0
153.055496	694155.5
153.061493	394274.59375
154.024307	242784.203125
154.040695	40743.410156
155.046097	32480.509766
167.055801	99581.328125
171.0513	34060.75
268.105804	47228.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121329
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyguanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121329
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121329
SCANS=5139
53.0383	91170.773438
55.028999	140052.59375
57.033199	145927.09375
57.036598	26704.140625
69.033096	324694.8125
69.037697	36709.230469
71.048698	446822.8125
71.053703	54437.011719
73.028	869435.625
73.033203	100122.203125
75.043999	22006.970703
80.023804	65113.328125
80.028603	19757.460938
81.033096	246276.203125
82.039597	165838.203125
83.023499	24871.910156
83.887001	15298.75
88.375298	17982.269531
93.0084	33587.871094
99.043602	842030.875
99.051598	70217.179688
107.034798	144730.90625
109.0504	518874.90625
109.059601	41083.851562
110.0345	2922395.0
110.043999	218112.5
110.047997	97691.296875
117.054199	2087037.0
117.0644	141885.703125
117.068802	57654.238281
128.044998	1740284.0
128.056702	107959.898438
128.061493	65400.558594
134.045807	390653.8125
135.0298	4156349.0
135.042496	210058.703125
135.047699	145779.5
136.013794	110503.796875
151.049698	28299.480469
152.056198	72384472.0
152.071701	3205703.0
152.078094	2172961.0
153.040207	10010790.0
153.055496	557628.625
153.0616	278712.3125
154.0242	174130.09375
154.040298	27766.910156
155.046494	20958.439453
167.055695	61155.941406
171.049393	22152.970703
202.0616	202.789993
202.098007	396.290009
202.105499	14393.990234
268.106415	39939.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121330
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyguanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121330
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121330
SCANS=5140
53.0382	42797.121094
55.0289	78131.796875
57.033199	66063.210938
68.0243	9361.419922
69.032997	148947.40625
69.037598	17876.529297
69.448303	9182.44043
71.012703	8923.94043
71.048698	216683.5
71.053703	28903.529297
73.028	381325.3125
73.033203	47338.910156
75.0438	11479.049805
79.099403	9116.540039
80.023903	35238.261719
81.032997	101328.296875
82.039597	77934.65625
84.959396	11682.0
88.638802	8875.330078
93.008003	12932.259766
99.043503	406682.3125
107.034698	67783.34375
109.050301	291271.5
109.059502	24524.730469
110.034401	1564186.0
110.0439	116205.703125
110.047798	46339.710938
111.051804	9574.089844
117.054001	924485.875
117.064201	58385.140625
117.068703	32899.070312
128.044907	917352.0
128.061905	34067.941406
134.045593	203756.59375
135.029694	1932044.0
135.042404	96851.546875
135.047607	68214.398438
136.013702	51864.0
151.048492	12336.959961
152.056107	33651580.0
152.071503	1458171.0
152.077896	1090326.0
153.0401	5793690.0
153.055298	306165.09375
153.061493	172188.796875
154.024307	93816.4375
154.040497	19406.259766
155.044907	13512.120117
167.055298	27908.25
171.051102	18656.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121332
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyguanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121332
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121332
SCANS=5141
53.0383	108111.296875
55.0177	20548.669922
55.0289	192824.40625
57.033298	145207.296875
65.013199	14374.570312
68.012703	20431.509766
69.033203	317239.09375
71.044701	14073.370117
71.048798	431440.90625
73.028099	623985.625
75.0439	14139.419922
80.024002	71263.546875
81.033203	195666.296875
82.039703	125506.5
83.023697	13990.790039
93.008202	48605.328125
93.170502	8684.769531
99.0438	516262.09375
107.035004	122762.203125
109.042297	18102.029297
109.050697	438303.3125
110.034698	2764318.0
117.054398	1183796.0
128.045303	1100873.0
134.046005	274579.09375
135.029999	3912789.0
136.014008	134791.90625
152.056595	35547808.0
152.578903	10029.730469
153.040497	5036909.0
154.024597	79882.742188
200.8125	9564.669922
202.077698	891.460022
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121334
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyguanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121334
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121334
SCANS=5142
53.0383	128125.898438
55.017601	21829.890625
55.028801	180899.5
57.033199	133631.5
68.012802	10309.820312
69.033096	329470.6875
71.048798	421906.0
73.028099	648945.375
75.044098	21648.039062
80.024002	79459.4375
81.028603	15094.790039
81.033096	207553.796875
82.039703	138574.90625
83.023598	17489.169922
93.008202	42688.441406
96.457001	8671.530273
99.043701	549395.375
107.035004	115716.898438
109.042198	17799.849609
109.050598	434404.3125
110.034599	2677867.0
117.054298	1174146.0
128.045197	975667.375
134.045898	290877.6875
135.029907	3661081.0
136.013901	123112.5
151.048203	12818.80957
151.533798	17664.830078
152.056503	35734952.0
152.567505	14675.929688
152.581497	22418.609375
153.040405	4712880.0
154.024597	91571.65625
202.077606	902.820007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121336
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyguanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121336
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121336
SCANS=5143
53.038399	109340.296875
55.028801	175285.703125
57.033199	134781.5
64.651901	8663.349609
65.0131	14953.589844
68.012901	9841.0
68.878799	8223.959961
69.033096	282308.3125
71.048798	403593.8125
72.830399	8635.0
73.028099	587698.875
75.043701	17354.380859
80.024002	76321.039062
81.028397	14621.919922
81.033096	192537.09375
82.039597	124674.296875
83.023697	16202.400391
92.569	8720.459961
93.008102	34886.660156
99.043701	522161.40625
105.519798	9208.669922
107.035004	111108.601562
109.042099	17049.720703
109.050598	406884.5
110.034599	2583915.0
113.697601	8503.540039
117.054298	1141813.0
128.045197	971874.625
134.045898	260662.0
135.029907	3539598.0
136.013901	121572.296875
150.181198	10015.070312
151.048004	14952.269531
151.536102	32969.089844
152.056396	33310930.0
152.579605	26651.509766
153.040405	4623996.0
154.024399	86337.289062
154.045593	8293.360352
171.054001	11611.099609
202.077805	666.0
206.9534	10473.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121338
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyguanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121338
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121338
SCANS=5144
53.0383	99791.40625
55.0289	150980.296875
57.033298	111326.703125
65.0131	15705.049805
67.485603	9177.429688
69.033203	288312.5
71.0121	12262.870117
71.048798	332035.1875
73.028099	536427.125
75.043999	13014.150391
80.023903	65305.5
81.028603	11985.75
81.033203	172750.296875
81.566704	8281.509766
82.039703	112524.296875
83.023804	8252.860352
93.008202	35967.179688
98.2145	9933.799805
99.0438	473658.09375
107.035004	106455.0
109.050697	334226.1875
110.034698	2222417.0
115.9189	8950.209961
117.054398	1012701.0
128.045303	826753.5
134.046005	222584.203125
135.029999	2971541.0
136.014099	107687.898438
151.533997	21975.830078
151.548996	25955.779297
152.056595	31067720.0
152.566895	28013.650391
152.582108	22722.150391
153.040497	4239635.0
154.024597	75027.070312
155.045593	8714.69043
173.518295	10107.69043
202.077896	899.679993
225.789703	8967.540039
230.254807	8845.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121339
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyguanosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121339
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121339
SCANS=5145
53.038502	60287.039062
55.029099	118701.296875
57.033401	109520.296875
65.013397	15030.040039
69.033401	229651.40625
71.049004	323238.3125
73.028297	431296.0
75.0439	18581.539062
80.0242	66001.632812
81.033302	150597.09375
82.039902	107819.101562
83.023903	16827.429688
93.0084	36122.699219
99.0439	443745.1875
107.035202	85694.140625
109.050797	293817.6875
110.034798	1854534.0
117.054604	874024.1875
128.045502	765463.875
134.046097	210998.0
135.030106	2478571.0
136.014206	76332.523438
151.536804	13877.089844
152.056702	28416100.0
152.566803	11876.910156
152.580093	20019.599609
153.040604	3605972.0
154.024597	67671.226562
154.044693	14820.55957
155.0457	9519.860352
180.639694	8315.110352
202.077698	942.440002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121341
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyguanosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121341
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121341
SCANS=5146
68.666702	19266.300781
70.806099	7661.490234
83.636398	8606.389648
109.232002	8793.669922
110.035103	12208.19043
135.030396	17936.689453
151.535095	29388.070312
152.056305	34199200.0
152.579697	22042.119141
153.059494	69982.953125
205.5289	31193.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121343
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyguanosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121343
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121343
SCANS=5147
68.676697	18226.630859
72.493401	11320.05957
86.302696	8767.820312
110.0355	13417.480469
128.5383	10096.44043
135.029602	18322.820312
151.047897	15895.620117
151.533707	20344.429688
151.548294	14064.900391
152.056305	33583968.0
152.567001	15543.900391
152.581604	21380.769531
153.059296	69342.703125
205.593704	18936.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121345
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyguanosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121345
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121345
SCANS=5148
68.685997	11811.549805
114.0812	8705.05957
135.030807	14112.889648
151.048599	9651.860352
151.536804	15615.570312
152.056503	30149950.0
152.580002	23325.140625
153.059692	57399.058594
177.516495	10152.339844
205.678497	18671.400391
226.347504	9972.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121346
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyguanosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121346
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121346
SCANS=5149
135.030807	10338.540039
145.722794	10386.030273
151.535797	9751.830078
152.056396	22176660.0
153.059296	62532.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121348
PEPMASS=268.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-Deoxyguanosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121348
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121348
SCANS=5150
83.150002	8482.400391
117.4758	7614.040039
131.433594	8515.400391
135.0298	10715.660156
139.827194	8792.639648
151.535294	13739.179688
151.547806	10859.879883
152.056305	10452150.0
152.566895	9530.910156
152.579605	11179.370117
153.059296	19473.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121350
PEPMASS=112.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Histamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)CCN
INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121350
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121350
SCANS=5151
51.0229	60387.910156
51.025501	24382.769531
51.563702	17427.910156
52.018299	52545.269531
53.002102	147058.296875
53.005199	41205.539062
54.010399	28539.849609
54.030602	71871.15625
54.033798	2070173.0
54.037102	358662.90625
54.0387	76769.84375
55.017799	126597.203125
55.041599	376911.40625
55.044899	62874.871094
56.0494	1238290.0
56.052898	208701.796875
56.0546	49332.839844
67.037003	85609.773438
67.041603	2609969.0
67.046097	355678.3125
67.048203	83217.507812
68.0448	1021420.0
68.0494	30028040.0
68.054001	4121888.0
68.056198	1151313.0
69.044601	186805.90625
78.033699	156143.59375
81.044701	2225218.0
81.050697	234312.40625
81.053497	65217.121094
82.046402	137305.40625
82.052498	4147750.0
82.058601	443980.90625
82.061302	151570.796875
83.060303	13638230.0
83.066498	1471507.0
83.069397	498968.59375
86.060097	73932.460938
93.044403	54563.539062
93.050903	29581.980469
94.053299	47426.898438
95.060303	129122896.0
95.067902	11434240.0
95.071297	4609763.0
96.044197	403996.3125
112.086998	45269320.0
112.096603	3173937.0
112.1007	1541806.0
202.078506	504.910004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121351
PEPMASS=112.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Histamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)CCN
INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121351
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121351
SCANS=5152
51.022999	33660.171875
52.018398	46069.339844
53.002102	107182.5
54.009998	28121.960938
54.033798	2291039.0
54.037102	385889.8125
55.017799	107962.796875
55.020401	36196.578125
55.041599	525452.375
55.044899	94577.46875
56.0494	1472939.0
56.052898	272629.8125
66.0336	41000.070312
67.041603	3185928.0
67.046097	434153.8125
68.044701	1221691.0
68.049301	36130700.0
68.054001	4952750.0
68.056099	1370863.0
69.044601	233272.40625
78.033699	190943.5
81.044701	2861131.0
81.050697	285908.0
82.052498	5031657.0
82.058601	558272.8125
82.061302	189631.203125
83.060303	16613960.0
83.066498	1763062.0
83.069397	624691.1875
86.059799	105347.203125
93.045097	61180.25
94.053299	71131.023438
94.791199	53414.789062
95.060303	165481200.0
95.067902	14413620.0
95.071198	5933955.0
96.044197	575239.3125
112.086899	62191688.0
112.096703	4261252.0
112.1007	2127188.0
202.078094	862.219971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121353
PEPMASS=112.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Histamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)CCN
INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121353
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121353
SCANS=5153
54.0336	1593138.0
54.036999	263739.6875
55.017899	70946.953125
55.041401	364976.40625
56.049301	1093920.0
56.0527	188830.59375
67.041397	2257836.0
67.045898	294794.90625
68.044601	892236.8125
68.049202	26480710.0
68.053802	3587915.0
68.056	1058351.0
69.044701	107743.296875
78.033401	111997.296875
81.044502	2015279.0
81.050499	200865.703125
82.052299	3526689.0
82.058403	375509.09375
82.061096	138752.59375
83.060097	11998700.0
83.066299	1280732.0
83.069199	427103.6875
86.059601	125650.0
94.052696	65700.570312
95.059998	124205104.0
95.067703	10811320.0
95.070999	4412498.0
96.043999	426942.0
112.0867	44591420.0
112.096397	3004079.0
112.100403	1497201.0
127.9282	46756.878906
188.612198	44169.980469
201.608704	41228.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121354
PEPMASS=112.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Histamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)CCN
INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121354
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121354
SCANS=5154
54.0336	551831.0
54.0369	116990.796875
55.0415	103606.101562
56.049301	353279.90625
56.052601	50704.019531
57.473	25793.789062
67.041397	758534.875
67.045898	90560.90625
68.044601	307056.1875
68.049202	8756767.0
68.053802	1175480.0
68.056	341088.5
69.044998	43307.71875
71.624199	38153.488281
78.033501	43842.75
81.044502	664903.3125
81.050201	62332.710938
82.052299	1266580.0
82.058296	126708.398438
82.884102	32676.480469
83.060097	4405137.0
83.066299	468643.6875
83.069099	156089.796875
86.060204	56198.269531
95.059998	43923888.0
95.067703	3924721.0
95.070999	1476253.0
96.044098	149845.703125
98.134499	41471.359375
112.086601	15586320.0
112.096397	1066064.0
112.100403	508091.5
129.808807	26839.259766
139.420807	30839.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121356
PEPMASS=112.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Histamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)CCN
INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121356
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121356
SCANS=5155
51.955502	7966.879883
54.0336	200855.296875
54.0369	30566.660156
55.017799	10711.660156
55.041401	54528.429688
56.049198	136856.296875
56.052601	21245.560547
67.041298	272347.40625
67.045799	38170.859375
68.044502	104019.398438
68.049103	3080547.0
68.053802	415105.5
68.056	121046.398438
69.044701	17334.550781
78.0336	12320.719727
81.044403	241780.90625
81.050201	25410.570312
82.0522	419029.59375
82.058296	42952.890625
83.059998	1387017.0
83.066299	144489.0
83.069099	49889.390625
86.060204	15827.230469
94.790703	11040.94043
95.059998	14829230.0
95.067596	1317463.0
95.0709	522855.09375
96.0439	42146.050781
101.1418	8603.540039
112.086502	5407993.0
112.096298	368441.0
112.100304	186657.5
133.757401	8939.480469
144.576508	9806.80957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121357
PEPMASS=112.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Histamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)CCN
INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121357
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121357
SCANS=5156
69.835602	58493.050781
83.059998	5802739.0
83.066299	633434.125
83.069199	192546.296875
84.702797	69006.710938
95.059998	88698864.0
95.067596	8234472.0
95.070999	3047743.0
136.879898	72524.203125
173.096405	59180.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121359
PEPMASS=112.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Histamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)CCN
INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121359
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121359
SCANS=5157
54.3228	30077.369141
83.053703	99546.6875
83.059998	3226980.0
83.066299	354903.3125
83.069199	104355.0
95.059998	48060800.0
95.067596	4457062.0
95.070999	1602702.0
96.869598	28592.529297
112.086998	38034.5
138.313995	29589.939453
142.306396	26316.060547
175.832108	29888.759766
197.787506	30448.699219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121361
PEPMASS=112.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Histamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)CCN
INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121361
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121361
SCANS=5158
80.496399	28644.400391
83.060097	990021.0
83.066299	116588.101562
95.060097	15743980.0
95.067703	1626723.0
95.071098	518949.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121363
PEPMASS=112.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Histamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)CCN
INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121363
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121363
SCANS=5159
62.300201	7789.939941
69.953499	7191.370117
75.736801	8477.620117
75.9963	8060.140137
83.060097	292681.59375
83.066299	31691.269531
95.060097	4749184.0
95.067703	428512.09375
95.070999	164051.59375
103.530296	9720.709961
176.8918	8307.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121364
PEPMASS=112.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Histamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)CCN
INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121364
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121364
SCANS=5160
52.940102	3369.47998
54.0336	5434.589844
62.7467	3424.370117
67.041298	6346.390137
68.049202	57163.628906
74.410103	3191.22998
82.052498	6290.680176
83.059898	22874.529297
95.059998	237229.296875
96.823303	3440.389893
97.885803	3465.550049
112.050598	7002.27002
112.086502	45604.578125
112.111099	4113.930176
150.823395	3207.570068
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121366
PEPMASS=112.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Histamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)CCN
INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121366
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121366
SCANS=5161
60.534302	3324.820068
68.049103	53013.390625
68.053497	8083.25
82.052399	4748.669922
83.059998	25657.880859
95.023399	4031.98999
95.059998	242830.40625
100.632698	3169.540039
101.100197	3236.659912
102.734901	3259.379883
104.297302	3889.659912
112.050499	7161.839844
112.086502	56926.738281
169.086807	5019.720215
173.497299	4856.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121368
PEPMASS=112.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Histamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)CCN
INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121368
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121368
SCANS=5162
61.978802	3222.0
62.2714	4188.339844
64.135201	3996.639893
67.447098	3342.600098
68.049301	51940.019531
82.052399	7632.720215
83.060097	20172.130859
87.802902	3442.73999
95.060097	237500.5
109.713501	3761.48999
112.0504	10193.040039
112.0867	57957.898438
167.317093	4204.470215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121370
PEPMASS=112.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Histamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)CCN
INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121370
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121370
SCANS=5163
67.041199	3996.780029
68.049202	57137.359375
70.584	3465.76001
74.718597	3571.600098
82.052299	6118.52002
83.059898	18255.060547
91.949898	3421.77002
95.059998	227953.203125
112.050102	4743.069824
112.086601	42387.339844
134.671295	3532.139893
176.788895	3859.77002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121371
PEPMASS=112.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Histamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)CCN
INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121371
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121371
SCANS=5164
68.049202	50019.890625
82.052299	6127.689941
83.060097	22934.039062
95.023697	4515.27002
95.059998	211059.59375
112.050102	6784.069824
112.0867	36100.871094
130.737106	3587.969971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121373
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121373
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121373
SCANS=5165
53.038399	80059616.0
53.041599	14378250.0
53.043201	3913968.0
58.028599	11743940.0
68.049599	4267409.0
78.033699	7179895.0
79.041496	9540168.0
80.043297	16857390.0
80.049103	553508416.0
80.055099	62708800.0
80.0578	19717820.0
92.049599	5380165.0
94.065399	2673292.0
96.043999	70752488.0
96.051697	6740398.0
107.060501	3043765.0
108.043999	244213792.0
108.0532	18808180.0
108.057198	7219808.0
110.059799	11366490.0
119.059998	6751824.0
120.044296	3396278.0
135.055206	9566171.0
135.065994	2201603.0
137.070694	908678400.0
137.083603	47550920.0
137.089096	30094910.0
146.476807	2781203.0
173.478394	4700390.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121375
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121375
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121375
SCANS=5166
51.022999	4937708.0
51.025299	2315634.0
53.038399	100813200.0
53.041599	17469830.0
53.043201	4131038.0
58.0285	14535060.0
65.038597	5032274.0
68.049301	6589563.0
71.984703	3026737.0
78.033501	10069030.0
79.041397	13982930.0
80.043198	21296260.0
80.049103	700297280.0
80.055	75530816.0
80.0578	28596000.0
92.049301	7344004.0
94.065498	4222507.0
96.043999	88719776.0
96.051697	7480566.0
102.420197	3000722.0
106.028801	3498635.0
108.043999	271657984.0
108.053101	20147680.0
108.057404	10616160.0
110.059601	12471230.0
119.059898	7191897.0
120.044601	5344345.0
135.055298	12063780.0
137.070694	1029561024.0
137.083496	52468848.0
137.089005	36387128.0
167.318298	2755391.0
173.495193	5353327.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121376
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121376
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121376
SCANS=5167
51.0229	5563348.0
53.0383	112851104.0
53.041599	18870940.0
58.0285	16133780.0
58.032101	5066680.0
65.038597	6414733.0
65.0588	2697419.0
68.049599	4166345.0
68.882896	2717930.0
72.067299	2661855.0
78.033501	8395808.0
79.041298	13341660.0
80.049103	691571072.0
80.055	73527992.0
80.057701	25047640.0
92.049301	7866191.0
94.065102	6274213.0
96.043999	89131856.0
107.059998	3400721.0
108.043999	309560512.0
108.053101	21798410.0
108.057098	9633603.0
110.0597	10584040.0
116.046501	2528683.0
119.060402	7421807.0
119.068901	2607604.0
135.054993	10601140.0
137.070602	1172775040.0
137.083603	57411768.0
137.088898	38189340.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121378
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121378
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121378
SCANS=5168
51.0229	6212885.0
53.038399	95930440.0
53.041599	15456040.0
56.335098	3023933.0
58.0285	12687980.0
65.038597	4546064.0
68.0495	4593245.0
78.0336	9039296.0
79.041603	11429550.0
80.049103	609508416.0
80.055099	67870304.0
80.0578	21463130.0
84.979103	2452575.0
92.0495	6078647.0
93.2043	2521232.0
94.0653	3823664.0
96.043999	77272640.0
96.051697	7259519.0
108.043999	252248304.0
108.0532	19156290.0
110.059998	10095660.0
115.989998	2407890.0
119.0606	6946015.0
120.044296	2656694.0
135.055099	9000161.0
137.070694	1079176960.0
137.083694	52668232.0
137.089005	36965960.0
163.983994	2627222.0
192.380402	2827693.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121379
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121379
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121379
SCANS=5169
51.022999	4413598.0
53.038399	86471240.0
53.041599	16732390.0
58.028599	12858170.0
65.038498	4245852.0
68.0495	4342973.0
78.033501	12071930.0
79.041496	13070310.0
80.043297	16786870.0
80.049202	551127808.0
80.055099	60663808.0
80.0578	21960310.0
91.537598	2466553.0
92.049698	3660691.0
94.065201	4322724.0
96.044098	71610592.0
99.041801	2580825.0
107.060402	3159642.0
108.044098	240798496.0
108.0532	18100550.0
108.057404	9245308.0
108.9907	2647462.0
110.0597	11102540.0
119.060204	8238777.0
120.044403	2962322.0
121.569	2509688.0
135.054993	9210195.0
137.070801	788419392.0
137.083694	39563460.0
137.089096	27098640.0
152.2444	2552971.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121380
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121380
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121380
SCANS=5170
51.744301	1394043.0
54.8545	1251717.0
78.310402	1315202.0
80.049103	4526668.0
105.581398	1280341.0
108.044098	95541264.0
108.053299	7557622.0
112.167198	1608615.0
123.441803	1965929.0
137.070999	10274450.0
145.347198	1443625.0
173.475296	2255511.0
181.047897	1433766.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121381
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121381
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121381
SCANS=5171
53.817699	2553147.0
64.283096	2577830.0
76.592499	2636507.0
80.049599	5086080.0
108.044098	124073600.0
122.339897	2295418.0
137.070908	16782210.0
137.197998	2802976.0
173.476105	5037005.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121382
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121382
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121382
SCANS=5172
51.842499	3222143.0
64.029602	2560453.0
75.277496	2851684.0
80.0494	5580437.0
97.802803	3358128.0
104.623596	2708514.0
108.044098	105076000.0
137.070908	13407830.0
148.442307	2820427.0
148.730896	2680379.0
169.878098	2462147.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121383
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121383
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121383
SCANS=5173
54.090401	2875324.0
54.223598	2573920.0
80.0495	5001199.0
93.817001	2630743.0
108.043999	78448872.0
137.070694	9844030.0
181.9366	2839761.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121384
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121384
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121384
SCANS=5174
73.1399	1968367.0
80.0494	3668721.0
90.18	2025673.0
91.277901	1904876.0
108.044098	62145928.0
131.192902	1811145.0
135.209503	1956867.0
137.070602	9653922.0
201.663803	2017646.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121385
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121385
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121385
SCANS=5175
51.0228	2828887.0
53.038399	72293072.0
58.0285	8208818.0
65.038399	2923936.0
68.049301	3905148.0
78.033501	4804949.0
79.041397	6023323.0
80.049202	444150208.0
85.551003	1480481.0
85.818199	1854849.0
86.843102	1687736.0
92.049103	4943062.0
94.064697	3112053.0
95.478302	1563729.0
96.044098	52512368.0
108.044098	171212992.0
110.060097	5883138.0
114.338203	1624776.0
119.060204	5292720.0
120.044098	2158411.0
135.054901	5517592.0
137.070694	438281984.0
138.465393	1590896.0
164.648895	1844854.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121386
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121386
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121386
SCANS=5176
50.685299	1144457.0
51.0228	4582171.0
53.038399	78978640.0
56.049301	1280422.0
58.028599	9697531.0
65.038399	4239174.0
67.041603	1237340.0
68.049301	2925233.0
78.033501	8767415.0
79.041397	8551305.0
80.049103	447836704.0
92.049004	4416185.0
94.065102	3821545.0
96.043999	53531580.0
103.118202	1285851.0
107.060402	1439237.0
108.044098	158558496.0
110.059799	5475307.0
119.060097	4471839.0
120.043701	2437049.0
122.0084	1497162.0
135.054901	5861383.0
137.070602	399641984.0
145.100296	1426521.0
172.925095	1412636.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121387
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121387
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121387
SCANS=5177
51.022999	2725231.0
52.030701	1701482.0
53.0383	55544008.0
55.209702	1421055.0
58.0285	6327608.0
63.775299	1389890.0
65.0383	1727693.0
76.747498	1463444.0
78.0336	5867868.0
79.041298	7221584.0
80.049103	359439808.0
92.049202	3260080.0
94.064903	3097027.0
95.418503	1446669.0
96.043999	38793740.0
108.043999	135824992.0
110.059601	3630193.0
119.059998	4708390.0
120.044899	1757857.0
135.055206	4320244.0
137.070496	331303296.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121388
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121388
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121388
SCANS=5178
51.0229	1952433.0
53.038399	36712500.0
58.028599	4112615.0
65.038399	2242549.0
68.0494	1192991.0
74.081299	959713.125
78.033699	3402220.0
79.041397	4022883.0
80.049202	239935808.0
84.660103	1059798.0
90.565201	1043442.0
92.0495	2886747.0
94.064697	1530869.0
96.038101	1891719.0
96.044098	28992100.0
107.110001	1013504.0
108.044197	93854192.0
110.059998	2431830.0
117.995399	1070389.0
119.060303	3112839.0
120.044098	1210094.0
133.025604	1030553.0
135.054794	2343098.0
136.523605	1352488.0
137.070694	240081504.0
168.675705	1238253.0
169.058701	1183988.0
186.728394	1118188.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121389
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121389
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121389
SCANS=5179
53.038399	25657910.0
54.3424	802979.1875
58.028702	1934701.0
60.593601	818732.5
68.049301	837349.875
78.033798	2389324.0
79.041397	2531305.0
80.049202	172470400.0
81.3974	906411.0
83.534203	888936.875
92.0495	2098812.0
96.038101	1141076.0
96.044098	18672080.0
108.044098	64267120.0
110.059898	2145299.0
119.059799	1544439.0
128.167297	854500.625
135.055405	1502223.0
137.070694	163353200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121390
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121390
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121390
SCANS=5180
50.122002	1474935.0
58.952301	1625115.0
74.417198	1510310.0
80.049103	5372479.0
107.623398	1393424.0
108.044197	93468408.0
131.089493	1539306.0
133.820801	1420424.0
137.070801	3333293.0
153.399704	1856350.0
169.342102	1717567.0
185.019196	1525395.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121391
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121391
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121391
SCANS=5181
51.259899	2763806.0
80.049301	3557002.0
108.044098	85493856.0
117.006897	2771321.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121392
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121392
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121392
SCANS=5182
54.645599	1630988.0
59.8354	1550510.0
72.886101	1855637.0
80.049103	3837187.0
108.044098	80398928.0
148.4021	1773559.0
164.050293	1922838.0
177.099106	1635484.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121393
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121393
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121393
SCANS=5183
56.457901	1823961.0
79.440697	1459394.0
80.0494	3717774.0
105.843002	1489404.0
106.338203	1589993.0
108.044296	72743776.0
132.190796	1797557.0
137.071198	2758134.0
164.164795	1675025.0
179.184601	1729992.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121394
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinyl methylamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNC(=O)c1cccnc1
INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121394
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121394
SCANS=5184
55.956799	1745726.0
59.169701	1424304.0
59.8554	1684893.0
64.558098	1643323.0
80.049103	5633589.0
94.756798	1822588.0
108.044197	69651672.0
117.079697	1792372.0
137.070694	3566006.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121395
PEPMASS=142.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=histidinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121395
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121395
SCANS=5185
52.0182	638271.3125
53.038399	1234598.0
54.0336	12910130.0
54.0369	2370366.0
56.049301	2673070.0
56.052601	450285.40625
57.333099	384423.40625
60.044102	10223330.0
60.048	1682860.0
67.041702	468822.1875
68.049202	6223182.0
68.053802	766200.125
69.044502	1807783.0
69.889503	316410.6875
80.049202	4178460.0
80.055	820937.1875
81.038399	5324089.0
81.044403	162449696.0
81.050499	18755590.0
81.0532	5525778.0
82.0522	5765145.0
83.060097	17753550.0
83.066299	1854476.0
83.069199	514762.40625
86.302101	411337.90625
95.059998	47330032.0
95.067703	4361874.0
95.070999	1601583.0
97.075699	1375415.0
97.082397	570953.125
97.200798	364894.8125
99.055	5218901.0
99.062698	449046.3125
107.059998	6003734.0
107.069	465687.8125
124.0867	135544096.0
124.0979	8260385.0
124.1026	4663262.0
125.070702	21409270.0
125.082199	1132876.0
142.097305	84161000.0
142.110992	4159330.0
142.116501	2733857.0
154.726501	396391.1875
164.445007	335538.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121396
PEPMASS=142.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=histidinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121396
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121396
SCANS=5186
53.038601	1103032.0
54.033699	14700240.0
54.036999	2682989.0
56.0494	3569886.0
56.0527	1128641.0
60.044201	13435590.0
60.0481	2079620.0
62.968498	589640.0
68.049202	6736967.0
69.044502	2046705.0
72.112198	583529.125
79.510597	557900.0
80.049103	5090266.0
81.038498	8192882.0
81.044502	239686592.0
81.050499	27878130.0
81.0532	8157557.0
82.052299	6642407.0
83.060097	25597400.0
83.066399	2531028.0
83.069199	904649.125
86.644096	624742.3125
95.060097	68485688.0
95.067802	6598577.0
95.071198	1773637.0
97.075897	2243656.0
99.055	6637514.0
99.062897	1396859.0
107.060204	10059350.0
124.0868	180252800.0
124.098	10883840.0
124.1026	6128863.0
125.070801	29028540.0
125.082199	1747671.0
142.097397	116166896.0
142.110992	5947168.0
142.116699	3787331.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121397
PEPMASS=142.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=histidinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121397
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121397
SCANS=5187
52.018002	1164791.0
53.038601	1241778.0
54.0336	13809940.0
54.0369	2596198.0
55.733601	716683.875
56.049301	2843210.0
57.126499	725059.0
60.044102	13243080.0
60.047901	2030908.0
63.8368	840841.625
68.049202	6934018.0
69.044403	2378716.0
74.857803	768007.375
75.558098	868360.3125
80.049103	5105806.0
80.055	1509955.0
81.044403	203817408.0
81.0504	22489590.0
81.053101	7220717.0
82.0522	6803054.0
83.059998	22883880.0
83.066101	2016057.0
95.059998	61209340.0
95.067596	5802190.0
97.076103	1892043.0
99.054802	6153554.0
99.465202	812140.6875
104.247704	822357.375
107.059998	7843569.0
124.086601	145569296.0
124.097801	8391431.0
124.1026	5338501.0
125.070602	23752250.0
125.081703	1277247.0
142.097198	101727504.0
142.110794	5668523.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121398
PEPMASS=142.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=histidinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121398
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121398
SCANS=5188
51.829399	783535.125
54.033699	5478026.0
56.0495	1038362.0
59.3521	844436.3125
60.044201	4926622.0
68.049202	3146791.0
69.914703	868217.375
70.520103	809395.875
80.049698	1568639.0
81.044403	78537776.0
81.050499	8982938.0
82.052803	1904242.0
83.060097	8059766.0
95.059998	21644930.0
99.055603	1772342.0
102.172096	841775.8125
107.059998	3202146.0
107.067497	991067.3125
112.062897	865433.125
115.3396	734161.375
115.556503	842084.5
121.037102	911744.3125
124.0867	53635900.0
124.098	3193894.0
125.070702	9168964.0
138.434296	735121.3125
142.097198	35422352.0
142.949707	778711.125
144.483795	815132.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121399
PEPMASS=142.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=histidinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121399
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121399
SCANS=5189
52.0182	264242.5
54.0336	1868738.0
54.0368	466218.6875
56.0494	296617.5
60.044102	1738680.0
68.049202	682750.8125
80.0495	607028.375
81.044403	26896930.0
81.0504	3006836.0
81.053101	967676.8125
82.052299	753285.0
83.059998	2693482.0
95.059998	6838829.0
97.076103	343195.3125
99.055	712544.125
106.281097	288944.3125
107.060097	789961.125
116.499001	290144.1875
124.086601	19179640.0
124.097801	1053408.0
125.070602	3412164.0
142.097198	13864150.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121400
PEPMASS=142.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=histidinol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121400
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121400
SCANS=5190
53.8106	6980.410156
81.044899	15511.799805
83.060204	16477.740234
99.091599	20384.900391
124.0867	3010367.0
124.0979	181454.40625
124.1026	104930.0
125.070702	58696.078125
133.014297	18093.640625
141.522003	10916.990234
142.019196	82446.851562
151.025803	19703.189453
184.132401	7653.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121401
PEPMASS=142.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=histidinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121401
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121401
SCANS=5191
50.1441	5870.490234
52.0182	11079.629883
53.038799	15125.910156
54.033699	156225.09375
56.0494	25294.710938
60.044201	119385.898438
65.594597	5731.390137
68.049202	71601.226562
69.044502	24482.679688
77.486397	6686.290039
80.049301	40525.339844
81.044502	1917167.0
81.118202	6856.970215
82.052399	62890.96875
83.060097	222346.703125
95.060097	528640.125
97.075798	16797.720703
99.054901	44600.691406
107.060204	71277.15625
124.0868	883620.8125
125.070801	162088.203125
142.097305	347421.3125
142.110596	13307.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121402
PEPMASS=142.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=histidinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121402
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121402
SCANS=5192
53.038502	11476.450195
54.0336	157719.0
56.049198	31170.869141
59.6828	6906.5
60.044102	146648.203125
66.033699	8538.759766
68.049202	73904.09375
69.044502	16241.860352
80.049202	45825.449219
81.044403	2042656.0
82.052299	60345.0
83.060097	209811.09375
91.499199	6977.209961
95.059998	521778.3125
97.075897	16010.290039
99.055099	47665.859375
107.054298	6203.919922
107.059998	69823.226562
122.938202	7438.649902
124.0867	933128.1875
125.061203	12717.740234
125.070702	164948.796875
142.097198	366384.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121403
PEPMASS=142.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=histidinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121403
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121403
SCANS=5193
52.018101	13689.429688
53.038399	16494.259766
53.180901	7152.890137
54.0336	171129.296875
56.049301	30946.320312
60.044102	142208.40625
68.049202	79451.0
69.044502	26602.490234
70.048897	7302.709961
80.049202	42227.871094
81.044403	2075289.0
82.052101	64848.160156
82.695	8329.269531
83.059998	217901.09375
95.059998	547263.6875
97.075699	13208.419922
99.055	47792.378906
107.060097	63964.371094
111.7481	8107.080078
118.698898	8105.390137
124.086601	1019836.0
125.070602	178938.796875
142.097107	383236.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121405
PEPMASS=142.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=histidinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121405
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121405
SCANS=5194
52.018101	12426.44043
53.038399	23741.580078
54.033699	183384.796875
56.0494	32795.390625
60.0415	10381.740234
60.044201	150072.703125
60.774101	6727.97998
68.049202	76809.84375
68.208603	8501.870117
69.0448	21245.130859
69.601196	8851.969727
70.064697	8823.519531
73.105202	7721.859863
80.049202	47385.871094
81.044502	2112135.0
82.052299	58145.960938
83.060204	215310.203125
95.060097	547493.3125
95.068398	7118.819824
95.070396	11914.879883
95.075798	7232.209961
97.075798	21407.199219
99.055	37867.988281
100.355904	7540.060059
107.060204	71855.96875
124.0868	946783.8125
125.070801	196057.796875
142.097305	328070.3125
152.443298	8210.240234
170.5383	7062.47998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121406
PEPMASS=142.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=histidinol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121406
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121406
SCANS=5195
52.017899	10929.009766
53.038502	18266.689453
54.033699	182636.796875
56.049301	32784.179688
59.060299	7328.580078
59.239799	7310.910156
60.044201	159229.5
68.049202	92924.09375
69.044502	26844.789062
70.508904	6994.140137
80.039299	6688.089844
80.049202	48981.210938
81.044403	2016552.0
82.052299	66487.367188
82.718903	7153.339844
83.060097	185897.796875
95.060097	544723.375
97.0755	15180.209961
99.055	43730.289062
101.133598	7500.75
107.060097	67987.328125
124.0867	976080.5
125.070702	181007.40625
142.097198	350058.59375
142.109207	12623.540039
152.7854	7751.839844
160.469498	8088.629883
167.1595	7877.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121408
PEPMASS=142.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=histidinol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121408
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121408
SCANS=5196
51.194199	10193.69043
58.0812	11371.349609
62.308601	10346.160156
68.9347	11012.830078
81.044502	31086.810547
83.060303	23079.279297
95.060501	17168.289062
107.059998	14736.790039
124.0867	5473461.0
125.070702	90478.96875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121410
PEPMASS=142.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=histidinol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121410
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121410
SCANS=5197
54.327301	9575.389648
66.353798	9402.120117
68.479797	9444.080078
72.558403	10549.730469
81.044403	24507.609375
83.060097	20342.119141
105.274803	9533.94043
124.0867	4411095.0
125.070702	87463.90625
174.315308	11026.69043
203.852097	10443.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121412
PEPMASS=142.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=histidinol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121412
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121412
SCANS=5198
69.044701	7944.129883
76.227203	9515.419922
78.238998	8290.44043
81.044601	22530.640625
83.060204	22023.880859
95.059898	10757.530273
110.100601	8260.929688
124.086601	4145551.0
124.473198	7813.52002
125.070702	83753.976562
182.406998	10462.219727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121413
PEPMASS=142.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=histidinol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121413
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121413
SCANS=5199
51.985802	7653.490234
54.2701	8257.429688
61.2206	7118.899902
71.568001	7797.75
74.129097	8395.94043
81.044403	20967.240234
83.060097	23914.289062
95.060097	13119.099609
107.059998	11285.089844
124.0867	4377679.0
125.070702	75704.960938
154.820297	7853.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121415
PEPMASS=142.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=histidinol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121415
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121415
SCANS=5200
56.862301	6388.790039
57.612301	6611.609863
69.244202	6473.839844
76.777	6475.439941
81.044701	26377.259766
83.060097	23544.880859
95.060303	14831.360352
95.408096	6687.890137
124.0867	4430873.0
125.070801	95409.71875
145.921204	7546.819824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121417
PEPMASS=150.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methyladenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc(c-2ncnc12)N
INCHI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
INCHIAUX=FSASIHFSFGAIJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121417
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121417
SCANS=5201
52.018002	418391.6875
52.020599	133504.203125
53.013802	268191.8125
54.021099	979360.8125
54.0242	285047.8125
54.033501	861354.3125
55.0256	469110.59375
55.028801	12402110.0
55.032101	2076403.0
55.033901	470469.09375
56.0369	208210.90625
57.044399	1209544.0
57.3125	176264.0
59.060299	326011.6875
64.767097	156202.09375
65.013397	385119.90625
66.020897	654380.375
67.028702	1895374.0
68.037102	259143.703125
69.044296	9095715.0
69.049103	1220825.0
70.1259	181359.796875
79.028603	2884987.0
79.034302	289035.90625
80.023903	275089.90625
81.0317	3402265.0
81.037498	292721.8125
81.044197	1642502.0
82.033401	700434.8125
82.039497	21424220.0
82.0457	2322868.0
82.048401	680905.3125
83.047897	201463.59375
92.023903	6569122.0
92.031097	626592.3125
93.0317	2282813.0
94.039497	4392810.0
94.046997	437873.1875
96.055099	25636690.0
96.062897	2150864.0
96.0662	989841.1875
97.039101	408012.3125
105.545998	169525.703125
106.039497	7765399.0
106.048401	631387.875
107.034599	1349125.0
108.042503	36376420.0
108.055496	5547605.0
109.0504	23011940.0
109.059601	1708198.0
109.063797	823601.875
112.050003	193252.203125
119.034599	626053.875
121.0504	782977.3125
123.066002	53324480.0
123.077202	3118583.0
123.081596	1870520.0
124.050499	273737.40625
126.066704	253843.59375
133.0504	44832912.0
133.063004	2336110.0
133.067993	1473195.0
134.045593	4782806.0
134.057999	423142.40625
135.053497	11453500.0
135.066299	598339.125
137.046005	293901.8125
149.071106	329430.8125
150.076904	561214400.0
150.092102	24114510.0
150.098099	16595000.0
150.616898	240007.796875
151.061005	938419.8125
152.056107	861348.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121419
PEPMASS=150.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methyladenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc(c-2ncnc12)N
INCHI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
INCHIAUX=FSASIHFSFGAIJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121419
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121419
SCANS=5202
54.021301	1434518.0
55.0289	19897810.0
55.0322	3373750.0
57.0448	2659455.0
61.657001	1633686.0
66.0214	2267272.0
67.029099	2173579.0
67.432098	1470194.0
69.044502	20661880.0
69.049103	3010827.0
77.066498	1424191.0
79.0289	4664538.0
79.034103	1410525.0
81.031799	5794501.0
81.044701	2535993.0
82.039703	45096312.0
82.045601	4434839.0
92.024101	13249660.0
93.031898	3758936.0
94.039597	5737916.0
96.055298	46179080.0
96.062897	3179287.0
106.039703	15370810.0
107.035202	3135582.0
108.042801	72286880.0
108.055702	10990240.0
109.050598	41058080.0
121.051003	2573641.0
123.066299	113473104.0
123.077499	6527670.0
133.050705	93485448.0
133.062698	4753117.0
134.045807	9680338.0
135.053802	24749350.0
145.563599	1590572.0
150.077194	1061600000.0
150.0923	44870940.0
150.098495	32297700.0
152.056702	3277117.0
174.932602	1276083.0
199.522507	1573520.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121420
PEPMASS=150.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methyladenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc(c-2ncnc12)N
INCHI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
INCHIAUX=FSASIHFSFGAIJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121420
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121420
SCANS=5203
55.0289	14800290.0
55.071899	1748416.0
57.044601	2835322.0
64.175499	1590696.0
64.974197	1397391.0
69.044403	11740300.0
77.080299	1536965.0
79.028999	4849205.0
81.032097	3547491.0
81.0448	1982878.0
82.039703	25554470.0
82.0457	2196698.0
92.024101	9387159.0
92.030998	2876074.0
94.039703	6062236.0
94.045601	1777854.0
96.055298	29629640.0
100.198502	1748378.0
102.462997	1872641.0
106.039703	11148140.0
106.047997	3153768.0
108.042702	50364600.0
108.052101	3493742.0
108.055901	5054314.0
109.050598	30157910.0
122.598602	1683078.0
123.0662	70322864.0
123.077103	3770848.0
133.050705	52499960.0
134.045898	6635585.0
134.056595	2069126.0
135.053802	16244840.0
135.903793	1768299.0
150.077194	727435072.0
150.0923	29448610.0
150.098495	21852940.0
151.061905	1808379.0
191.044006	1871487.0
195.8974	1758568.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121422
PEPMASS=150.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methyladenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc(c-2ncnc12)N
INCHI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
INCHIAUX=FSASIHFSFGAIJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121422
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121422
SCANS=5204
55.028801	10518550.0
67.029297	1517984.0
69.044403	8453633.0
69.049004	2899093.0
81.0326	1597924.0
81.0448	1394429.0
82.039597	17732240.0
82.045601	1468031.0
86.9711	1442340.0
92.024002	5230101.0
94.039902	3157661.0
96.055199	17499260.0
106.039703	6008656.0
106.257202	1295444.0
108.042702	32111300.0
108.052101	2908837.0
108.056396	4002804.0
109.0504	18387940.0
123.066299	37665940.0
123.077103	1764303.0
133.050598	28746680.0
134.046097	3388321.0
135.053894	9146591.0
144.009094	1339056.0
150.077103	443324288.0
150.092194	21452930.0
150.098007	13761900.0
151.061096	1451097.0
173.497406	1322364.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121424
PEPMASS=150.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methyladenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc(c-2ncnc12)N
INCHI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
INCHIAUX=FSASIHFSFGAIJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121424
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121424
SCANS=5205
54.021301	623256.625
54.0336	901357.6875
55.0289	6454959.0
61.4319	577208.0
67.028999	916605.8125
67.7034	604729.6875
69.044403	4637743.0
79.029099	790736.1875
81.032303	1603548.0
81.044403	804034.875
82.039597	9976912.0
82.045502	991119.0
87.762901	583487.625
92.024101	3054617.0
93.031998	876642.0
94.039497	2180144.0
96.055199	10302610.0
106.039703	3566549.0
108.042702	18164700.0
108.052101	1607733.0
108.055702	2482997.0
109.050499	10291400.0
123.0662	25440540.0
123.077003	1343720.0
133.050598	22867220.0
133.062698	1226567.0
134.045898	2644670.0
135.053802	6049759.0
150.077103	303112000.0
150.092194	12485350.0
150.098404	9054810.0
152.056503	650289.125
155.785995	689875.125
184.522797	688009.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121425
PEPMASS=150.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methyladenine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc(c-2ncnc12)N
INCHI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
INCHIAUX=FSASIHFSFGAIJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121425
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121425
SCANS=5206
81.449799	745969.875
107.482101	761697.875
133.050598	3398956.0
136.465607	696040.875
150.077301	9449100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121427
PEPMASS=150.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methyladenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc(c-2ncnc12)N
INCHI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
INCHIAUX=FSASIHFSFGAIJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121427
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121427
SCANS=5207
54.021	1755602.0
54.033699	3219675.0
55.028801	28054700.0
57.044498	2678887.0
58.602001	1651992.0
59.139099	1368159.0
64.364197	1360017.0
67.0289	3954820.0
69.044403	20458760.0
79.028702	6955590.0
81.031601	6104667.0
81.044502	3016780.0
82.039597	40635952.0
82.106201	1314686.0
92.024101	10730180.0
93.031998	3829829.0
94.039597	9489168.0
96.048897	2443381.0
96.055298	40825928.0
99.667603	1435862.0
106.039497	12112340.0
107.035103	1778976.0
108.042801	69588952.0
108.055603	7689405.0
109.050598	31284960.0
123.066299	78252112.0
133.050705	63676560.0
134.045807	5827647.0
135.053802	16233230.0
150.077301	634386688.0
165.201706	1602820.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121429
PEPMASS=150.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methyladenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc(c-2ncnc12)N
INCHI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
INCHIAUX=FSASIHFSFGAIJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121429
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121429
SCANS=5208
52.7314	1653442.0
54.021099	1680380.0
55.0261	1652926.0
55.028702	29239270.0
61.493801	1298056.0
61.8088	1583981.0
66.021202	1682991.0
67.028397	2519573.0
69.044296	18123150.0
79.028603	3731655.0
81.031799	4462649.0
81.044197	3750003.0
82.039497	36535160.0
84.830704	1429404.0
92.023903	12355790.0
93.031799	2976395.0
94.039497	6614515.0
96.055099	39685760.0
106.039497	11925480.0
107.035202	2233589.0
108.042603	57741060.0
108.055496	6867220.0
109.0504	33271800.0
123.066101	77918624.0
133.050507	65384768.0
133.062302	2815767.0
134.0457	6204342.0
135.053497	14182030.0
150.077103	702969920.0
151.061203	1656856.0
165.545898	1429829.0
181.802902	1748188.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121432
PEPMASS=150.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methyladenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc(c-2ncnc12)N
INCHI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
INCHIAUX=FSASIHFSFGAIJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121432
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121432
SCANS=5209
53.842499	1275472.0
53.918701	1152989.0
54.021198	1217493.0
54.033501	1421024.0
55.028702	27250180.0
57.044399	3023419.0
67.0289	2613526.0
69.044197	17951920.0
76.148102	1364079.0
78.536797	1328552.0
78.604897	1196655.0
79.028702	4953313.0
81.0317	4051830.0
81.044296	2984556.0
82.034401	1703922.0
82.039497	36996620.0
92.023903	10519850.0
93.031502	4160818.0
94.039497	6580677.0
96.055099	39149780.0
106.039597	13105260.0
107.034798	2317835.0
108.042603	63456648.0
108.055496	6485725.0
109.0504	35084740.0
119.035599	1200915.0
123.066002	80174920.0
124.050102	1418752.0
133.050507	63823392.0
134.045807	7624558.0
135.053497	16667780.0
137.416397	1246865.0
150.076996	613243328.0
152.057495	1744453.0
179.108002	1203407.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121434
PEPMASS=150.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methyladenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc(c-2ncnc12)N
INCHI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
INCHIAUX=FSASIHFSFGAIJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121434
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121434
SCANS=5210
54.021	2272046.0
55.028801	26864790.0
57.044601	1530085.0
66.021103	1811707.0
67.028702	4594238.0
68.036499	1343026.0
69.044403	19971560.0
69.334396	1294804.0
79.028702	4483349.0
81.031799	4649556.0
81.044197	3598015.0
82.034401	2141881.0
82.039597	42150392.0
92.023903	9702566.0
93.031799	4255246.0
94.039497	7222124.0
96.048897	2337250.0
96.055199	46037272.0
106.039703	11577980.0
107.035103	1901982.0
108.042702	64633432.0
108.055702	6859761.0
109.042297	1768731.0
109.050499	34804032.0
119.035103	1615895.0
121.0504	1813733.0
123.0662	78192128.0
124.334297	1429565.0
133.050598	57275980.0
134.045898	7225611.0
135.053604	14102240.0
149.565704	1491724.0
150.077194	630298880.0
171.352203	1569717.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121435
PEPMASS=150.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Methyladenine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc(c-2ncnc12)N
INCHI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
INCHIAUX=FSASIHFSFGAIJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121435
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121435
SCANS=5211
53.884499	1252830.0
54.021	1450192.0
55.028702	20593930.0
56.484402	1283808.0
57.044498	1980738.0
65.041801	1261703.0
67.028801	2509545.0
69.044197	12849280.0
79.028603	4464985.0
81.0317	4920919.0
81.044197	3432826.0
82.039497	29129340.0
84.997704	1399513.0
91.334297	1808485.0
91.341103	1321140.0
92.023804	7247589.0
93.031601	2179073.0
94.039398	7185318.0
96.055099	35436992.0
106.039497	10105370.0
107.034798	2700698.0
108.042603	50053260.0
108.055397	5938332.0
109.0504	30241760.0
123.066002	60329220.0
133.0504	48557232.0
134.0457	3871572.0
135.053406	10532280.0
150.076996	598869184.0
183.184906	1454135.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121437
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Heteroxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121437
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121437
SCANS=5212
51.010399	270571.6875
54.033901	581521.8125
55.028801	12448550.0
55.0322	2166158.0
55.034	437185.5
56.012798	1285002.0
67.028801	9427042.0
67.033302	1171553.0
69.044403	15826660.0
69.049103	2160046.0
70.028801	545755.1875
76.699997	326546.8125
83.023499	1172856.0
94.039803	325348.3125
95.023499	1957469.0
96.055199	10706440.0
96.062798	946107.625
97.039299	2260664.0
98.762199	338669.90625
122.035103	589913.8125
124.050102	108752400.0
124.061401	6023341.0
124.066002	3768509.0
135.029907	816913.375
142.060699	23447810.0
142.074402	1249614.0
149.045807	986980.6875
150.029495	12368920.0
150.0439	437083.59375
152.060196	376652.8125
167.056107	184185296.0
167.073593	6407026.0
167.081207	5492249.0
168.0401	8376072.0
173.497498	667484.625
182.055298	311907.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121439
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Heteroxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121439
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121439
SCANS=5213
50.374901	560259.125
54.033901	982164.375
55.0289	10873530.0
55.032299	1908174.0
56.012901	1581240.0
59.557201	529002.6875
67.0289	10568590.0
67.033203	1422293.0
69.044502	16331450.0
69.049202	2132271.0
70.028702	1016905.0
78.2948	490616.59375
79.0289	566064.8125
83.023903	1158174.0
92.830399	610217.125
95.023903	1463555.0
96.055298	9555224.0
97.039398	2431996.0
107.024002	509658.3125
124.050301	108460096.0
124.0616	6519521.0
124.0662	3343292.0
135.0298	651548.625
142.060898	23123530.0
149.046005	1341722.0
150.029694	11090900.0
167.056305	193451392.0
167.073807	6693666.0
167.081497	5937635.0
168.040405	8911891.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121440
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Heteroxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121440
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121440
SCANS=5214
52.018299	38542.828125
53.013699	34068.429688
53.997501	38724.328125
54.0214	55566.949219
54.0336	315381.59375
54.0369	66610.5625
55.025501	229826.40625
55.028801	6111267.0
55.0322	1059462.0
55.033901	226669.09375
56.012798	789461.0
56.0163	135894.296875
67.0243	175055.40625
67.028702	5087529.0
67.033302	665304.1875
67.0354	191898.40625
68.012703	144355.5
68.037498	30994.539062
69.008003	117919.203125
69.039703	278975.59375
69.044403	8209677.0
69.049103	1068041.0
69.0513	279641.59375
70.028397	532303.625
70.033096	53038.359375
79.028702	295533.8125
80.024101	33816.429688
81.007896	198886.796875
81.044403	159329.09375
83.023598	479989.8125
83.0298	53809.210938
84.031502	81265.226562
84.959702	73789.976562
94.039597	121640.0
95.023598	993794.875
95.030998	85045.632812
96.055199	4620911.0
96.063004	395713.6875
96.066299	173152.296875
97.039299	1179851.0
97.047203	88195.367188
102.969597	33287.800781
107.023804	141944.40625
107.034599	169449.296875
109.026901	202288.5
112.736603	28385.939453
121.051201	37003.390625
122.034599	421901.8125
123.066498	54202.019531
124.050102	49259300.0
124.061302	3008150.0
124.066002	1603127.0
135.029907	363145.40625
142.060806	9966696.0
142.074295	497643.1875
142.080002	325412.0
149.045502	709359.8125
149.059998	44522.929688
150.029495	6664324.0
150.044495	276933.3125
150.0504	212220.40625
152.062103	66049.40625
165.069794	126058.296875
166.077393	43557.980469
166.427795	45064.980469
167.056	87074392.0
167.073807	3151224.0
167.081207	2542908.0
168.0401	2572475.0
168.057205	86373.328125
182.056198	52608.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121442
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Heteroxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121442
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121442
SCANS=5215
50.667702	461670.6875
55.028801	9483707.0
55.0322	1793056.0
56.013	1216616.0
56.707001	459785.3125
67.028801	7822973.0
67.033096	1087626.0
69.044403	14125210.0
69.049103	1694025.0
71.743698	550561.375
79.029099	911986.8125
83.024002	941708.6875
84.632401	536916.8125
91.599403	483263.09375
95.023499	1654104.0
96.055199	8253143.0
97.0392	1651979.0
116.509399	561528.8125
122.034798	637577.3125
124.050102	93512928.0
124.061401	5460006.0
124.066002	2901563.0
135.029999	1199811.0
142.060806	20348090.0
149.045898	891001.5
150.029602	10365630.0
152.063202	526243.3125
159.711899	518383.0
167.056107	184599200.0
167.0737	6208836.0
167.081299	5432250.0
168.039993	7664623.0
174.942093	504873.3125
196.144196	504180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121445
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Heteroxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121445
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121445
SCANS=5216
55.0289	8496852.0
55.0322	1429508.0
56.0131	792295.8125
56.4935	473239.1875
67.028801	6510410.0
67.033203	968243.6875
69.044403	10356040.0
69.049004	1192102.0
69.867599	466714.09375
73.636398	531298.125
78.396797	450522.90625
79.029297	684172.875
83.023804	598017.8125
84.960197	756684.1875
89.828903	456673.3125
90.143997	567618.5
95.023598	1342122.0
95.673698	503437.8125
96.055199	5672041.0
97.039299	2098034.0
113.164803	505751.5
124.050201	76269080.0
124.0616	4723146.0
124.0662	2495044.0
142.060898	15793650.0
149.046204	558681.125
150.029602	6938593.0
167.056198	133030400.0
167.073807	5233127.0
167.0811	3791657.0
168.040298	4700390.0
173.498596	1128951.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121447
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Heteroxanthine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121447
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121447
SCANS=5217
72.402702	514019.0
81.557999	473599.5
84.764503	477774.3125
85.439796	603183.8125
96.6726	519979.5
111.389397	478915.0
124.050201	29248250.0
142.060898	29111520.0
142.074707	1477588.0
142.0802	665597.625
143.655106	533101.1875
149.046906	510139.09375
150.029694	5035583.0
167.056305	5954133.0
168.040405	3533190.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121448
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Heteroxanthine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121448
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121448
SCANS=5218
54.719601	27930.910156
69.045097	32806.398438
80.769699	27716.019531
96.055	35904.589844
123.066704	50566.320312
124.050201	18784100.0
124.0616	1141762.0
124.066101	599961.625
141.960999	33475.960938
142.060898	13440670.0
142.074493	678114.8125
142.080093	425409.09375
149.045593	252206.09375
149.087601	29645.199219
150.029602	3863424.0
150.044601	176998.40625
150.050598	117133.203125
156.076797	42132.121094
167.056198	9823028.0
167.073807	371092.6875
167.081299	294606.5
168.040298	1556335.0
168.057404	75293.179688
184.475204	34915.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121450
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Heteroxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121450
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121450
SCANS=5219
54.741001	107099.703125
55.028801	3585893.0
56.012699	366869.8125
67.028702	2561243.0
69.044403	4386991.0
70.028503	181610.0
74.135597	118527.203125
76.191704	112754.203125
79.028603	123902.796875
79.099098	117637.296875
83.023903	206169.703125
95.023598	397548.3125
96.049004	133181.90625
96.055199	2030763.0
97.0392	549373.875
99.326797	115542.0
109.320999	131957.59375
122.034599	156463.703125
124.050301	22859490.0
135.029999	162904.5
142.060806	4846275.0
149.045898	309355.8125
150.029495	2493308.0
167.056198	23357170.0
168.040207	1198659.0
180.458206	137978.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121452
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Heteroxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121452
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121452
SCANS=5220
52.763699	90827.90625
54.033401	101296.398438
55.0289	2713241.0
56.012798	357871.6875
57.078899	90600.257812
60.317799	81812.210938
67.025398	141984.796875
67.028801	2183147.0
69.044403	3312362.0
69.606903	98545.273438
70.028603	153058.203125
79.028999	141650.0
83.023697	217354.796875
95.023697	344930.6875
96.055298	1688353.0
97.039398	456627.1875
122.034698	166541.40625
124.0504	21085020.0
124.223198	92210.78125
135.029694	196605.40625
138.635605	92234.53125
142.060898	4695387.0
144.332108	91328.71875
149.045303	247227.703125
150.029694	2333381.0
167.056396	21749120.0
168.040405	987833.6875
179.136398	96394.226562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121454
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Heteroxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121454
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121454
SCANS=5221
52.228199	102594.203125
54.033699	124858.101562
55.028801	3006878.0
56.012699	302119.1875
67.028702	2310800.0
69.044296	3954297.0
70.028503	187278.09375
73.209999	101250.703125
79.028603	116332.601562
81.008499	127032.101562
83.023499	214474.203125
95.023697	411199.40625
96.055199	1911005.0
97.0392	498879.09375
119.341599	119146.898438
124.050301	20652790.0
131.700699	96741.03125
135.029205	159299.40625
142.060806	4275547.0
145.634293	98282.796875
150.029602	2521294.0
167.056198	21265840.0
167.155396	101992.398438
168.040298	1010488.0
173.517303	217243.40625
196.7285	114875.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121455
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Heteroxanthine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121455
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121455
SCANS=5222
50.702202	112479.101562
54.0336	212197.40625
55.028801	2737755.0
56.012901	293557.6875
66.8321	120325.5
67.028702	2275590.0
69.040497	208006.40625
69.044296	3486498.0
82.191299	143109.0
82.733498	135462.09375
83.023598	253202.703125
95.023598	302533.40625
96.055199	1615630.0
97.0392	382154.5
117.055	119371.203125
122.034401	182315.0
124.050201	19960270.0
135.030197	132234.09375
142.060593	4532576.0
142.073807	225321.59375
149.044907	216542.296875
150.029495	2160035.0
155.973297	146755.90625
167.056107	22483810.0
168.040207	958721.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121457
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Heteroxanthine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121457
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121457
SCANS=5223
51.803799	78113.40625
56.9062	73641.867188
71.0411	83806.039062
124.050301	5947964.0
142.060806	5254304.0
142.074097	179876.796875
149.045807	120386.398438
150.029602	1287363.0
167.056503	331938.6875
168.040207	399465.40625
205.733307	79487.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121459
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Heteroxanthine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121459
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121459
SCANS=5224
64.008202	110185.703125
66.319504	123104.898438
84.9161	128370.203125
85.943901	100752.101562
124.050301	6104709.0
142.060898	5104327.0
149.045807	163502.5
150.029602	1313020.0
156.276901	135650.40625
162.938797	120786.101562
167.056107	301094.90625
168.0401	407719.40625
173.495499	131540.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121461
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121461
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121461
SCANS=5225
51.124199	1067847.0
54.0336	1159689.0
55.017799	1315201.0
70.329803	1090873.0
73.039299	3528586.0
73.324997	1013798.0
77.039597	1431606.0
91.054001	7029762.0
93.057503	2043079.0
95.049599	1902930.0
103.053902	4463634.0
105.069504	6292220.0
106.427299	1089710.0
115.053902	78756752.0
115.064102	5452927.0
116.049202	5982941.0
117.056999	69479888.0
117.069397	22099430.0
117.078598	1909651.0
117.922699	1384511.0
118.064796	31494200.0
118.075104	1670805.0
120.438004	1328138.0
127.0541	1683860.0
128.050095	1554571.0
130.064896	113079000.0
130.076797	6439298.0
131.072906	3865859.0
132.080505	236992096.0
132.092896	12232740.0
132.0979	8228120.0
133.076401	1468626.0
134.061203	1923304.0
140.049393	6448408.0
142.064896	55840860.0
142.078293	3053669.0
143.072693	24094730.0
144.080597	177808400.0
144.094604	8865331.0
144.100494	5372018.0
145.075806	84282768.0
146.059601	3172446.0
155.059998	9107496.0
158.083496	7497714.0
159.091507	429180512.0
159.108002	15918380.0
159.114899	12315020.0
159.389404	1188421.0
160.0755	23300390.0
170.059906	35472232.0
187.086502	246219904.0
187.115906	6148558.0
204.113007	17894480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121463
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121463
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121463
SCANS=5226
73.039703	2995232.0
91.054001	6136420.0
93.057297	3134860.0
103.0541	3092812.0
105.069397	5390102.0
112.233803	1865363.0
115.053902	64036168.0
115.064102	3992467.0
116.0495	4755682.0
117.0569	61150520.0
117.069397	19975910.0
117.078499	1949606.0
118.064697	31150450.0
125.742996	1642313.0
128.049194	1901489.0
129.941605	1640839.0
130.064804	108329696.0
130.076706	5234972.0
131.072601	3449866.0
132.080505	246121696.0
132.092697	12815750.0
132.098007	8746693.0
133.076202	1801466.0
134.060593	2539170.0
140.049698	4414042.0
142.064804	51028040.0
142.085907	1885292.0
143.072601	22217820.0
144.080505	181938400.0
144.094498	7827784.0
144.100296	6710960.0
145.075699	82026096.0
155.059998	6528285.0
158.084305	4905531.0
159.0914	438682304.0
159.107895	15453360.0
159.114807	13233130.0
160.0755	30294770.0
169.076797	1886865.0
170.059799	37170280.0
187.086395	242822400.0
187.116104	7517717.0
204.113098	20911030.0
204.402603	1911151.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121465
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121465
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121465
SCANS=5227
52.3783	1691140.0
71.190102	1857538.0
73.039398	2480630.0
91.054398	5304387.0
103.054398	3680874.0
105.069702	5642066.0
115.054001	74965856.0
115.064003	5253830.0
116.049202	5238771.0
117.056999	71905648.0
117.069504	25909760.0
117.079002	2244928.0
118.064903	31289040.0
130.064896	120651104.0
131.073593	3142367.0
132.080597	261657504.0
132.092697	14910920.0
132.098206	8947012.0
140.0495	5368909.0
142.064896	61599272.0
142.078201	3687891.0
143.0728	23148690.0
144.080597	199424192.0
144.094406	8815135.0
144.100601	8161837.0
145.075806	83439696.0
146.060699	2014665.0
155.060394	7106354.0
158.083603	6000848.0
159.091507	466275712.0
159.108002	19428260.0
159.114807	12774420.0
160.075607	31125680.0
170.059799	37998432.0
187.086502	263978704.0
187.115997	6768623.0
204.113297	19856310.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121467
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121467
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121467
SCANS=5228
58.7006	1982080.0
59.052299	1813497.0
73.039902	1983334.0
91.054298	4778113.0
100.927299	2099962.0
103.054199	4435105.0
105.07	3908070.0
115.053902	46112608.0
115.063698	3156536.0
117.056999	46262360.0
117.069397	14144420.0
118.064903	24525790.0
130.064896	85404928.0
131.0737	2121766.0
132.080597	194368704.0
132.092896	10454080.0
132.0979	6341833.0
140.049698	4301471.0
142.064896	46990992.0
143.072906	15619780.0
144.080597	155282000.0
144.094604	6819465.0
145.075806	67478544.0
145.089905	3109305.0
155.060303	6276425.0
157.077606	1851369.0
158.085403	3616513.0
159.091507	366028416.0
159.108093	13956160.0
159.1147	10198790.0
160.075699	23970590.0
170.059998	26898280.0
187.086594	187760096.0
204.113007	16796290.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121469
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121469
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121469
SCANS=5229
63.805599	1316931.0
75.9487	1434562.0
91.054199	3530613.0
92.846001	1374716.0
105.069901	3802462.0
115.054001	39835832.0
116.0495	3614654.0
117.057098	41242620.0
117.069504	12424740.0
117.078598	2751573.0
118.064903	17458740.0
118.074997	3307613.0
119.5867	1310212.0
130.064896	66363620.0
130.076996	3966665.0
132.080597	143296496.0
132.092896	8084768.0
132.098007	4485836.0
140.050003	2877089.0
142.065002	30632170.0
143.0728	14468900.0
144.080704	108991400.0
144.094299	5366416.0
145.075897	49801740.0
155.060699	3245486.0
158.084702	3048619.0
159.091599	268328800.0
159.108093	11388470.0
159.1147	8340030.0
160.075607	15446970.0
170.059906	19278460.0
187.086594	159516000.0
187.116302	4797321.0
204.113297	10572700.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121471
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121471
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121471
SCANS=5230
51.124199	1067847.0
54.0336	1159689.0
55.017799	1315201.0
70.329803	1090873.0
73.039299	3528586.0
73.324997	1013798.0
77.039597	1431606.0
91.054001	7029762.0
93.057503	2043079.0
95.049599	1902930.0
103.053902	4463634.0
105.069504	6292220.0
106.427299	1089710.0
115.053902	78756752.0
115.064102	5452927.0
116.049202	5982941.0
117.056999	69479888.0
117.069397	22099430.0
117.078598	1909651.0
117.922699	1384511.0
118.064796	31494200.0
118.075104	1670805.0
120.438004	1328138.0
127.0541	1683860.0
128.050095	1554571.0
130.064896	113079000.0
130.076797	6439298.0
131.072906	3865859.0
132.080505	236992096.0
132.092896	12232740.0
132.0979	8228120.0
133.076401	1468626.0
134.061203	1923304.0
140.049393	6448408.0
142.064896	55840860.0
142.078293	3053669.0
143.072693	24094730.0
144.080597	177808400.0
144.094604	8865331.0
144.100494	5372018.0
145.075806	84282768.0
146.059601	3172446.0
155.059998	9107496.0
158.083496	7497714.0
159.091507	429180512.0
159.108002	15918380.0
159.114899	12315020.0
159.389404	1188421.0
160.0755	23300390.0
170.059906	35472232.0
187.086502	246219904.0
187.115906	6148558.0
204.113007	17894480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121473
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121473
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121473
SCANS=5231
73.039703	2995232.0
91.054001	6136420.0
93.057297	3134860.0
103.0541	3092812.0
105.069397	5390102.0
112.233803	1865363.0
115.053902	64036168.0
115.064102	3992467.0
116.0495	4755682.0
117.0569	61150520.0
117.069397	19975910.0
117.078499	1949606.0
118.064697	31150450.0
125.742996	1642313.0
128.049194	1901489.0
129.941605	1640839.0
130.064804	108329696.0
130.076706	5234972.0
131.072601	3449866.0
132.080505	246121696.0
132.092697	12815750.0
132.098007	8746693.0
133.076202	1801466.0
134.060593	2539170.0
140.049698	4414042.0
142.064804	51028040.0
142.085907	1885292.0
143.072601	22217820.0
144.080505	181938400.0
144.094498	7827784.0
144.100296	6710960.0
145.075699	82026096.0
155.059998	6528285.0
158.084305	4905531.0
159.0914	438682304.0
159.107895	15453360.0
159.114807	13233130.0
160.0755	30294770.0
169.076797	1886865.0
170.059799	37170280.0
187.086395	242822400.0
187.116104	7517717.0
204.113098	20911030.0
204.402603	1911151.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121475
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121475
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121475
SCANS=5232
52.3783	1691140.0
71.190102	1857538.0
73.039398	2480630.0
91.054398	5304387.0
103.054398	3680874.0
105.069702	5642066.0
115.054001	74965856.0
115.064003	5253830.0
116.049202	5238771.0
117.056999	71905648.0
117.069504	25909760.0
117.079002	2244928.0
118.064903	31289040.0
130.064896	120651104.0
131.073593	3142367.0
132.080597	261657504.0
132.092697	14910920.0
132.098206	8947012.0
140.0495	5368909.0
142.064896	61599272.0
142.078201	3687891.0
143.0728	23148690.0
144.080597	199424192.0
144.094406	8815135.0
144.100601	8161837.0
145.075806	83439696.0
146.060699	2014665.0
155.060394	7106354.0
158.083603	6000848.0
159.091507	466275712.0
159.108002	19428260.0
159.114807	12774420.0
160.075607	31125680.0
170.059799	37998432.0
187.086502	263978704.0
187.115997	6768623.0
204.113297	19856310.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121477
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121477
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121477
SCANS=5233
58.7006	1982080.0
59.052299	1813497.0
73.039902	1983334.0
91.054298	4778113.0
100.927299	2099962.0
103.054199	4435105.0
105.07	3908070.0
115.053902	46112608.0
115.063698	3156536.0
117.056999	46262360.0
117.069397	14144420.0
118.064903	24525790.0
130.064896	85404928.0
131.0737	2121766.0
132.080597	194368704.0
132.092896	10454080.0
132.0979	6341833.0
140.049698	4301471.0
142.064896	46990992.0
143.072906	15619780.0
144.080597	155282000.0
144.094604	6819465.0
145.075806	67478544.0
145.089905	3109305.0
155.060303	6276425.0
157.077606	1851369.0
158.085403	3616513.0
159.091507	366028416.0
159.108093	13956160.0
159.1147	10198790.0
160.075699	23970590.0
170.059998	26898280.0
187.086594	187760096.0
204.113007	16796290.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121478
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121478
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121478
SCANS=5234
63.805599	1316931.0
75.9487	1434562.0
91.054199	3530613.0
92.846001	1374716.0
105.069901	3802462.0
115.054001	39835832.0
116.0495	3614654.0
117.057098	41242620.0
117.069504	12424740.0
117.078598	2751573.0
118.064903	17458740.0
118.074997	3307613.0
119.5867	1310212.0
130.064896	66363620.0
130.076996	3966665.0
132.080597	143296496.0
132.092896	8084768.0
132.098007	4485836.0
140.050003	2877089.0
142.065002	30632170.0
143.0728	14468900.0
144.080704	108991400.0
144.094299	5366416.0
145.075897	49801740.0
155.060699	3245486.0
158.084702	3048619.0
159.091599	268328800.0
159.108093	11388470.0
159.1147	8340030.0
160.075607	15446970.0
170.059906	19278460.0
187.086594	159516000.0
187.116302	4797321.0
204.113297	10572700.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121480
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121480
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121480
SCANS=5235
69.305199	706199.6875
74.163597	877204.125
100.748299	792879.625
114.224098	822748.375
117.057999	811228.1875
130.066299	1145957.0
132.080505	13948560.0
143.074402	1527731.0
144.081696	1921124.0
145.077194	951354.875
155.733398	824837.6875
159.091599	182092992.0
159.108002	7200520.0
159.114899	5138397.0
187.086594	1147499008.0
187.107605	39057220.0
187.116592	31433050.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121482
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121482
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121482
SCANS=5236
53.827499	2147826.0
61.833	1645005.0
62.033501	1661041.0
65.707802	2173724.0
132.080597	12461510.0
159.091599	140480496.0
175.310501	1975786.0
187.086502	963535616.0
187.107697	32289540.0
187.116394	24843080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121484
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121484
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121484
SCANS=5237
52.699001	1942460.0
64.119698	1826374.0
64.801003	1572633.0
75.587196	1579349.0
79.434097	1554299.0
91.634201	1628207.0
132.080505	6910484.0
159.091507	99038656.0
159.107697	4230863.0
170.059006	1713863.0
187.086395	642853312.0
187.107407	20993820.0
187.116394	16381220.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121486
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121486
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121486
SCANS=5238
52.036598	1261400.0
70.290199	1345186.0
70.354599	1290854.0
78.099602	1264378.0
110.098	1406161.0
132.081406	3089402.0
159.091507	52547200.0
159.107605	2469441.0
187.086395	331708096.0
187.107498	11837630.0
187.116302	9122057.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121487
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121487
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121487
SCANS=5239
91.246696	504083.8125
115.299698	539114.625
132.080902	670976.875
159.091507	12878630.0
173.477905	1064941.0
187.086502	87261136.0
187.116196	2531014.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121489
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121489
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121489
SCANS=5240
73.039497	1430366.0
91.054001	3146335.0
95.048897	848184.8125
103.054199	1502840.0
104.048302	723491.1875
105.069801	2965976.0
115.054001	36316808.0
116.0494	2393938.0
116.061897	666746.875
117.057098	31018120.0
117.069504	8670943.0
118.064903	13636840.0
130.065002	47847152.0
131.072601	1618531.0
132.080597	107779104.0
134.060394	897537.3125
137.927704	785042.375
140.049194	1972125.0
142.064896	23533740.0
143.0728	9458542.0
144.080597	81278656.0
145.075806	36361940.0
146.060104	1199058.0
155.060501	2492199.0
158.083496	2441240.0
159.091599	144850800.0
159.856995	758146.8125
160.0755	8880157.0
170.059799	11964010.0
174.463104	686896.375
187.086502	43091020.0
191.084	889984.5
204.1129	1120709.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121491
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121491
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121491
SCANS=5241
52.371799	690350.6875
73.039299	2516981.0
80.668503	806642.625
91.054199	3368341.0
95.049301	1142230.0
103.054001	2152218.0
104.166801	795917.625
105.069901	3755069.0
108.7976	708895.5
115.0541	33662960.0
116.049301	2354659.0
117.057198	32789210.0
117.069702	8845323.0
118.065002	13766890.0
120.033401	704675.125
128.050201	980423.625
130.065094	47789300.0
131.073303	1084665.0
132.080704	96346880.0
133.076096	1102698.0
140.049805	1305378.0
142.065002	21695830.0
143.072693	9622842.0
144.080704	73679856.0
145.065002	1552046.0
145.075897	31441260.0
155.060501	2581597.0
158.083694	2490805.0
159.091705	139487504.0
160.075699	8654583.0
170.060104	11465340.0
187.086594	42931700.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121492
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121492
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121492
SCANS=5242
55.017799	1311799.0
55.204601	727865.125
73.039703	1795138.0
91.054199	3071059.0
98.082298	708837.6875
103.0541	2501620.0
105.069801	3332538.0
106.065598	1068664.0
115.054001	32723960.0
116.0495	1912991.0
117.057098	31585580.0
117.069504	10130620.0
118.065002	15052970.0
122.502502	867702.875
128.049103	715385.875
130.065002	45745700.0
131.0728	1193443.0
132.080597	99811112.0
134.059998	1161504.0
140.049393	1674962.0
142.064896	20195050.0
143.072601	9079805.0
144.080505	77135504.0
145.075806	36777632.0
145.087296	730684.375
145.089401	1247761.0
146.059998	1409038.0
147.504501	741712.125
155.059799	1774677.0
158.083496	1843922.0
158.844101	825237.625
159.091599	146869296.0
160.0755	8414896.0
170.059906	12616410.0
187.086395	48175020.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121494
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121494
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121494
SCANS=5243
51.8419	724797.0
55.0177	824129.875
59.1786	644322.875
60.067902	818198.6875
65.903999	696473.1875
73.039299	2675269.0
82.762398	667571.875
91.053703	3685451.0
95.048401	1101221.0
103.053703	1804082.0
105.069603	3479275.0
115.053802	33170210.0
116.049202	2000623.0
117.0569	31627140.0
117.069298	9013591.0
118.064697	15249560.0
128.049194	1135330.0
128.061096	776523.625
130.064804	49120460.0
131.073303	1022308.0
132.080399	97354224.0
140.048996	1743597.0
142.064697	21672560.0
142.077606	1277354.0
143.072495	9417496.0
144.080307	72968736.0
145.075607	33626440.0
155.060104	1631244.0
158.083405	2059434.0
159.0914	145543808.0
160.075394	9116372.0
170.059692	10503140.0
187.086304	47462460.0
204.112595	1176180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121496
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121496
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121496
SCANS=5244
50.307701	820183.0
55.017601	842732.3125
57.492802	855214.0
73.039299	965225.5
91.054001	2445801.0
103.053703	1452578.0
105.069702	1554363.0
115.053902	24951210.0
116.048897	1674559.0
117.056999	22875540.0
117.069504	7115730.0
118.064796	10723580.0
130.064896	36716040.0
132.080505	76689248.0
140.049103	1036194.0
142.064896	14974140.0
143.072693	6403450.0
144.080399	52751800.0
145.075699	28562230.0
151.210403	976537.0
155.060394	2253733.0
158.083603	1516704.0
159.091507	113080000.0
160.075195	5801480.0
170.059601	7828561.0
187.086304	37645780.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121498
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121498
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121498
SCANS=5245
63.703499	607289.6875
70.073997	554327.3125
73.529297	625258.3125
116.547302	621532.3125
132.080597	4341614.0
144.080505	1117162.0
151.339905	630981.0
159.091599	51045312.0
187.086594	268737888.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121499
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121499
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121499
SCANS=5246
53.405399	512272.0
53.882401	513330.3125
56.064098	503469.09375
73.9888	506341.59375
109.537399	511643.40625
132.080597	4990347.0
144.081604	726100.875
159.091599	58014760.0
187.086502	305230592.0
201.380798	606324.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121501
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121501
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121501
SCANS=5247
59.828899	590412.3125
62.955399	547418.625
63.1674	604154.125
66.316002	561819.625
68.677101	616498.3125
103.5979	648478.5
132.0811	5568676.0
144.080994	1070384.0
159.091797	63801032.0
187.0867	321398016.0
203.5401	657572.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121503
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121503
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121503
SCANS=5248
56.783001	810630.125
58.7145	917469.3125
75.701897	885574.1875
132.080902	3589117.0
159.091797	40374380.0
187.0867	209090304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121504
PEPMASS=204.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=H-Trp-NH2 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121504
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121504
SCANS=5249
99.439003	526284.875
132.080399	1065993.0
159.091599	14211310.0
187.086594	68500472.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121506
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121506
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121506
SCANS=5250
50.015598	27119.880859
52.0186	23208.619141
52.0313	16201.679688
53.0023	37224.660156
54.033901	28842.130859
55.017799	63302.488281
62.0154	14267.089844
63.023399	37960.339844
64.031502	11702.089844
65.038498	59896.53125
67.041496	262838.6875
67.045998	36823.089844
74.023399	358646.5
74.028702	44483.800781
77.038803	102103.5
78.046501	35239.71875
79.0541	826314.625
79.059898	93683.023438
80.0494	50671.710938
81.044701	15896.209961
82.0289	20108.730469
89.038597	107333.5
89.714699	11743.889648
90.046898	26951.310547
91.054001	260475.796875
91.060997	21454.960938
92.049896	19649.990234
93.057701	17492.949219
93.069702	38639.191406
94.041199	72688.046875
95.049004	282982.6875
95.056396	21424.070312
96.044701	19094.529297
99.1782	12416.19043
102.0466	21795.740234
103.054001	1943805.0
103.062599	150044.40625
103.066399	71185.070312
104.0494	108492.601562
104.062103	41494.019531
105.033798	38874.171875
105.044701	136654.59375
105.057098	69832.09375
105.069702	810485.0
105.078499	63627.050781
106.065002	5105890.0
106.073997	391507.09375
106.077698	176245.203125
107.049004	2264122.0
107.057999	163844.796875
107.061996	80911.367188
108.044098	104428.796875
108.322899	13381.049805
109.012299	12653.799805
113.0392	17751.580078
115.0541	3295888.0
115.064301	204477.296875
115.068298	119940.101562
116.0494	514723.0
116.060303	43448.839844
117.057198	2205178.0
117.067902	181783.59375
117.0755	54290.320312
118.065002	240812.09375
119.0494	28893.619141
120.044701	33299.78125
120.080597	587297.625
121.064796	51036.910156
121.073997	13320.549805
127.649399	12715.009766
128.049393	77645.773438
129.057205	33483.5
130.065094	2931846.0
130.077194	167779.203125
130.082108	90158.210938
130.6362	13977.179688
131.049103	3131708.0
131.0616	175176.796875
131.072906	613898.875
131.085495	40280.589844
132.044403	174752.203125
132.057007	195566.90625
132.080795	2193450.0
132.093201	113464.601562
132.098206	79284.023438
133.052307	2099276.0
133.064804	577311.0
133.076508	77349.851562
134.059998	27403380.0
134.072601	1458909.0
134.077698	938930.6875
135.065002	15507.709961
140.049606	175256.703125
141.057297	103686.0
142.065201	690141.375
142.078598	27798.289062
143.049393	22547.890625
143.072998	455712.90625
144.055603	1598975.0
144.069595	78083.976562
144.075104	50775.699219
145.0522	88377.40625
146.059998	3527980.0
146.074493	162959.40625
146.080399	111257.796875
147.067795	268050.90625
147.090302	23453.869141
148.039307	44681.78125
148.075699	3005461.0
148.090195	137393.796875
148.096207	104835.898438
150.055099	64952.699219
156.044296	24541.460938
157.052597	104247.601562
157.077301	25097.179688
158.060104	5981210.0
158.076294	217550.90625
158.083496	186425.90625
159.067993	6619503.0
159.084305	270435.09375
159.091293	209183.0
160.039398	359764.90625
160.075806	7419464.0
160.092194	292518.3125
160.098907	218870.796875
161.048401	28426.919922
161.0793	13278.769531
162.054993	27540850.0
162.071701	1119876.0
162.0784	848123.875
163.058899	21250.580078
168.0569	27443.189453
170.072601	26048.109375
171.055298	15066.379883
174.079407	57007.789062
175.0867	2309763.0
175.113297	64867.789062
176.070694	244963.09375
186.055099	3018672.0
186.075607	98811.59375
186.084595	86948.84375
202.078003	944.73999
203.058701	14727.959961
203.218506	19648.820312
204.065704	40102380.0
204.088593	1371905.0
204.099106	1196732.0
205.070007	34433.449219
221.092499	724171.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121508
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121508
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121508
SCANS=5251
54.033699	41703.730469
55.018002	71979.65625
63.0233	43344.570312
65.038696	72411.09375
67.041298	248304.59375
67.4515	27361.910156
74.023201	469546.59375
77.038803	117823.398438
78.0466	29850.109375
79.053802	831975.5
79.059601	96393.023438
80.0495	71882.546875
89.038399	135124.796875
91.053802	349048.6875
91.060699	35576.609375
93.07	50650.03125
94.040901	82115.328125
95.048698	350795.1875
103.053802	2280007.0
103.062302	168384.5
104.049202	183603.296875
104.061798	47173.0
105.033699	59104.710938
105.044403	162579.796875
105.0569	100050.703125
105.069504	988951.125
105.078201	85911.96875
106.064697	6308633.0
106.0737	467357.0
106.0774	200886.40625
107.048698	2751579.0
107.057701	206089.40625
107.061699	96170.65625
108.043999	142269.90625
115.053802	3980618.0
115.063904	264076.8125
115.068001	121679.296875
116.049103	600205.8125
116.059502	54883.511719
117.0569	2987676.0
117.067398	235858.0
117.070702	94627.242188
117.636597	29507.410156
118.064598	301178.8125
120.0439	45935.300781
120.080299	739024.3125
121.064499	93041.53125
125.855003	26592.839844
128.049698	75448.75
129.0569	39545.03125
130.064804	3841775.0
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130.081802	137923.59375
131.048798	4126563.0
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132.044205	222415.40625
132.056595	280100.1875
132.080399	2974271.0
132.092804	158359.203125
132.097595	97313.367188
133.051895	2871125.0
133.064499	726349.125
133.076096	104376.601562
134.059692	36076960.0
134.072205	1888849.0
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140.049103	209436.296875
141.057007	153378.59375
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142.078293	44211.300781
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146.079697	127658.101562
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148.089905	183085.59375
148.095901	127026.5
150.054596	66278.789062
156.044495	34171.300781
157.052094	185322.203125
158.059692	8325975.0
158.075607	306923.90625
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159.067596	9023781.0
159.084	348251.6875
159.090897	266216.1875
160.038803	513368.3125
160.075394	10428380.0
160.091797	419184.09375
160.098297	299821.1875
162.054596	39522660.0
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162.078003	1175430.0
170.071594	58481.300781
173.473297	51892.050781
174.080093	39865.761719
175.086304	3325737.0
175.112701	88190.796875
176.070297	420031.90625
186.054596	4700343.0
186.084	144177.09375
204.065308	65889672.0
204.088104	2260812.0
204.098602	1899870.0
205.069901	52835.410156
221.091995	1136620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121509
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121509
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121509
SCANS=5252
53.248299	607009.375
67.041397	765168.1875
74.023598	903590.5
79.053802	2161157.0
81.8237	572385.3125
83.786201	799795.0
90.904503	652499.8125
95.049599	865309.375
98.131897	683658.1875
103.053902	4121919.0
105.069504	1938478.0
106.064903	14082430.0
106.073601	891090.625
107.048798	6276577.0
115.054001	7987208.0
116.0494	1091962.0
116.386597	603936.8125
117.056999	5516091.0
120.080704	1399881.0
130.064804	7965682.0
131.048904	9777026.0
131.073395	1556465.0
132.057007	667768.5
132.080597	6641878.0
133.052002	6166169.0
133.064499	1997852.0
134.059799	77089632.0
134.072403	3719472.0
134.077805	2690742.0
140.048996	664552.3125
142.065201	1050557.0
143.073303	1186185.0
144.055496	5198098.0
146.059906	10339350.0
148.0755	8632087.0
158.059906	18456040.0
158.075607	729598.875
159.067703	20585710.0
160.039795	912385.3125
160.075699	19493280.0
162.054901	79842608.0
162.071396	3101162.0
162.078598	2683218.0
173.476395	1224467.0
175.086502	7639345.0
176.070297	1303275.0
186.054901	8569711.0
204.065506	159456800.0
204.088501	5405365.0
204.099197	4576744.0
207.483704	570115.125
221.092407	2730829.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121511
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121511
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121511
SCANS=5253
52.018398	29501.550781
53.002102	38993.148438
53.0387	29945.609375
53.2356	25309.599609
55.017601	89428.421875
55.020302	26612.589844
56.805801	28502.429688
63.022999	35475.199219
65.038597	30727.589844
65.972198	22954.830078
67.041298	133058.703125
73.579201	24574.080078
74.023201	278561.8125
77.038902	62293.339844
78.046501	40350.660156
79.053802	564715.125
79.059402	59879.859375
80.0495	38319.589844
87.013603	22184.429688
89.0383	95875.023438
91.053703	182701.203125
94.041199	46246.800781
95.048599	242762.796875
103.053703	1571438.0
103.062202	127818.601562
104.049103	109900.796875
105.044197	125721.101562
105.057404	45110.929688
105.069298	659490.875
106.064598	4066933.0
106.073601	289487.0
106.077301	141792.90625
107.048599	1820412.0
107.057602	133306.09375
108.0438	95023.851562
115.053703	2638665.0
115.063904	177673.59375
115.068398	72180.71875
116.048897	380686.3125
117.056801	1843944.0
117.067398	151309.5
118.064598	247776.0
120.044403	43113.019531
120.0802	482657.3125
121.0644	48512.078125
128.049805	41824.390625
129.057098	25752.75
130.064606	2622561.0
130.076599	154096.59375
131.048706	2966759.0
131.061005	169557.0
131.072495	480474.8125
132.044006	193202.296875
132.056396	173449.796875
132.080307	1910808.0
132.092606	92493.453125
133.051804	1800317.0
133.064407	483080.3125
133.0755	69651.710938
134.059601	23424960.0
134.072098	1229588.0
134.077301	794202.375
135.062607	28077.949219
140.048904	157441.203125
141.057007	70644.382812
142.064697	564715.1875
142.449493	26906.910156
143.072495	381124.40625
144.055206	1526813.0
145.051605	73170.390625
146.059494	3098831.0
146.074005	134123.203125
146.079895	88141.132812
147.067307	250444.5
148.075195	2690739.0
148.089798	117086.703125
148.095993	105020.101562
150.054794	41325.230469
157.051804	110915.703125
158.059601	5352144.0
158.075607	182718.296875
158.082993	181536.59375
159.067398	5935316.0
159.090897	164252.09375
160.038803	360427.40625
160.075302	6343629.0
160.091599	242132.5
160.098495	189766.796875
161.013306	33445.878906
162.054504	25145460.0
162.071106	993562.375
162.077896	762591.8125
168.055603	40789.558594
173.476105	59178.828125
174.078293	27173.759766
175.086197	2295355.0
175.113098	77513.34375
176.070099	252066.40625
186.054596	2801074.0
186.083893	76585.25
204.065094	46853552.0
204.087906	1582342.0
204.098602	1353536.0
205.069901	40700.898438
221.091705	871613.625
221.117599	32382.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121513
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121513
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121513
SCANS=5254
52.018501	26783.330078
65.038597	28294.679688
67.041298	65729.609375
74.0233	118852.703125
77.038902	19501.619141
79.053902	220078.90625
84.959503	50491.160156
89.0383	48864.710938
91.053902	85331.328125
94.041199	24869.730469
95.048897	101207.203125
103.053802	695634.875
103.062202	59981.609375
104.049698	35137.511719
105.044403	53306.769531
105.056999	47445.539062
105.069504	284591.0
106.064697	1906228.0
106.073601	140331.90625
106.0774	65946.84375
107.048698	789566.375
107.062103	28467.869141
108.044502	39941.179688
115.053802	1232636.0
115.063904	73601.796875
116.049103	149995.203125
117.0569	827191.0
117.0672	69446.5
118.064796	120584.296875
120.080399	214573.59375
130.064804	1060819.0
130.076599	58830.398438
131.048798	1281286.0
131.061295	65548.710938
131.072601	255523.59375
132.045105	42021.769531
132.056702	91777.367188
132.080505	866169.625
132.092407	43498.21875
133.051895	860702.6875
133.064407	195722.703125
133.075897	31309.730469
134.059692	10960240.0
134.072205	553613.375
134.077393	377848.0
140.049606	55311.191406
141.057205	51542.628906
142.064896	251437.90625
142.0784	41770.25
143.072601	178020.796875
144.055298	735248.3125
146.059692	1568321.0
146.074097	64567.449219
146.079498	44982.480469
147.067398	95648.367188
148.075394	1271477.0
148.089294	52200.578125
150.055496	40535.929688
157.052307	54715.808594
158.059799	2442246.0
158.075607	91197.023438
158.082901	84771.03125
159.067596	2722608.0
159.091003	87033.773438
160.039001	130407.101562
160.075394	3165184.0
160.091797	123884.101562
160.098495	98152.96875
161.013199	27226.980469
162.054703	11984420.0
162.071198	459219.6875
162.078094	377403.6875
170.071594	24379.169922
174.0802	22445.75
175.086304	967380.625
176.070404	140511.90625
186.054703	1358392.0
204.065308	20153980.0
204.088196	667282.6875
204.098907	588132.8125
205.069397	45878.789062
220.578903	30641.199219
221.091995	355263.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121514
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121514
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121514
SCANS=5255
68.299202	25261.179688
77.039803	35630.621094
94.599297	33845.289062
94.6054	31579.789062
100.590302	30044.189453
114.549698	30701.390625
115.056297	42985.179688
133.052002	27152.439453
133.053894	27823.919922
134.059494	72702.296875
146.060501	56526.859375
148.075302	175064.796875
158.0634	43091.078125
159.068497	221720.796875
162.055206	99237.710938
175.086197	361258.59375
186.057297	43103.980469
203.0569	58127.878906
203.0811	54590.71875
204.065201	169795200.0
204.088196	6028627.0
204.098694	5126666.0
221.091995	6292262.0
221.117294	200484.09375
221.1297	167748.0
222.094604	110203.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121516
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121516
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121516
SCANS=5256
84.657204	623933.5
89.6567	654709.625
137.748306	707983.125
175.088196	688767.625
204.065598	196723104.0
204.088806	6640200.0
204.099106	5729036.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121517
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121517
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121517
SCANS=5257
60.191399	16653.230469
61.164398	15503.0
77.656898	15827.120117
159.069305	18209.220703
173.495697	26662.869141
175.087097	21041.089844
193.014893	16214.400391
204.065399	18711280.0
204.088501	640716.875
204.099106	573730.125
205.069595	35160.820312
207.017502	28930.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121518
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121518
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121518
SCANS=5258
67.041603	54501.339844
74.023499	90575.421875
79.0541	221456.796875
91.054298	69234.359375
95.048897	97508.023438
103.054199	500506.5
104.659599	34017.828125
105.069801	182776.796875
106.065201	1196233.0
107.049202	588052.6875
115.0541	765910.125
116.0495	106481.796875
117.057198	468752.8125
118.065002	58175.789062
120.080803	134925.90625
125.913803	35315.011719
130.065201	645982.3125
131.049194	727010.5
131.072906	106576.101562
132.056396	58065.070312
132.080795	460995.5
133.052094	466639.59375
133.064194	103813.0
134.059998	6046002.0
142.065094	186802.203125
143.073196	60663.050781
144.055695	358866.90625
146.059998	728932.0
148.075806	559540.8125
158.060196	1091156.0
159.067993	1308646.0
160.040207	91736.960938
160.075806	1568245.0
162.055099	5514942.0
173.516998	54809.660156
174.664001	36732.011719
175.086594	425630.09375
186.055099	533149.625
204.065704	5397697.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121519
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121519
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121519
SCANS=5259
67.041496	45705.5
74.023399	116011.796875
79.0541	169353.90625
91.0541	68776.3125
95.048798	78106.539062
103.054001	610852.8125
103.975601	35011.230469
105.069801	233799.5
105.125	42993.378906
106.065002	1484717.0
107.049004	577198.875
115.0541	977346.6875
116.0495	125500.398438
117.056999	679454.3125
118.065002	63610.890625
120.080399	117437.5
130.065002	780199.1875
131.048996	973759.3125
131.072601	139848.703125
132.044998	48888.371094
132.056305	98430.367188
132.080704	575968.3125
133.052094	607723.3125
133.064407	104199.296875
134.059906	7202726.0
142.064896	207805.40625
143.072403	100936.398438
144.055496	469286.8125
146.059799	801797.1875
147.0672	57881.910156
148.038696	40894.480469
148.075394	710475.125
153.633606	38966.050781
158.044907	42101.980469
158.059998	1343217.0
159.067703	1622504.0
160.038406	86232.8125
160.075607	1571405.0
162.054794	6109258.0
175.086395	469165.90625
176.070496	47114.871094
186.054703	468746.1875
204.065399	4847898.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121520
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121520
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121520
SCANS=5260
50.817799	49377.71875
67.041298	79407.039062
74.023499	113546.5
79.0541	227689.5
86.554398	51188.109375
86.848999	49582.480469
91.054398	66308.65625
95.048698	64014.890625
103.054001	513182.90625
105.069801	228702.59375
106.065002	1436993.0
107.048897	587039.3125
115.053902	837163.875
116.049301	105777.101562
117.057098	624457.875
118.065102	62536.699219
120.080902	104976.5
121.087601	57058.609375
130.064896	804855.1875
131.048996	816102.875
131.072906	163001.0
132.080704	465626.59375
133.052002	584244.625
133.0634	77327.320312
133.854996	76623.8125
134.059799	7119364.0
134.259399	60511.648438
134.269806	67085.90625
140.049393	57885.839844
142.065201	177549.40625
143.073196	84618.90625
144.055496	376972.09375
146.059692	877263.625
147.067093	82184.78125
148.0755	717860.1875
158.059906	1271075.0
159.053299	99941.078125
159.067703	1445880.0
160.039398	108585.796875
160.075607	1716225.0
161.783401	66827.382812
162.054901	6213857.0
173.499405	60880.101562
175.086304	504671.0
176.069107	53381.539062
186.054703	563339.375
199.086197	94155.34375
203.680893	55581.21875
204.065399	5624337.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121521
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121521
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121521
SCANS=5261
51.473598	36338.878906
55.2794	45413.789062
74.023499	60671.898438
79.0541	95286.648438
91.054001	71187.351562
95.049301	43553.511719
103.054199	340225.1875
105.069801	98961.3125
106.065102	814794.0
107.049103	356311.3125
107.214798	37491.609375
115.054199	520943.8125
116.049301	67510.632812
117.057297	303193.90625
120.080902	82534.148438
130.065201	480334.6875
131.049103	452377.59375
131.0728	96048.476562
132.080902	332998.8125
133.0522	299022.59375
133.063507	67427.007812
134.059998	4281428.0
142.065308	102692.296875
143.072906	62367.109375
144.055603	163320.40625
146.059906	466217.5
148.075806	355512.3125
158.060196	774149.8125
159.067993	933930.625
160.075806	1036393.0
162.055099	3840928.0
175.086594	256559.796875
186.055206	352217.40625
204.065598	3567873.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121522
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121522
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121522
SCANS=5262
59.598701	31130.509766
79.0541	43111.890625
82.212997	33124.929688
91.053802	37230.738281
95.049301	36530.359375
103.0541	194639.796875
105.07	70877.648438
106.065002	462187.09375
107.048798	133545.796875
108.822899	30915.560547
111.636497	33774.421875
115.054001	318580.5
117.057198	177804.796875
118.064598	32939.289062
130.065094	232069.5
131.049103	268054.0
132.080597	196007.796875
133.052094	148223.5
133.063293	49900.378906
134.059906	2242468.0
142.064606	57797.140625
143.072601	37054.519531
144.056	62323.46875
146.059692	285699.6875
148.075607	227774.59375
158.059998	447644.3125
159.067703	492650.0
160.075607	478384.3125
162.054901	2083497.0
173.517197	40930.039062
175.086105	135809.59375
186.054596	214861.09375
204.065399	2051613.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121523
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121523
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121523
SCANS=5263
59.025299	4366.779785
148.075897	11692.240234
159.069107	13952.580078
175.086304	29534.740234
204.065506	12674760.0
204.880493	5816.060059
205.068893	26004.289062
218.139999	5835.600098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121524
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121524
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121524
SCANS=5264
88.381798	29018.839844
93.657997	29911.089844
104.415001	28944.429688
122.551804	33222.730469
132.670105	29815.460938
136.561096	30205.779297
175.085297	35794.769531
203.270493	45398.601562
203.675095	53242.359375
204.065506	25575780.0
205.069794	44894.390625
208.211197	31002.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121525
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121525
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121525
SCANS=5265
66.145203	42014.640625
70.924797	42257.691406
115.641098	44648.359375
134.749298	42091.429688
163.855606	38280.191406
203.660202	71483.296875
203.681503	199379.59375
204.065399	19697010.0
204.462906	147020.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121526
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121526
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121526
SCANS=5266
57.260201	35462.101562
59.047401	32106.880859
77.779198	35126.121094
77.878197	32234.400391
108.748901	29607.849609
162.599396	34890.488281
203.683899	105095.703125
204.065506	9031218.0
204.437302	55379.269531
204.459702	78552.382812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121527
PEPMASS=221.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-5-hydroxy-Tryptophan - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121527
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121527
SCANS=5267
79.888603	15733.790039
80.5131	14384.200195
128.167297	17920.900391
204.065506	1966481.0
219.100204	18432.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121528
PEPMASS=505.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121528
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121528
SCANS=5268
53.014	10755.44043
54.021599	13755.860352
55.0294	56113.488281
57.033401	29008.679688
63.054699	10481.700195
66.021896	8387.580078
67.029297	37915.691406
69.033401	60344.199219
71.048897	129087.601562
71.053802	18097.310547
73.028198	171603.0
73.033203	21584.830078
75.044098	17499.910156
81.033302	72877.546875
82.040001	25037.259766
94.039803	147504.59375
99.0439	282701.09375
110.034698	281662.6875
110.0439	22766.830078
112.051804	12159.200195
117.054497	705275.875
117.065002	47788.640625
119.035103	196647.796875
136.038696	25087.240234
136.579895	44214.269531
137.045593	74700600.0
137.058899	3708792.0
137.064194	2401320.0
137.514603	25788.580078
138.048798	757119.125
138.062805	30657.669922
202.0784	1233.689941
235.082504	31002.029297
253.093597	1483324.0
254.097397	31434.880859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121529
PEPMASS=505.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121529
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121529
SCANS=5269
53.0387	13804.620117
54.021599	17377.810547
55.029301	66653.046875
57.033401	34946.558594
57.036201	13076.080078
62.982498	22478.490234
67.029297	31319.830078
68.727501	12213.120117
69.033401	75932.1875
71.048897	130600.398438
73.028297	196537.5
73.033302	21774.210938
75.267799	11682.160156
81.033401	87650.671875
82.040001	32719.099609
94.039803	168999.0
99.0439	375680.90625
99.052002	36886.070312
110.034798	324939.3125
110.0439	25087.230469
111.621902	15999.099609
112.050003	18920.089844
117.054604	764229.875
117.065102	57884.71875
119.035103	246786.40625
136.038895	30939.269531
137.0457	92102088.0
137.058899	4717517.0
137.064301	2962973.0
138.040298	125907.101562
138.048798	781180.8125
138.062698	30956.660156
202.078201	1161.209961
235.082001	39436.53125
253.093597	1723827.0
253.141098	42724.140625
254.096893	43360.679688
497.471802	17908.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121530
PEPMASS=505.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121530
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121530
SCANS=5270
52.105598	13369.480469
53.038601	18971.039062
54.021599	26382.560547
55.029202	85618.0625
56.5266	14307.490234
57.033199	46340.339844
57.035999	16535.070312
67.029198	51253.878906
68.108803	12715.389648
69.033203	98115.359375
71.048798	151345.5
73.028	248991.5
73.032997	25831.359375
81.033096	91673.570312
82.039803	49134.140625
94.039497	204669.5
99.043602	411426.6875
110.0345	357110.3125
110.043602	25476.869141
112.049698	20510.419922
117.054199	912105.8125
117.064697	65456.511719
119.034798	263074.3125
136.038406	44905.570312
136.578995	32812.398438
137.045303	106066896.0
137.058502	5386854.0
137.063797	3356563.0
137.266602	25741.720703
137.515701	26586.330078
138.040207	132117.203125
138.048492	1002237.0
235.082504	66914.546875
253.093002	2048528.0
253.140503	57494.640625
254.095795	54440.429688
494.003296	15820.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121531
PEPMASS=505.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121531
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121531
SCANS=5271
54.021702	17369.509766
54.5294	19016.609375
55.0294	62362.078125
57.033501	19673.130859
57.973	16216.129883
60.382198	15703.030273
60.981499	16375.860352
65.990997	17974.820312
67.029297	43488.589844
69.033302	56969.640625
69.036903	24406.400391
71.048798	93630.539062
73.028099	163236.203125
81.0336	38034.980469
82.039902	35508.050781
94.039497	143735.796875
99.043701	295083.1875
110.0345	261704.40625
117.054298	729287.5
117.0644	47432.96875
119.034798	211769.0
136.039505	35151.761719
137.045395	84824624.0
137.058594	4067674.0
137.063904	2640871.0
138.040207	121224.101562
138.048706	864858.625
173.497803	30494.859375
235.083801	47610.75
253.093002	1941156.0
253.140503	53689.351562
254.098099	38223.140625
445.790192	21065.560547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121532
PEPMASS=505.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121532
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121532
SCANS=5272
55.0294	16840.150391
55.415199	7945.209961
66.128098	9317.19043
69.0336	12221.219727
71.048897	31435.990234
73.028099	40867.699219
73.033096	16925.050781
81.033798	16405.789062
82.0401	12084.900391
89.976898	10108.179688
94.039803	26464.970703
99.0438	85126.84375
110.034698	78516.023438
114.831703	9083.839844
117.054298	233753.5
119.035103	48694.699219
124.050102	13044.620117
128.046204	11821.549805
136.038696	13922.509766
137.045593	22268720.0
137.058701	1241148.0
137.063904	793281.625
138.048798	239436.296875
148.075806	14278.049805
160.075897	18939.210938
162.055695	13335.5
167.056396	123939.703125
173.497604	21705.400391
176.540298	20011.289062
179.739395	9765.19043
185.544693	18176.179688
189.530304	15701.509766
193.004395	19267.419922
198.042496	56612.410156
198.535004	25391.480469
204.0672	18219.310547
211.013596	27263.810547
221.092896	15354.610352
222.044601	12175.0
231.044098	25743.099609
249.056396	14560.110352
253.093307	527062.8125
254.097397	20572.910156
277.050201	23900.179688
281.067993	16296.05957
295.060608	30163.189453
343.432007	10502.040039
359.055389	10141.240234
395.077698	42375.5
446.488495	9053.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121533
PEPMASS=505.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121533
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121533
SCANS=5273
137.045593	11105910.0
137.058701	850943.125
137.064194	383059.90625
138.048599	74614.171875
160.727097	9098.05957
217.072098	23285.580078
235.082703	383271.0
253.093399	18876720.0
253.125595	622191.8125
253.139404	471690.40625
254.095703	324532.5
273.08609	17201.230469
369.14151	5351968.0
370.144806	166939.59375
389.132996	667752.8125
389.191498	13343.490234
390.135315	19990.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121534
PEPMASS=505.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121534
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121534
SCANS=5274
137.045593	11597860.0
137.058594	887180.8125
137.064194	403589.3125
138.048904	51883.46875
163.063507	17830.880859
167.055206	9679.040039
183.150696	12062.55957
227.848495	11997.179688
235.082794	392163.1875
253.093399	20025270.0
253.125397	661490.875
254.0961	240051.203125
273.085602	19457.669922
369.14151	6472885.0
370.144592	167213.703125
389.133087	917058.8125
390.136108	22536.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121535
PEPMASS=505.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121535
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121535
SCANS=5275
137.045593	4128569.0
137.058701	320468.8125
137.064301	151462.296875
138.050095	20100.0
155.267197	11287.19043
213.375504	13321.209961
216.146194	13162.280273
235.082794	109945.296875
253.093506	6938720.0
253.125504	231260.09375
253.139404	192477.40625
254.095901	97402.039062
269.979614	13236.959961
334.233093	12958.400391
336.199707	15222.379883
339.046387	13355.219727
339.093414	17307.0
369.141602	2553944.0
370.144714	42087.230469
388.71051	14862.469727
389.133087	467532.59375
416.084503	16252.530273
422.116211	153989.59375
422.616211	61128.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121536
PEPMASS=505.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121536
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121536
SCANS=5276
136.8246	7136.27002
137.045593	6487313.0
137.274597	7167.75
138.049393	11806.870117
140.290298	6467.589844
164.779099	8309.799805
172.1026	8615.179688
183.476196	8065.399902
213.510193	8730.80957
235.082901	213466.5
251.994202	10790.299805
253.093399	9415098.0
253.661499	10166.0
254.097595	32117.679688
254.201904	11582.969727
343.020996	9310.519531
357.421295	8563.19043
369.141693	2721564.0
370.145905	24463.880859
389.132996	369058.40625
415.749908	14085.0
426.179901	7925.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121537
PEPMASS=505.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121537
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121537
SCANS=5277
137.045395	7001423.0
138.049103	12617.580078
149.378296	6550.569824
160.953995	7122.009766
165.362503	7661.589844
173.498703	9085.860352
204.7211	8311.860352
235.082397	238255.40625
240.285797	8639.209961
251.975494	12973.25
252.001495	8791.450195
253.093002	10385410.0
254.096298	45410.269531
273.08609	11368.360352
369.141113	2858871.0
370.144592	19655.429688
389.132385	405979.8125
415.639496	11760.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121538
PEPMASS=505.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121538
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121538
SCANS=5278
135.048004	6938.72998
136.600098	8355.05957
136.798004	6281.700195
136.818207	42232.648438
136.836197	28151.189453
136.843903	27594.25
136.864105	10273.25
137.045807	7738321.0
137.2388	16679.169922
137.265594	70383.523438
137.280899	14614.400391
137.482407	7485.330078
137.493698	14483.280273
147.733398	8032.060059
217.071701	15389.099609
235.082703	271906.8125
251.9758	11966.139648
252.522705	44128.078125
252.578201	33351.628906
253.093506	11403720.0
253.576401	17625.859375
253.583298	14913.5
253.644897	74886.34375
253.686707	14472.259766
254.0961	44376.21875
254.191696	13936.230469
254.217194	11068.089844
368.141205	10413.139648
369.141113	2999431.0
370.145905	16947.140625
389.132385	391846.8125
415.666199	9012.919922
415.719391	9371.129883
456.985687	8455.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121539
PEPMASS=505.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121539
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121539
SCANS=5279
136.824799	12489.759766
137.0457	7939762.0
137.259598	8314.379883
138.049194	14655.469727
183.380402	7582.77002
184.452194	8723.549805
185.346497	7827.799805
217.069595	9631.330078
235.082596	286716.90625
251.970398	11438.209961
253.093307	11623130.0
253.630798	11982.379883
254.095993	53450.75
254.194397	16250.620117
254.220993	12932.709961
369.1409	3072181.0
370.142914	18413.929688
389.132111	366175.8125
484.843506	9092.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121540
PEPMASS=505.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121540
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121540
SCANS=5280
136.037994	8262.450195
136.609695	7468.240234
136.814407	13915.55957
136.838699	26240.929688
137.045593	7421641.0
137.2397	14495.25
137.266098	18722.730469
137.287003	11644.69043
139.815094	7048.410156
210.841003	9616.419922
217.071198	10949.5
235.082794	253345.09375
251.999496	17315.730469
252.5103	12868.240234
252.575897	19399.5
253.093399	11076430.0
253.584	11905.540039
253.649506	23975.619141
253.6987	9823.44043
254.096603	49997.261719
254.194702	14060.099609
254.221497	12133.759766
369.141602	2953527.0
370.144196	19429.650391
389.132996	371824.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121542
PEPMASS=253.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121542
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121542
SCANS=5281
53.038502	110696.898438
55.017899	17772.859375
55.028999	594965.125
57.033401	112455.898438
61.815701	8902.400391
65.013298	43991.878906
67.025299	11352.290039
67.028999	174278.203125
69.029503	13346.19043
69.033302	289386.6875
71.049004	327557.5
73.028198	492580.40625
75.044197	11593.879883
77.013199	11983.620117
81.028503	11222.419922
81.033302	163260.59375
82.039803	428671.6875
83.024002	45311.0
92.0242	136670.5
93.008102	22137.419922
94.039803	1189840.0
99.0439	387545.3125
99.478996	11560.900391
109.0504	12912.620117
110.034798	2673712.0
112.050301	128880.398438
117.054497	728693.875
117.063904	11522.589844
119.035103	1905551.0
120.019402	36536.570312
128.045502	78833.273438
136.610794	22659.759766
136.822906	18663.820312
136.832108	11503.929688
137.045593	42620888.0
137.273697	28617.689453
137.286697	11916.669922
137.482895	24346.199219
137.495605	23558.330078
138.029694	120235.898438
138.049393	51981.839844
148.066299	12098.360352
202.078094	825.630005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121544
PEPMASS=253.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121544
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121544
SCANS=5282
53.038502	95303.421875
55.028999	593645.8125
57.033298	90792.726562
61.797001	11239.339844
65.013298	50574.449219
67.025299	11562.019531
67.028999	170737.296875
69.033302	306769.09375
71.012199	9551.429688
71.049004	322171.40625
73.028198	516751.8125
75.043701	20482.730469
81.028603	10204.780273
81.033302	157314.796875
82.039803	423477.8125
83.023697	44321.941406
92.0242	142475.296875
93.008102	13834.709961
94.039803	1196158.0
99.0439	393376.09375
110.034698	2583030.0
112.050301	132992.40625
117.054497	786638.625
117.068497	15122.929688
119.035103	1789509.0
120.019302	30856.410156
128.045395	81779.101562
136.0383	17770.400391
136.609604	62719.589844
136.7836	11817.19043
137.045593	43150672.0
137.302307	12086.570312
137.483795	55429.589844
138.029495	119321.5
138.048996	55817.070312
155.058304	10133.419922
202.078003	681.630005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121547
PEPMASS=253.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121547
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121547
SCANS=5283
53.038502	100788.101562
55.017799	14131.719727
55.028999	601657.3125
57.033401	113849.101562
61.7808	9632.959961
65.013397	43888.800781
67.025299	9418.450195
67.028999	166536.90625
69.033401	271503.1875
71.049004	289040.5
73.028297	505777.8125
75.0439	14521.620117
81.033302	143448.59375
82.039803	437898.90625
83.023903	45293.828125
92.0242	132713.59375
93.0084	20025.070312
94.039803	1208242.0
99.0439	405619.8125
109.050697	12568.530273
110.034798	2579227.0
112.0504	136716.5
117.054604	758440.6875
117.063904	10559.820312
119.035202	1847186.0
120.019203	40749.351562
128.045502	89254.851562
136.038498	11437.549805
136.597702	25648.449219
136.611298	36969.480469
136.807907	34284.011719
136.830002	48724.429688
136.838898	17231.060547
136.846298	24737.320312
137.0457	42110900.0
137.217102	11743.929688
137.268707	65574.492188
137.275299	64229.761719
137.482803	39263.691406
137.496094	29859.710938
138.029602	100331.398438
138.049103	54769.03125
155.057007	15207.580078
202.077805	946.119995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121549
PEPMASS=253.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121549
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121549
SCANS=5284
53.038502	102593.601562
55.018002	18259.669922
55.028999	554015.875
57.033401	100181.703125
61.796902	15176.320312
65.013298	52652.820312
67.028999	148280.203125
69.033302	285739.3125
71.049004	301915.3125
73.028198	476755.3125
75.043999	15676.080078
81.033302	173131.796875
82.039803	405996.1875
83.023804	44698.078125
92.018303	11994.0
92.0243	130590.101562
93.008202	17726.480469
93.918999	12875.429688
94.039803	1169237.0
99.0439	391764.3125
109.881302	12538.959961
110.034798	2441223.0
112.050301	108492.5
117.054497	746659.5
118.863899	9821.610352
119.035103	1783808.0
120.019203	25025.230469
128.045395	73335.09375
136.038605	22451.429688
136.598602	48651.660156
136.612106	41223.109375
136.832794	271650.90625
136.849701	17154.900391
136.859604	20595.310547
136.869003	10888.599609
136.888306	18855.130859
136.905594	15661.25
137.045593	42367200.0
137.192398	19687.400391
137.208801	18178.650391
137.227295	19322.009766
137.2379	39862.878906
137.243698	26542.230469
137.252106	87583.976562
137.266907	148315.40625
137.321106	12517.480469
137.481598	38116.320312
137.495102	51606.25
138.029495	93164.28125
138.049194	59494.910156
202.077896	671.02002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121551
PEPMASS=253.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=33517 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121551
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121551
SCANS=5285
53.038502	77234.328125
55.028999	518832.40625
57.033298	102469.796875
65.013199	36394.179688
67.0289	131371.296875
68.0131	9553.25
69.033203	251836.59375
71.012199	10291.530273
71.048897	286840.1875
73.028198	388200.5
75.043602	15231.879883
81.033203	154621.90625
82.039803	344209.8125
83.023804	37674.53125
84.505302	11047.69043
92.024101	111535.398438
93.007896	14164.219727
94.039703	982864.125
99.0438	314700.3125
109.880203	12354.530273
110.034698	2130251.0
112.050201	111654.703125
117.054398	677699.1875
117.0634	8332.339844
118.859398	10344.870117
119.035004	1522101.0
120.019501	18105.080078
128.045303	78166.359375
136.038193	16271.150391
136.599106	42082.609375
136.612396	18348.169922
136.804398	10452.019531
136.830505	126617.5
136.848495	23510.339844
136.887695	11453.290039
137.045502	36972220.0
137.2388	21759.830078
137.248001	26770.060547
137.268707	94260.898438
137.481003	17627.890625
137.494293	48794.910156
138.029404	90439.15625
138.049103	39761.558594
202.078293	853.340027
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121553
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121553
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121553
SCANS=5286
56.0494	315701.09375
57.033401	194295.09375
58.065102	668310.125
58.068802	76627.976562
59.073002	189726.09375
60.0769	211895.5
60.0807	6408483.0
60.084499	971825.5
60.086399	268500.0
70.065102	70971.65625
71.067902	95726.703125
71.0728	2919196.0
71.077797	363585.1875
71.080101	112774.398438
75.043999	93366.960938
80.974197	36199.550781
84.0812	25242.150391
86.096397	15143530.0
86.102898	1528111.0
86.105797	546160.625
87.100304	26688.759766
88.076103	23445.099609
98.9842	5366595.0
98.992203	446602.3125
98.995598	194562.0
103.958	13929.030273
104.106903	56022192.0
104.115601	4262748.0
104.119202	2117068.0
105.110199	103016.703125
124.999901	17207010.0
125.011299	1008596.0
125.0159	621681.3125
166.064301	13792.160156
181.026398	73906.273438
184.073502	5328429.0
184.102798	153042.90625
185.076004	11832.339844
199.037003	158127.09375
202.078903	636.719971
240.099899	93569.109375
258.110809	6716785.0
259.114014	16241.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121555
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121555
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121555
SCANS=5287
56.049198	653789.5
57.033199	413119.6875
58.064999	1198819.0
58.068501	149682.09375
59.0728	387300.6875
60.076698	410068.09375
60.080399	11734730.0
60.084301	1897981.0
60.086201	436861.8125
70.064796	134300.796875
71.067703	196251.40625
71.072502	5626393.0
71.077499	725860.0
71.079903	193368.40625
72.080101	39968.621094
75.043701	215266.203125
80.973999	89876.609375
84.0811	63829.050781
86.0895	907752.625
86.096001	29136680.0
86.102501	3088164.0
86.105499	1087802.0
87.100197	51163.789062
98.983704	10641420.0
98.991798	918819.8125
98.9953	397319.40625
103.797203	79481.59375
104.106499	121790200.0
104.115196	9792593.0
104.118896	4433520.0
104.418297	73479.1875
105.109703	241298.90625
116.995003	87207.570312
124.5914	37881.980469
124.999397	38592288.0
125.010696	2397683.0
125.015503	1318363.0
126.0047	31271.650391
143.009506	96905.789062
181.025497	208633.796875
184.072906	13950500.0
184.093307	463224.6875
184.102097	399631.8125
199.036301	545267.375
240.098999	307577.40625
257.614594	38865.191406
258.109894	33683800.0
259.112915	52758.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121557
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121557
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121557
SCANS=5288
56.049198	678835.0
57.033298	512141.6875
58.064999	1101896.0
59.072899	358350.6875
60.076698	395222.8125
60.080502	11855290.0
60.0844	1761600.0
60.086201	452498.3125
70.065201	121316.101562
71.067497	172317.296875
71.072601	5753814.0
71.077599	672526.0
71.079903	211663.59375
75.0438	180975.09375
75.0485	54778.800781
80.974297	102528.898438
84.0812	51647.261719
86.0961	29679500.0
86.1026	2924286.0
86.105499	1059769.0
87.099602	79057.726562
98.983803	11275210.0
98.991898	895219.3125
98.995399	410719.3125
104.106598	124739400.0
104.115303	9364305.0
104.119003	4431251.0
105.110001	228001.203125
116.994301	207333.796875
124.999496	42235320.0
125.010803	2408134.0
125.015503	1419557.0
143.009995	324038.1875
181.026199	178818.0
184.073105	15922310.0
184.102402	448898.6875
199.036407	468205.90625
240.099701	321673.1875
258.110199	38316160.0
259.113892	97471.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121559
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121559
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121559
SCANS=5289
58.065201	1718864.0
60.080601	17471160.0
61.903801	765843.5
71.072701	8217695.0
74.893501	760025.375
86.096199	40272420.0
86.102501	1620582.0
98.983902	15197770.0
104.106697	185682000.0
104.115402	6392634.0
104.118896	5019132.0
105.248497	818665.0
107.649101	830148.875
124.999603	63729552.0
131.224396	938380.125
143.011093	1032389.0
155.726196	774631.125
173.4935	1219758.0
184.073303	23290700.0
247.185303	860878.375
258.110291	71797928.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121561
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121561
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121561
SCANS=5290
58.065498	1383229.0
60.080601	9342567.0
60.084301	1369630.0
61.748501	619413.3125
63.549599	681367.625
70.918198	833223.6875
71.072701	4683604.0
75.3256	766378.375
86.0961	24244530.0
86.1026	2569805.0
98.983902	8845238.0
99.220901	689905.3125
104.106697	126632096.0
104.115303	9999723.0
104.119202	4305223.0
124.999603	36301528.0
125.010696	2425163.0
143.0112	1211329.0
147.023895	698257.375
173.495697	1257122.0
184.073303	16671600.0
184.092697	719169.625
199.038193	938943.5
254.968399	898255.875
258.110413	47149632.0
258.157806	1339090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121563
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121563
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121563
SCANS=5291
56.0494	1660269.0
57.033298	1481584.0
58.064999	2643766.0
59.072899	1276183.0
60.080502	34055460.0
67.973396	721542.5
71.072601	15017190.0
81.3423	738314.375
86.096199	79976960.0
98.983902	26456010.0
104.106796	313023008.0
108.699203	793071.6875
124.999702	88954280.0
126.797897	839525.875
173.516006	1422130.0
184.073303	24658600.0
258.110687	13453710.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121565
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121565
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121565
SCANS=5292
56.049198	1453039.0
57.033501	1650767.0
58.065102	3013975.0
59.0728	1666537.0
60.080502	38847128.0
62.589298	1092597.0
62.9533	1066011.0
66.016899	1042349.0
70.065399	994658.3125
71.068802	1414279.0
71.072701	15375530.0
71.190498	991705.625
86.0961	85144960.0
88.944199	1165731.0
98.977303	1515080.0
98.983902	29887170.0
104.106697	354375488.0
110.2658	928404.0
124.999603	96358656.0
133.337494	1115767.0
184.072998	29662040.0
205.821899	1030548.0
220.706604	1055696.0
236.979797	1078081.0
258.110199	17998090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121567
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121567
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121567
SCANS=5293
56.049198	1323945.0
58.064899	2297966.0
60.080502	35219320.0
71.072701	15806300.0
86.0961	83695296.0
88.345802	1118573.0
98.983902	29833460.0
98.990799	1487330.0
104.106697	325515392.0
124.999603	92648160.0
129.698105	1154480.0
143.664795	987401.375
173.517197	2324985.0
184.073105	26610240.0
199.036499	1241787.0
202.387604	1078554.0
258.110291	11341330.0
264.546509	1043119.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121569
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121569
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121569
SCANS=5294
56.0494	1411184.0
57.033298	838602.625
58.065102	1802192.0
60.080601	23771840.0
63.732601	750771.875
71.069	812120.875
71.072701	9128354.0
80.563499	748995.125
82.0513	771148.625
86.096199	61243420.0
98.578697	736975.375
98.976997	1162114.0
98.984001	19002660.0
104.106796	252907904.0
110.519798	777728.1875
112.001602	784490.375
120.241501	773810.6875
124.999603	72546072.0
128.894897	1050364.0
146.795502	830812.125
184.073196	19026020.0
231.661407	917554.8125
258.110596	12531150.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121571
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121571
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121571
SCANS=5295
58.0653	742571.8125
60.080601	14665150.0
63.333199	581377.8125
71.072701	5475757.0
86.096199	33107830.0
98.984001	9719151.0
104.106796	111827696.0
116.541496	574329.125
119.351997	554160.625
124.999702	37365500.0
136.783295	592673.125
184.073303	8701968.0
207.889404	570717.875
220.557297	600656.3125
258.110504	4433654.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121573
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121573
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121573
SCANS=5296
103.956902	663761.3125
103.9645	2168273.0
104.106796	370270400.0
104.239502	484400.59375
104.254097	1696050.0
104.403702	470144.3125
125.000099	444627.09375
134.188995	454626.0
154.614197	406491.3125
173.517197	475499.8125
184.073196	2089795.0
199.036499	1049884.0
240.100296	1101288.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121574
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121574
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121574
SCANS=5297
76.859901	960715.875
100.566902	976117.625
104.106796	297592000.0
112.658401	822161.3125
184.073196	1065233.0
199.038895	1444329.0
238.757706	877331.375
240.099106	1451977.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121577
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121577
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121577
SCANS=5298
69.436699	941129.3125
92.203903	879049.125
92.698303	845012.0
96.743401	931217.5
103.966003	1412315.0
104.106697	220164496.0
104.250999	1538730.0
187.464493	994806.3125
204.804993	944061.8125
211.091995	965928.625
228.860992	1086577.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121579
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121579
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121579
SCANS=5299
66.1381	601187.625
81.984299	622547.8125
88.307999	598803.125
104.106796	100952200.0
115.910103	660669.1875
202.095596	257.440002
210.921906	712437.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121581
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121581
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121581
SCANS=5300
83.807503	216865.203125
104.106796	11527690.0
173.516495	319058.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121584
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121584
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121584
SCANS=5301
86.0961	93932.703125
98.984596	21864.839844
103.7976	23153.119141
104.106598	51931368.0
104.115196	4084125.0
104.119003	1899872.0
104.417999	21747.369141
105.109703	51644.261719
124.999603	306459.40625
125.010399	19524.800781
181.025803	86012.367188
184.073105	837766.125
199.036499	302896.09375
240.099594	356192.6875
258.110291	9462945.0
259.113495	147076.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121586
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121586
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121586
SCANS=5302
81.934601	47402.738281
86.096001	279998.1875
104.106499	146458208.0
104.115097	11982870.0
104.118896	5169384.0
124.999496	486693.40625
181.025497	160208.5
184.072906	1483624.0
199.036194	562582.625
240.099396	785400.125
258.110107	2459073.0
259.112793	536328.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121588
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121588
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121588
SCANS=5303
86.096497	93769.101562
89.709503	51014.609375
103.999001	56966.621094
104.106598	68944992.0
104.115196	5826117.0
104.119102	2418166.0
104.418198	52888.039062
105.1101	98046.976562
114.5037	52332.191406
116.819099	49274.660156
124.999298	144105.5
131.115906	62341.429688
184.073196	492459.90625
187.007095	45838.378906
199.036804	230387.90625
218.249695	50665.011719
240.099701	218008.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121590
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-alpha-Glycerylphosphorylcholine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121590
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121590
SCANS=5304
87.930702	338109.6875
88.627296	330087.5
104.106598	22995140.0
104.115097	1789779.0
135.878906	356757.5
155.092194	352225.8125
159.128693	331119.5
173.4776	650444.375
179.971802	300861.59375
190.602493	310131.90625
197.978897	372040.40625
216.173706	329174.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121593
PEPMASS=367.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltitol - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O
INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1
INCHIAUX=VQHSOMBJVWLPSR-WUJBLJFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121593
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121593
SCANS=5305
51.694698	42841.820312
53.128502	42622.308594
61.471199	46148.628906
68.395103	50149.058594
97.148903	50543.839844
109.7733	47343.261719
123.427597	53272.550781
157.409698	44795.921875
198.131805	58306.621094
205.068298	1803002.0
212.009201	54981.988281
367.121613	11175980.0
368.124512	282326.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121595
PEPMASS=139.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levulinic acid - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121595
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121595
SCANS=5306
53.038502	22270.869141
54.041901	13883.75
55.029099	7615.75
57.479698	8448.969727
66.699303	8238.469727
80.049103	79150.359375
81.052498	67555.328125
82.055801	55192.0
82.0616	15074.139648
88.104897	7912.189941
88.952698	9327.179688
96.0448	10243.780273
100.509697	8136.080078
108.044601	17758.810547
109.047897	20681.939453
110.049202	57788.230469
110.059097	17828.210938
121.028999	9033.820312
121.543404	8034.25
122.060204	10859.820312
139.036301	305522.40625
139.050003	28256.410156
139.076004	286675.5
139.111893	10135.660156
150.079605	8479.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121597
PEPMASS=139.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Levulinic acid - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121597
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121597
SCANS=5307
50.408199	7839.569824
53.038502	20686.449219
54.042	11824.349609
55.0289	42468.320312
55.0541	8473.879883
56.0261	9109.429688
56.032398	18952.009766
67.029198	8780.570312
80.049202	81916.40625
81.052498	66061.5625
82.039703	31608.300781
82.055901	39643.121094
84.046303	8776.089844
92.0243	12907.830078
94.039597	28640.689453
95.043098	8663.879883
97.474403	8756.870117
99.610603	9284.519531
100.800499	7588.879883
102.631401	7576.149902
103.917503	8510.669922
109.048203	15678.19043
110.0495	40199.761719
110.057999	7518.200195
111.030403	9006.349609
111.038101	23044.070312
112.0392	88266.882812
118.362999	8254.0
119.034897	58189.390625
121.042198	26016.160156
122.059799	12956.860352
137.046097	12531.44043
139.036499	254251.09375
139.050003	609891.8125
139.075806	253511.40625
146.1996	12025.099609
146.220093	18519.630859
182.971802	8211.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121599
PEPMASS=115.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dioxy-creatinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)NC1=O
INCHI=InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
INCHIAUX=RHYBFKMFHLPQPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121599
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121599
SCANS=5308
54.879002	41929.609375
72.043999	196629.5
75.074799	43644.679688
87.048302	488180.6875
87.055	15278530.0
87.061699	1906769.0
87.064903	533843.125
88.039001	325140.8125
114.866699	44500.050781
115.050003	13522890.0
115.059998	1106318.0
115.0644	531139.5
128.517105	43803.980469
140.447998	41588.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121601
PEPMASS=115.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dioxy-creatinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)NC1=O
INCHI=InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
INCHIAUX=RHYBFKMFHLPQPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121601
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121601
SCANS=5309
58.028801	82233.96875
60.780899	56043.0
72.044098	172575.59375
72.048401	50765.511719
73.968903	51040.820312
83.343597	58508.078125
87.048401	439553.0
87.055	13688980.0
87.061699	1693730.0
87.064796	428563.5
88.038902	328237.59375
115.050003	12517720.0
115.059998	1019688.0
115.0644	463153.5
132.875595	52209.191406
133.060593	100115.5
173.496994	90826.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121603
PEPMASS=115.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dioxy-creatinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)NC1=O
INCHI=InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
INCHIAUX=RHYBFKMFHLPQPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121603
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121603
SCANS=5310
72.044701	106081.796875
76.727898	64849.691406
87.0485	417819.09375
87.055	13084730.0
87.061699	1606383.0
87.064796	475845.09375
88.039001	283778.0
102.528503	61427.148438
115.049896	11593720.0
115.059998	1003953.0
115.0644	325065.3125
141.338196	65019.878906
200.221695	76016.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121605
PEPMASS=115.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dioxy-creatinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)NC1=O
INCHI=InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
INCHIAUX=RHYBFKMFHLPQPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121605
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121605
SCANS=5311
51.604	54431.628906
57.423599	60689.089844
72.044403	136429.09375
80.910004	63254.78125
81.410599	61532.628906
87.048302	402335.6875
87.055	12476160.0
87.061699	1436848.0
87.064697	435895.0
88.038803	217792.296875
90.6175	55535.601562
97.202103	63587.609375
101.7556	52833.179688
115.049896	11127130.0
115.059998	837671.0
115.064301	411633.90625
172.891907	53192.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121607
PEPMASS=115.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dioxy-creatinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)NC1=O
INCHI=InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
INCHIAUX=RHYBFKMFHLPQPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121607
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121607
SCANS=5312
50.224098	73115.789062
51.807301	59086.578125
72.044098	206156.90625
87.048401	531691.625
87.055	17376180.0
87.061699	2043091.0
87.064903	588240.0
88.039101	392676.40625
100.075302	74387.992188
109.944801	62258.710938
115.050003	15558850.0
115.060097	1225674.0
115.0644	526940.375
128.312195	65479.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121609
PEPMASS=115.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dioxy-creatinine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)NC1=O
INCHI=InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
INCHIAUX=RHYBFKMFHLPQPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121609
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121609
SCANS=5313
59.906399	47544.289062
65.420303	54746.210938
87.048401	279763.8125
87.055	8483108.0
87.061699	1130477.0
87.064903	270060.6875
88.0392	101701.703125
93.752998	51912.101562
106.070297	52867.601562
188.434204	58878.46875
207.293793	55598.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121611
PEPMASS=115.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dioxy-creatinine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)NC1=O
INCHI=InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
INCHIAUX=RHYBFKMFHLPQPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121611
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121611
SCANS=5314
55.2523	45579.78125
69.853699	50741.320312
87.048302	386853.09375
87.055	12252140.0
87.061699	1454059.0
87.064796	419740.09375
88.039001	156262.90625
115.0149	64231.648438
117.457497	51145.789062
169.378998	51848.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121613
PEPMASS=115.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dioxy-creatinine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)NC1=O
INCHI=InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
INCHIAUX=RHYBFKMFHLPQPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121613
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121613
SCANS=5315
51.952499	49539.25
87.048401	282095.0
87.055	8820926.0
87.0616	1094561.0
87.064796	283949.09375
88.039299	134373.09375
91.125397	46946.910156
110.782501	53192.789062
111.564003	45530.679688
173.476196	83124.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121614
PEPMASS=115.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dioxy-creatinine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)NC1=O
INCHI=InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
INCHIAUX=RHYBFKMFHLPQPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121614
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121614
SCANS=5316
61.797501	62622.851562
63.787102	50715.921875
82.3731	50441.21875
87.048401	425529.6875
87.055	13131720.0
87.061699	1608330.0
87.064903	478851.59375
88.039299	137989.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121616
PEPMASS=115.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dioxy-creatinine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)NC1=O
INCHI=InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
INCHIAUX=RHYBFKMFHLPQPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121616
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121616
SCANS=5317
51.7416	64576.910156
53.0131	77970.109375
68.458504	63971.179688
87.0485	308362.40625
87.055	9733905.0
87.061699	1190311.0
87.064903	338022.90625
88.039299	70117.132812
97.996803	75577.210938
98.684303	62034.199219
150.050598	64414.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121617
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isonicotinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121617
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121617
SCANS=5318
50.014801	26355.779297
51.022499	105157.898438
51.025501	20169.710938
52.018002	14918.620117
52.030399	54711.070312
53.001701	15969.839844
53.0131	4174.040039
53.034901	21412.439453
53.037998	526822.6875
53.041199	117371.296875
53.042999	18285.919922
54.033798	5298.72998
67.041199	5775.160156
68.048698	328791.09375
68.053398	54163.851562
69.032799	77806.898438
69.0373	10832.589844
78.033096	1233197.0
78.038696	172846.09375
78.041496	48607.070312
79.035202	68734.140625
79.040901	2036932.0
79.046799	277511.6875
79.0495	74460.4375
80.042801	551000.875
80.048599	15954530.0
80.054497	2165430.0
80.057297	614031.125
88.020897	4695.350098
94.028198	5952.640137
95.035896	8492.540039
96.043404	12373220.0
96.051102	1353125.0
96.054703	459931.90625
96.319901	5448.52002
106.027702	67435.289062
106.036598	7299.359863
110.059196	11051.639648
112.038399	26088.279297
123.030296	14481.75
123.635902	12928.570312
124.038101	39532440.0
124.049301	3051005.0
124.054199	1396594.0
124.443001	9987.889648
173.494705	7597.189941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121619
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isonicotinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121619
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121619
SCANS=5319
50.015099	684879.8125
51.022701	4629451.0
51.0257	1026052.0
52.030602	3200292.0
52.0336	795551.125
53.002102	803573.875
53.0354	2040211.0
53.038399	54890980.0
53.041599	12247220.0
53.043201	2634762.0
54.0336	421401.5
65.107903	331726.40625
68.049202	6631401.0
68.053802	947056.625
69.033203	1960166.0
74.507797	319734.8125
78.033501	16964540.0
78.0392	2314924.0
79.041397	29528930.0
79.047203	3927861.0
80.043297	7369625.0
80.049202	217396000.0
80.055099	29326920.0
80.057899	7993441.0
96.043999	161667600.0
96.051804	16930510.0
96.055298	5628787.0
106.028603	1131351.0
111.031601	351389.5
112.039597	488253.3125
124.039001	623123904.0
124.050102	46483312.0
124.055199	21319160.0
205.190796	339933.6875
207.201202	363478.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121621
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isonicotinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121621
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121621
SCANS=5320
51.022701	5827606.0
52.030499	4135526.0
52.033199	1820259.0
52.874901	1671178.0
53.038399	55144808.0
53.041599	13056740.0
56.606998	1218693.0
61.7752	1264719.0
68.049202	5957631.0
69.033302	1400454.0
69.860001	1359584.0
78.0336	16661440.0
78.039101	1971343.0
79.041397	29298650.0
79.046898	3834991.0
80.043404	8490000.0
80.049202	237969104.0
80.055099	31822350.0
80.057899	9349860.0
96.043999	187780400.0
96.051804	19705120.0
96.055397	6331074.0
124.039001	793725568.0
124.050102	59649840.0
124.055199	27178770.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121623
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isonicotinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121623
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121623
SCANS=5321
51.0229	3195809.0
52.030899	1948011.0
53.038399	34272140.0
53.041599	7831184.0
68.049301	3651907.0
78.033501	11006960.0
78.557999	1228417.0
79.041397	18752950.0
79.046997	2220325.0
80.049202	136108992.0
80.055099	18376900.0
80.057999	4165002.0
91.389	1266995.0
96.044098	103683104.0
96.051804	11305950.0
102.248001	1135771.0
124.039101	401687488.0
124.050301	29923600.0
124.055298	12226800.0
125.647003	1305241.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121625
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isonicotinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121625
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121625
SCANS=5322
51.0229	2101008.0
52.030899	1424638.0
53.038399	20400990.0
53.041599	4610736.0
54.188	758494.625
57.752201	708818.6875
68.0494	1745416.0
68.053398	806095.375
69.033401	783579.375
78.0336	5907931.0
78.039101	1561256.0
79.041397	11294560.0
79.047096	1665689.0
80.043198	2911394.0
80.049202	85731112.0
80.055099	11925500.0
80.057999	2735980.0
96.044098	67189368.0
96.051903	7313909.0
96.055397	2223809.0
106.028503	789677.3125
122.034599	688441.125
124.039101	297918112.0
124.050201	22745750.0
124.055298	9704753.0
124.277802	645827.125
179.839493	807268.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121627
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isonicotinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121627
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121627
SCANS=5323
50.0149	268783.3125
51.0229	960044.375
52.030602	820311.6875
53.038502	11791440.0
68.049301	998447.875
78.033699	2691319.0
79.041397	6131320.0
79.955101	553605.1875
80.049202	43487872.0
80.145798	636877.625
82.941101	250355.703125
83.748398	334207.6875
91.560303	236256.203125
95.921501	322168.3125
96.044197	28721100.0
96.170998	370405.09375
106.028503	303844.8125
123.858704	1252279.0
124.0392	87568000.0
124.225998	765239.0
173.500793	374337.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121629
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isonicotinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121629
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121629
SCANS=5324
51.022999	600463.1875
52.0308	550088.875
53.038502	7956733.0
68.049301	1210117.0
77.905098	220215.90625
78.033699	1872496.0
79.041496	4041517.0
79.955803	506580.0
80.049301	33619568.0
80.145203	313973.1875
85.040298	246744.203125
95.921303	330995.0
96.044197	24786190.0
96.170303	241428.296875
101.2668	207284.296875
123.858704	921264.3125
124.0392	76802408.0
124.215302	438547.5
124.224998	631760.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121630
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isonicotinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121630
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121630
SCANS=5325
51.0229	632665.8125
52.030701	749453.8125
53.038399	9844905.0
56.734402	250303.0
68.049301	1136866.0
73.636299	252301.703125
74.699203	305674.8125
78.0336	2544422.0
79.041298	4859319.0
79.954498	382644.6875
80.049202	38320088.0
80.1483	215332.40625
96.044098	27700920.0
105.469803	296104.0
123.8564	563126.125
124.039101	88185264.0
124.2304	416545.09375
173.514404	341850.90625
206.297897	290972.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121632
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isonicotinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121632
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121632
SCANS=5326
50.9189	228254.5
51.022701	1190210.0
51.8083	245764.0
52.030602	1067348.0
52.988201	377784.1875
53.038399	13499770.0
53.090099	307492.09375
58.060398	238060.296875
62.2258	268047.09375
68.049202	1579403.0
69.033203	460748.40625
74.573303	252769.203125
78.033501	3922428.0
79.036697	362582.59375
79.041397	6816519.0
79.951202	303488.3125
79.9562	1054992.0
80.049202	51161660.0
80.145599	1041410.0
84.4076	225086.59375
93.197197	303315.09375
95.921997	716416.3125
96.044098	35943840.0
96.170502	751798.3125
106.028702	296305.3125
119.501801	247837.5
123.847603	419998.5
123.859802	1856616.0
124.039001	112613904.0
124.224998	1683870.0
130.337799	250512.796875
140.343704	230884.703125
145.476303	288113.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121634
PEPMASS=129.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dihydrothymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1CNC(=O)NC1=O
INCHI=InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
INCHIAUX=NBAKTGXDIBVZOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121634
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121634
SCANS=5327
53.609501	203046.703125
56.012901	7888473.0
56.016399	1741223.0
58.064899	10694250.0
58.0686	2175640.0
58.070499	389455.6875
62.0308	214588.5
68.049599	241835.40625
69.033203	20877230.0
69.037903	3505223.0
69.040298	760511.3125
73.039299	3680104.0
73.044403	613886.3125
78.558403	230134.0
82.684799	205162.296875
84.044098	16445030.0
84.0504	2113281.0
84.053596	619981.875
86.0597	20208160.0
86.066299	2622138.0
86.069603	640583.875
101.070503	1100408.0
112.039001	8846598.0
112.048599	857446.8125
129.065598	45115240.0
129.077606	3149182.0
129.082504	1351554.0
130.049606	5008526.0
135.996704	239624.203125
147.076508	323421.90625
173.475693	618293.875
201.048294	240505.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121636
PEPMASS=129.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dihydrothymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1CNC(=O)NC1=O
INCHI=InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
INCHIAUX=NBAKTGXDIBVZOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121636
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121636
SCANS=5328
56.012901	9125677.0
56.016399	1974306.0
58.064899	12700810.0
58.0686	2515617.0
58.070499	517744.1875
69.033203	21995270.0
69.038002	3451035.0
69.040199	953498.8125
73.039299	3130404.0
73.044296	534011.125
84.044098	14922710.0
84.0504	1815144.0
86.0597	18571590.0
86.066299	2418173.0
89.142998	338053.1875
91.516899	251362.40625
101.070503	1092184.0
112.039001	8006331.0
129.065598	40848900.0
129.077606	2577085.0
129.082504	1461062.0
130.049606	4764148.0
165.951401	331411.0
186.322693	263978.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121638
PEPMASS=129.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dihydrothymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1CNC(=O)NC1=O
INCHI=InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
INCHIAUX=NBAKTGXDIBVZOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121638
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121638
SCANS=5329
53.002201	381632.90625
56.012901	9377383.0
56.016399	1938420.0
58.064899	13754290.0
58.068699	2926676.0
58.090302	292123.09375
66.753899	257372.0
68.0495	280964.1875
69.033203	25216050.0
69.038002	4072087.0
69.040298	892423.375
73.039398	4176410.0
73.044502	680894.8125
84.044098	19754420.0
84.050499	2483763.0
84.053497	748735.8125
86.059799	23793840.0
86.066399	2971904.0
91.684799	255442.5
101.070602	1019102.0
112.039001	11094580.0
112.048698	833302.625
129.065598	53774208.0
129.077698	3600369.0
129.082596	1861778.0
130.049698	6752350.0
130.061493	428656.3125
143.371704	261120.203125
147.075806	276718.40625
150.423706	279059.6875
153.732407	289454.0
157.113998	249197.0
184.215607	312580.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121639
PEPMASS=129.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dihydrothymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1CNC(=O)NC1=O
INCHI=InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
INCHIAUX=NBAKTGXDIBVZOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121639
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121639
SCANS=5330
53.002201	759760.625
56.012901	9853662.0
56.016399	2063485.0
58.064899	12847820.0
58.0686	2657621.0
69.033203	24681610.0
69.038002	4079829.0
73.039398	3900849.0
84.044098	16410530.0
84.0504	2090310.0
84.053497	677983.875
84.283997	288702.5
86.0597	22078640.0
86.066299	2899936.0
97.724998	339824.3125
101.070602	996062.125
112.039001	9784812.0
112.048599	952843.875
129.065598	48754940.0
129.077606	3349350.0
129.082504	1485296.0
130.049698	6012521.0
203.827698	296003.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121641
PEPMASS=129.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dihydrothymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1CNC(=O)NC1=O
INCHI=InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
INCHIAUX=NBAKTGXDIBVZOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121641
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121641
SCANS=5331
56.012901	8088034.0
56.016399	1654108.0
58.064899	12117470.0
58.0686	2222680.0
62.115898	275841.3125
64.641098	255980.796875
65.727097	253545.296875
66.279602	276472.8125
68.0494	513348.6875
69.033203	20947160.0
69.037903	3174457.0
69.7705	253125.296875
69.9851	285830.1875
73.039299	3963219.0
73.044403	472411.09375
84.044098	15067550.0
84.0504	1733716.0
86.0597	21349110.0
86.066299	2603506.0
97.084602	315664.90625
101.070702	916799.1875
101.077202	340074.90625
112.039001	8757916.0
112.048599	726156.625
114.469803	290195.59375
129.065598	43668340.0
129.077606	2794848.0
129.082504	1489389.0
130.049698	5321745.0
135.573105	289696.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121643
PEPMASS=129.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dihydrothymine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1CNC(=O)NC1=O
INCHI=InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
INCHIAUX=NBAKTGXDIBVZOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121643
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121643
SCANS=5332
51.670601	224076.5
52.3605	276523.6875
56.013302	362713.3125
58.065201	441929.3125
69.033203	6870348.0
69.037903	1128773.0
73.039703	426854.8125
84.044098	22982010.0
84.0504	3024731.0
84.053497	771218.875
85.955002	277622.3125
86.0597	9779272.0
86.066399	1167158.0
101.070602	2795469.0
106.3545	225554.40625
110.001297	251295.296875
111.055496	478278.8125
112.039001	9365890.0
112.0485	842615.125
130.049698	4952867.0
172.898499	275084.1875
173.498795	552862.3125
188.804092	262884.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121644
PEPMASS=129.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dihydrothymine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1CNC(=O)NC1=O
INCHI=InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
INCHIAUX=NBAKTGXDIBVZOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121644
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121644
SCANS=5333
53.133202	258495.5
56.233299	248312.59375
58.065102	406012.90625
61.668999	240177.296875
65.678101	272230.59375
68.714996	277013.5
69.033203	5846888.0
69.037903	1017062.0
73.039597	303553.90625
74.619202	267468.6875
84.044098	20844870.0
84.050499	2673927.0
86.059799	9042416.0
86.066299	1072676.0
101.070602	2667286.0
112.039001	8932712.0
112.048599	767253.8125
119.450897	235374.203125
130.049698	4499137.0
132.564301	278251.8125
146.424606	315287.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121646
PEPMASS=129.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dihydrothymine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1CNC(=O)NC1=O
INCHI=InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
INCHIAUX=NBAKTGXDIBVZOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121646
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121646
SCANS=5334
56.013302	394494.8125
58.065201	504580.09375
60.189602	327002.40625
69.033203	7782362.0
69.037903	1300799.0
73.039703	707309.875
84.044098	28523100.0
84.0504	3658821.0
86.059799	12001190.0
86.066399	1425065.0
101.070702	3124618.0
112.039001	11855670.0
112.0485	886904.5
120.228897	393682.90625
130.049606	5818110.0
133.127899	337484.0
133.140503	324928.09375
137.566193	373609.1875
199.423706	310493.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121648
PEPMASS=129.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dihydrothymine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1CNC(=O)NC1=O
INCHI=InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
INCHIAUX=NBAKTGXDIBVZOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121648
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121648
SCANS=5335
58.065102	366974.3125
69.033096	5791390.0
69.037903	1008419.0
69.743698	339116.5
70.346397	371175.90625
73.039902	480364.09375
83.75	353626.1875
84.044098	20341000.0
84.050499	2658754.0
86.059799	8732543.0
86.066399	1160153.0
95.315399	363361.40625
101.070602	2088915.0
112.039001	8481485.0
130.049698	4219412.0
135.444595	345111.90625
159.061798	395467.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121650
PEPMASS=129.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dihydrothymine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1CNC(=O)NC1=O
INCHI=InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
INCHIAUX=NBAKTGXDIBVZOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121650
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121650
SCANS=5336
58.003601	270762.09375
61.282398	277042.59375
69.033203	3558823.0
69.037903	686036.8125
77.024696	262409.3125
79.511002	308144.8125
84.044098	13256430.0
84.0504	1680900.0
86.059799	5891707.0
86.066101	731465.3125
92.192802	264432.1875
101.070702	1513288.0
112.039001	5619924.0
130.0495	2987318.0
173.499207	649147.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121652
PEPMASS=129.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dihydrothymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1CNC(=O)NC1=O
INCHI=InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
INCHIAUX=NBAKTGXDIBVZOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121652
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121652
SCANS=5337
55.017899	4675.399902
56.012901	58366.820312
58.064899	90834.679688
66.382896	3789.870117
67.065804	3372.610107
69.033203	124795.203125
73.039299	11336.5
84.044098	96300.882812
86.059799	115975.203125
112.039001	12668.379883
129.065598	104443.296875
129.266602	3638.310059
130.049606	26303.169922
153.940201	4193.0
162.892105	3892.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121654
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-(Hydroxymethyl)furoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121654
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121654
SCANS=5338
50.015099	752458.8125
50.018002	170184.5
50.0196	33184.578125
51.02	267505.09375
51.0229	7496451.0
51.025902	1744331.0
51.0275	312840.1875
51.719299	8609.530273
52.030899	86761.039062
53.002201	31052.150391
53.013401	14822.379883
53.038502	1649352.0
53.041698	362994.5
53.0434	64521.910156
55.017799	91537.820312
66.009903	10798.080078
67.018204	11617.769531
68.997002	32483.640625
69.028702	147980.796875
69.033401	4091503.0
69.038101	668887.0
69.040497	154228.203125
79.012001	711595.625
79.017799	20884290.0
79.023598	2835113.0
79.026299	839289.1875
81.033401	395879.90625
81.039398	50547.71875
95.012299	26516.960938
97.028397	8217756.0
97.036301	875945.6875
97.039803	297668.59375
125.023399	39798900.0
125.034897	2868889.0
125.039703	1363611.0
143.034195	558274.625
143.048004	34404.160156
146.203094	11929.280273
146.223495	17894.349609
148.040298	14245.070312
202.0784	658.130005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121658
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-(Hydroxymethyl)furoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121658
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121658
SCANS=5339
50.015099	641935.125
50.018002	146849.59375
50.019501	22979.410156
51.02	274171.3125
51.0228	7176822.0
51.025902	1706733.0
51.0275	283852.1875
52.030899	71974.351562
52.033699	18407.230469
53.002201	29088.650391
53.013401	12378.209961
53.0355	63986.53125
53.038502	1589272.0
53.041698	362394.90625
53.043301	61750.089844
54.010201	10022.19043
55.0177	87072.953125
55.021	17932.939453
68.9972	31276.449219
69.0009	12546.950195
69.028702	146127.203125
69.033302	3890512.0
69.038002	654320.5
69.040398	140667.5
79.012001	690094.5
79.0177	19689520.0
79.023499	2750724.0
79.026299	759343.625
81.033302	356546.8125
81.039299	47497.589844
95.012802	19601.830078
97.020401	250142.796875
97.028297	7700013.0
97.036201	849563.6875
97.039703	265214.3125
124.616096	13920.980469
125.023201	35696020.0
125.034698	2649908.0
125.039597	1183361.0
125.4338	15132.099609
143.033997	488878.8125
143.047897	31918.660156
202.078705	602.200012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121659
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-(Hydroxymethyl)furoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121659
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121659
SCANS=5340
50.0149	413329.1875
50.017899	99199.140625
51.019901	195223.296875
51.022701	4819277.0
51.0257	1172624.0
51.027401	186777.40625
51.334499	8069.640137
52.0308	56370.898438
53.0023	15132.5
53.038399	1013219.0
53.041599	236576.09375
53.043201	40372.878906
55.017601	60831.0
55.021	18619.449219
68.997299	14737.660156
69.028503	107248.296875
69.033203	2628361.0
69.037903	445295.90625
69.040199	93345.8125
79.011803	480707.6875
79.017502	13279220.0
79.0233	1921461.0
79.0261	495205.90625
80.0261	10499.519531
81.033096	231952.5
81.039101	30615.269531
95.012703	12607.589844
97.020302	183524.703125
97.028099	5536014.0
97.035896	617271.5
97.039497	214333.59375
124.616898	14871.519531
125.023003	28485550.0
125.0345	2190036.0
125.039299	926485.3125
125.432701	12600.030273
143.033707	395020.59375
143.047195	25916.130859
146.219894	15052.540039
170.443497	10804.610352
175.036499	10000.860352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121661
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121661
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121661
SCANS=5341
50.015099	45334.25
51.0229	112561.796875
53.0023	17568.880859
53.0383	96102.8125
53.041302	23629.789062
55.017502	88222.71875
55.054199	16557.570312
55.364601	12413.990234
62.015099	22147.130859
63.022598	192722.703125
63.0266	24104.929688
64.030899	26711.269531
65.033997	328618.3125
65.0382	8797004.0
65.042503	1594110.0
65.044701	318288.59375
66.046097	34126.480469
66.050003	16862.089844
67.053497	23160.470703
68.996803	33821.578125
69.033401	12335.530273
77.0382	49177.808594
79.053802	548307.8125
79.0597	80006.992188
81.033401	18467.199219
81.069397	654955.125
81.075401	92325.726562
89.0383	97480.742188
90.046204	52672.949219
90.800697	16846.539062
91.0466	1435420.0
91.053703	44163900.0
91.060799	5269416.0
91.064201	1450762.0
94.040703	276573.8125
95.048698	92132.5
105.044296	51791.980469
107.048599	162821.09375
109.064301	919651.8125
109.0737	86637.382812
110.035202	39856.121094
111.043701	16844.539062
119.048599	11396170.0
119.059196	968302.5
119.063797	306842.6875
121.039101	28791.039062
135.044006	16677.890625
136.052795	20271.089844
137.059097	45894968.0
137.072296	3086554.0
137.077698	1423872.0
154.0858	684433.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121663
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121663
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121663
SCANS=5342
50.0154	41499.710938
51.023102	108445.796875
53.002701	21162.169922
53.038502	111660.398438
55.017799	73076.882812
55.054501	13201.80957
58.8895	14639.799805
62.015301	18702.369141
63.0229	173610.09375
64.0308	22905.039062
65.034203	291288.8125
65.038399	8258756.0
65.042801	1476810.0
65.044998	303188.0
65.070503	14870.139648
66.046097	35069.308594
67.054199	25913.939453
68.997101	37719.171875
69.032997	14897.5
75.023003	14664.870117
77.038597	49953.949219
79.0541	463680.6875
79.059998	63171.730469
81.033699	25372.410156
81.069702	642403.375
81.075798	83777.046875
89.038696	103080.398438
90.046501	49372.320312
90.801399	22811.759766
91.046898	1383388.0
91.0541	41909920.0
91.061203	4896240.0
91.064499	1418543.0
91.3088	15371.950195
94.0411	263549.6875
94.0485	29646.310547
95.049103	80360.21875
105.044701	51577.390625
107.049004	145238.0
109.064697	912044.6875
109.074097	83201.632812
110.036201	38011.460938
111.0439	32652.179688
119.049103	11237990.0
119.0597	928797.875
119.064301	316570.59375
121.039398	33133.378906
136.053696	21519.970703
136.593597	22477.839844
136.834793	15333.650391
137.059692	51177400.0
137.0728	3335025.0
137.078094	1638976.0
137.530396	24340.470703
154.086395	840591.3125
154.102005	48992.078125
202.078506	936.650024
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121665
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121665
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121665
SCANS=5343
50.015598	30248.439453
51.023102	129366.601562
52.0313	12011.19043
53.002499	28761.910156
53.038502	135162.40625
53.041599	24854.990234
55.017799	100523.703125
55.021099	22456.669922
55.054501	16698.580078
62.015301	28535.640625
63.022999	237415.5
63.0271	32049.730469
64.030899	28420.630859
65.034302	367148.3125
65.038498	9939388.0
65.042801	1802256.0
65.044998	356909.6875
66.046402	31941.490234
66.050499	13434.5
67.054298	23178.419922
67.058098	16839.830078
68.997101	35140.578125
77.038597	45603.601562
79.054199	581583.625
79.060097	84493.703125
81.0336	31702.160156
81.069901	728512.0
81.075897	103605.796875
89.038902	130440.898438
90.0467	44240.730469
91.047096	1520290.0
91.054199	46350160.0
91.061302	5510346.0
91.064598	1523215.0
94.041298	291740.6875
94.048599	31289.560547
95.049103	103234.601562
105.0448	61910.070312
106.8815	16112.450195
107.049202	161302.40625
109.064903	964311.875
109.074303	90161.132812
110.036201	40238.359375
110.044098	14528.349609
111.044701	28619.169922
117.034203	15512.019531
119.049301	11100280.0
119.059898	932761.3125
119.0644	308143.40625
121.039597	19258.060547
137.059799	44551280.0
137.072998	2971183.0
137.0784	1379834.0
154.086594	676292.0
173.476501	21646.320312
202.078293	696.059998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121666
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121666
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121666
SCANS=5344
50.015202	49446.511719
51.022999	144731.59375
53.002399	32364.880859
53.0383	116311.601562
55.017601	83926.007812
62.015099	28527.449219
63.022701	187950.0
63.0266	23460.169922
64.030602	32579.300781
65.033997	332868.90625
65.0382	9373494.0
65.042503	1858393.0
65.0448	352150.8125
65.070396	19048.410156
66.046303	28543.800781
67.054001	38968.441406
68.996803	39770.878906
77.0382	46085.738281
79.053802	564486.625
79.0597	87047.867188
81.033501	16426.820312
81.069504	769903.6875
81.0755	110374.5
81.078598	29771.849609
89.038399	116644.398438
90.046097	63272.660156
91.0467	1662132.0
91.053802	49417300.0
91.060898	6401153.0
91.064301	1726245.0
91.108704	54158.628906
94.040802	345065.5
94.048203	48141.519531
95.048698	101479.0
105.044296	65229.210938
107.048698	165529.59375
109.0644	1115936.0
109.073799	118408.5
110.036301	36497.679688
111.043999	31627.740234
119.048698	13653930.0
119.059303	1256225.0
119.064003	394505.09375
121.038902	24617.310547
127.132401	17306.259766
135.044098	26010.679688
136.052597	35517.699219
137.059296	55059792.0
137.072296	3913175.0
137.077896	1774155.0
154.085907	840672.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121668
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121668
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121668
SCANS=5345
50.015202	37633.519531
51.0229	127582.898438
53.002399	30223.050781
53.0383	120932.203125
53.812199	14173.19043
55.017502	69507.90625
55.020901	26926.210938
62.014999	20909.640625
63.022598	194351.203125
64.030502	27701.730469
65.033897	317948.90625
65.0382	8959709.0
65.042503	1640894.0
65.044701	342034.59375
66.046204	32535.699219
67.053703	16673.990234
68.997101	31975.019531
77.038399	47271.828125
79.053703	562022.625
79.059601	72054.546875
79.062599	27041.220703
81.0336	18702.449219
81.069397	739868.125
81.075401	107267.203125
89.038498	98714.679688
90.045898	56603.410156
91.046501	1503940.0
91.053703	45863848.0
91.060799	5540931.0
91.064102	1600654.0
91.109398	47172.441406
94.040703	295039.1875
95.048599	93227.609375
105.044403	60576.460938
107.0485	152444.5
109.064301	1001900.0
109.073601	93670.226562
110.036102	36359.589844
111.043602	34654.488281
119.048599	12409050.0
119.059196	1048094.0
119.063797	374446.40625
121.0392	26364.919922
136.052994	25118.0
137.059097	53234400.0
137.072296	3436107.0
137.077606	1734012.0
154.0858	792559.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121670
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121670
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121670
SCANS=5346
51.023399	38660.21875
53.002602	20668.550781
53.0392	14365.360352
55.018398	21726.240234
62.015301	12216.719727
63.0233	38752.480469
65.039001	70690.34375
77.039299	10287.160156
89.038696	21327.849609
90.681503	14651.929688
91.054497	111448.703125
119.0494	20432.710938
136.052795	21651.189453
137.059402	79548528.0
137.072495	5016265.0
137.077805	2534924.0
154.086105	4595362.0
154.1017	247978.703125
154.108093	132659.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121672
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121672
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121672
SCANS=5347
50.015499	17293.380859
51.0233	42934.960938
53.002701	19167.470703
53.039001	20930.960938
55.0182	19593.359375
60.221298	14006.299805
63.023499	25662.359375
63.155201	9880.209961
65.039001	53261.898438
89.039001	19979.099609
91.054604	97166.351562
104.984398	15433.179688
136.052704	21432.560547
137.059402	77333664.0
137.072495	4864958.0
137.077805	2469131.0
154.086105	4468256.0
154.1017	239821.09375
154.108093	131600.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121674
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121674
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121674
SCANS=5348
50.015499	15977.160156
51.0233	28240.490234
53.002499	14976.0
53.039001	23359.320312
55.018299	23276.470703
63.023399	36564.410156
65.039001	72033.742188
66.920898	13034.179688
89.038803	26222.289062
90.696198	16683.300781
91.054703	123510.203125
119.049797	31712.150391
136.052399	21168.130859
137.059494	86613840.0
137.072495	5379862.0
137.077896	3186405.0
154.086105	4456579.0
154.101807	231437.796875
154.108398	139821.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121675
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121675
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121675
SCANS=5349
51.023399	36883.359375
53.002602	22048.109375
53.039001	14470.620117
55.0182	20521.470703
63.023201	28440.349609
65.039101	42231.691406
80.025398	14700.55957
89.038696	18583.119141
91.054497	110107.898438
119.049103	22861.779297
137.059296	80843296.0
137.072403	4748525.0
137.077698	2925581.0
154.085999	2294202.0
154.108307	67139.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121677
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121677
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121677
SCANS=5350
51.0233	31024.240234
53.002602	23574.660156
53.039101	14991.450195
63.0233	21775.810547
65.039001	46369.46875
89.038902	20576.800781
91.054604	83998.226562
137.059402	67238840.0
137.072403	4176416.0
137.077805	2383357.0
154.086105	614253.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121679
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121679
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121679
SCANS=5351
50.7439	31498.109375
51.023102	33674.101562
53.0383	53544.539062
55.017799	48930.03125
63.022999	93158.109375
64.9701	58040.078125
65.038399	3652779.0
65.044502	95499.953125
65.108704	56407.289062
67.853996	32717.730469
77.038498	32350.269531
79.0541	204083.90625
81.069702	260373.5
90.935799	26167.109375
90.940804	238148.796875
91.0541	16915330.0
91.1642	104045.601562
91.171204	145356.703125
91.175903	39323.628906
94.0411	84998.59375
95.048897	50276.601562
102.360901	33686.171875
104.543098	34697.960938
109.064598	302462.8125
118.879997	49200.871094
119.049004	3543270.0
136.850403	172034.09375
137.059601	14438010.0
137.263504	73959.953125
137.275406	84002.382812
160.075394	45191.429688
188.918793	41104.488281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121680
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121680
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121680
SCANS=5352
53.038399	36621.96875
59.173901	31620.519531
63.0228	55928.0
65.038399	3339232.0
65.105598	42352.859375
79.053902	142117.40625
81.069702	271739.8125
82.733299	43667.289062
90.9347	79165.578125
90.939796	161922.59375
90.946404	76238.773438
91.054001	15954130.0
91.156601	36417.179688
91.164703	111862.898438
91.171501	83011.976562
91.177399	47615.050781
94.041	48363.949219
107.049301	52615.949219
109.064499	366183.3125
111.001801	35832.480469
119.048897	3420551.0
136.837997	40286.589844
136.848602	92755.078125
136.862305	53986.628906
137.059494	13423330.0
137.248901	39893.410156
137.264297	91467.4375
137.275894	78879.789062
154.085907	57817.039062
160.075607	74700.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121682
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121682
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121682
SCANS=5353
53.038799	33616.609375
56.524899	31985.839844
63.0229	65357.449219
65.038399	3420854.0
75.071602	33437.519531
77.848503	30068.619141
79.054001	171869.5
81.069603	246606.5
88.3321	30314.470703
90.940399	157060.703125
90.946198	74268.320312
91.054001	15206900.0
91.164902	75364.65625
91.170998	85132.773438
91.175598	42340.378906
94.041298	85582.171875
107.049103	77973.21875
109.064598	307385.6875
119.049004	3471899.0
136.850006	126902.601562
136.860397	46474.589844
137.059494	13565160.0
137.275101	65629.0625
154.086594	56734.898438
160.076401	44522.371094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121684
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121684
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121684
SCANS=5354
53.038601	33574.070312
63.0228	50609.070312
64.969597	68538.890625
65.0383	2876012.0
65.108803	47882.421875
79.054001	120870.296875
81.069504	190190.40625
90.933296	49552.011719
90.940697	235404.90625
91.053902	12781840.0
91.1605	36606.101562
91.171303	215832.40625
94.0411	81965.523438
95.049103	32589.759766
107.048897	32887.480469
109.064499	203416.296875
116.896202	30431.220703
118.8787	48388.949219
119.048798	2834812.0
119.223	36570.550781
136.850204	166999.203125
137.059402	11570330.0
137.276093	161769.0
154.085693	41920.070312
160.075607	60486.128906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121686
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121686
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121686
SCANS=5355
54.322701	26815.439453
59.357899	31161.539062
60.017399	26141.400391
62.7155	26355.5
63.022701	50886.050781
65.0383	2489776.0
67.4842	32578.130859
79.053902	125624.898438
81.069603	160714.796875
91.053902	10607680.0
94.0411	69516.046875
100.585098	26203.009766
109.064598	194053.09375
119.048897	2139851.0
136.030197	27517.279297
137.059402	9244491.0
142.487305	29724.150391
154.085999	51744.371094
160.076004	68522.476562
196.419495	27862.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121687
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121687
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121687
SCANS=5356
54.827599	3298.580078
64.612503	3892.080078
67.769798	3174.76001
79.114601	3541.73999
101.060204	3361.02002
137.059296	2048364.0
159.770996	3473.76001
164.9561	3417.810059
169.687195	4486.390137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121689
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121689
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121689
SCANS=5357
54.2957	3882.939941
63.050598	3289.209961
136.843094	4309.560059
136.852005	4783.879883
137.059494	2015243.0
137.281601	4533.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121691
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121691
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121691
SCANS=5358
50.229801	3083.129883
62.264	4014.23999
77.543297	4020.050049
85.641197	3596.909912
89.685799	4015.02002
108.388702	3416.179932
136.8367	8655.490234
136.849899	24247.099609
136.862793	4510.870117
137.059494	1918115.0
137.261597	11736.169922
137.277298	17427.5
137.288101	6585.890137
142.191193	3391.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121693
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121693
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121693
SCANS=5359
73.805702	3798.179932
74.150497	3579.409912
79.404099	3564.600098
91.896698	3271.330078
94.651604	3338.899902
100.901398	4252.359863
110.954201	3266.399902
137.059402	1932551.0
152.297195	3795.149902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121695
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=dopamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121695
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121695
SCANS=5360
58.184101	3547.719971
60.822399	3414.300049
72.864403	4064.469971
136.848801	11835.200195
136.867905	4668.939941
137.059402	1721979.0
137.264893	8243.610352
137.276505	9911.200195
196.938293	3251.77002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121696
PEPMASS=161.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121696
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121696
SCANS=5361
50.015598	106627.703125
51.023201	181975.203125
52.018902	46534.511719
52.0312	27120.919922
56.0495	65613.492188
56.0522	31663.310547
62.015499	43413.28125
63.023499	114918.898438
65.038498	357831.40625
65.042702	44998.679688
66.033699	143814.09375
67.041496	271576.8125
75.023003	63730.429688
77.038597	507179.6875
78.046402	187850.203125
79.054398	47177.5
89.038696	505233.3125
90.046303	521990.90625
91.046997	285902.8125
91.054199	8841757.0
91.061302	1012014.0
91.064598	309161.5
95.049103	1691177.0
95.056702	168219.203125
95.059998	49707.179688
101.039001	69080.28125
102.046402	252026.703125
103.054199	1912948.0
103.062698	184956.203125
104.0494	423627.3125
105.044701	1265315.0
105.053497	107004.398438
105.069603	90640.40625
114.046898	49217.449219
115.054298	16947450.0
115.064301	1390999.0
115.068703	571715.5
116.049698	1065178.0
116.061996	1790539.0
116.072098	153541.59375
116.077003	69102.117188
117.057701	8909365.0
117.069702	22187910.0
117.079903	1906879.0
117.084602	742482.8125
118.065102	1081353.0
118.075104	87960.726562
119.050201	71348.921875
119.060799	36849.730469
126.046501	323679.0
127.054298	2654575.0
127.066101	191453.0
127.071297	88133.328125
128.049606	2490400.0
128.061996	1245829.0
128.073303	144659.5
129.044998	393137.0
129.057404	953939.125
129.069	66986.289062
130.064896	130167.296875
131.073105	44994.839844
132.080902	801227.375
132.093094	61470.480469
133.064896	39698.5
134.060104	556240.125
140.051102	55303.929688
142.065399	1604569.0
142.078903	87429.25
143.073196	23170430.0
143.087296	1400509.0
143.092804	744577.625
143.578506	110682.796875
144.080795	175553104.0
144.094696	10522860.0
144.1008	5868760.0
144.586594	75897.226562
145.064896	3728614.0
145.079193	191457.59375
145.084793	124772.101562
146.060196	1060094.0
146.073898	57440.25
155.060593	8489445.0
155.076096	440940.5
155.082504	257527.0
156.057495	64355.78125
160.075394	183181.40625
161.079407	91909.476562
161.107498	271394.8125
173.476501	56693.511719
202.079102	965.570007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121698
PEPMASS=161.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121698
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121698
SCANS=5362
50.015701	29752.109375
51.023499	50564.679688
52.018799	19811.939453
63.023602	53914.769531
66.312798	35265.578125
77.039299	52719.050781
89.039299	45764.890625
91.054497	27490.830078
115.054398	81616.53125
117.056999	48107.300781
118.064499	32302.279297
130.065201	35926.300781
143.073303	181818.59375
143.577805	47173.78125
143.838196	35315.308594
144.080704	148362400.0
144.094604	9443418.0
144.100693	4752986.0
144.588196	35777.949219
161.107498	9036739.0
161.123993	470005.90625
161.130798	304420.59375
202.078293	1114.400024
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121700
PEPMASS=161.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121700
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121700
SCANS=5363
50.0154	42665.660156
51.0233	71395.21875
59.091202	29655.419922
63.023399	94757.59375
77.0392	74983.132812
89.039299	82961.6875
91.054398	66127.976562
115.054298	138535.703125
117.056503	48256.949219
130.064606	59229.609375
142.066605	81706.6875
143.072906	219590.59375
144.0802	224354592.0
144.094101	15235540.0
144.100296	7004137.0
161.106995	5572145.0
161.123505	297860.90625
161.130493	210271.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121702
PEPMASS=161.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121702
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121702
SCANS=5364
50.015202	56618.570312
51.023201	80647.90625
58.624298	32364.039062
59.433498	29040.720703
63.0233	92289.359375
66.390602	34596.988281
71.159203	41701.46875
77.038902	91926.65625
89.038902	93695.78125
91.054199	74219.09375
98.198799	46925.539062
115.054001	110250.101562
117.056702	59937.398438
118.063904	50001.71875
143.072205	181196.5
143.837708	44870.730469
144.080093	208876800.0
144.093903	12677430.0
144.100006	6680641.0
161.106705	4293390.0
161.123398	214927.40625
161.130096	143238.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121704
PEPMASS=161.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121704
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121704
SCANS=5365
50.596802	31698.0
51.023399	60896.308594
63.023201	72968.882812
76.031303	32973.980469
77.038902	68818.882812
89.039101	75872.851562
91.054604	60980.921875
115.054497	68815.289062
117.0569	61484.390625
132.080994	63848.890625
143.072693	214184.09375
144.080307	177505600.0
144.094101	11148610.0
144.100296	5901559.0
144.588303	56735.21875
161.106995	1617849.0
161.123093	79882.117188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121706
PEPMASS=161.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121706
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121706
SCANS=5366
50.015499	41211.070312
51.0233	39760.488281
52.0186	26882.720703
55.408401	25430.660156
63.023201	35819.390625
77.038902	49073.058594
82.396103	28590.660156
86.351997	29096.550781
87.3144	32667.109375
89.039101	53439.75
91.054398	45712.859375
109.049103	34884.410156
115.054398	62366.761719
117.0569	79321.382812
123.118301	38845.769531
132.080902	52315.28125
133.083694	166711.796875
143.072601	163078.90625
144.0802	135759696.0
144.093994	8276351.0
144.100204	4566070.0
161.078705	211705.203125
161.1064	96191.023438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121707
PEPMASS=161.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121707
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121707
SCANS=5367
61.5546	6923.919922
63.581799	8255.450195
65.0383	32325.400391
67.041496	11685.990234
77.0383	50201.460938
78.045998	15560.240234
89.0383	31644.699219
89.2621	9407.589844
90.046097	32841.570312
91.053902	605933.1875
95.042397	10559.730469
95.048698	122385.5
102.046402	15163.719727
103.053902	133538.90625
104.049103	23711.349609
105.044403	62946.21875
115.053802	1079196.0
116.049103	69659.273438
116.061699	100334.796875
117.057098	501683.40625
117.069504	1399072.0
117.246902	8420.459961
117.3181	8360.05957
118.064697	68773.773438
126.045898	11631.070312
127.054001	225623.90625
128.049103	137715.09375
128.0616	60580.5
129.044098	23400.980469
129.057007	41556.371094
132.080307	47228.910156
134.059799	39772.28125
142.064896	103882.296875
143.072601	1466335.0
143.834106	13299.900391
143.850006	44956.261719
144.080399	9660142.0
144.296097	16889.880859
144.319397	41372.308594
145.064407	255434.796875
146.059906	57757.070312
155.060104	335664.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121709
PEPMASS=161.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121709
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121709
SCANS=5368
54.097698	7628.279785
58.771702	7535.120117
61.3255	8002.700195
65.038498	20188.560547
67.041496	16634.289062
77.0383	39425.019531
78.045898	9983.150391
89.038498	27404.160156
90.046097	30773.169922
91.053902	462416.09375
95.048798	102645.703125
102.046303	12290.209961
103.054001	91232.578125
104.0494	17406.710938
105.044502	51004.820312
115.053902	851616.8125
116.049301	50506.800781
116.061699	89975.859375
117.057098	410639.09375
117.069603	1044600.0
118.064903	54405.429688
126.045998	11317.860352
127.054001	171709.703125
128.049194	108031.703125
128.061798	49800.878906
129.045197	15261.900391
129.057098	40484.339844
132.080597	29124.179688
134.059601	30897.539062
142.065002	74842.578125
143.072693	1090890.0
143.829102	9551.790039
143.841293	26418.789062
143.851807	37829.070312
143.864899	34586.480469
143.878799	21287.080078
144.080505	7787056.0
144.288605	25966.679688
144.303894	46338.828125
144.315598	33250.160156
144.325806	13173.889648
145.064499	181510.90625
146.059799	47003.839844
155.060196	282686.5
160.075699	11894.610352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121711
PEPMASS=161.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121711
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121711
SCANS=5369
51.023201	7432.450195
62.459301	8056.970215
63.813999	7883.109863
65.038399	12967.070312
67.041603	14319.120117
70.9422	9037.490234
77.038399	34772.539062
88.932098	7406.169922
89.038399	19265.560547
90.046303	31226.949219
91.054001	403436.1875
95.048798	104279.5
103.0541	90301.1875
104.050301	20666.949219
105.044601	46883.121094
114.892403	11548.19043
115.054001	797907.875
115.219704	14051.099609
116.0494	43851.101562
116.061798	70412.890625
116.890297	10674.360352
116.904198	18796.380859
117.057098	414678.8125
117.069603	1013493.0
117.2397	13140.349609
118.064796	68559.601562
126.046204	15439.75
127.0541	168171.703125
128.049301	107129.398438
128.061707	47774.769531
129.045303	12888.259766
129.057297	33175.589844
132.080597	25027.769531
134.059998	20946.769531
142.064896	80252.609375
142.849396	19089.789062
143.0728	1031212.0
143.303207	11216.5
143.599899	10502.120117
143.612396	10818.990234
143.834305	9740.620117
143.854904	107668.398438
143.881699	14472.049805
144.080597	7389412.0
144.287994	10326.549805
144.300003	38544.269531
144.313904	79744.96875
145.064606	182728.0
146.059998	50868.429688
155.060196	259962.703125
194.600998	9043.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121713
PEPMASS=161.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121713
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121713
SCANS=5370
61.515202	17662.740234
62.598	18554.179688
63.023899	24685.359375
65.008499	28870.009766
75.444901	18718.710938
89.038597	37898.359375
115.054703	56847.960938
117.057198	32723.529297
118.064301	29857.390625
143.073593	130550.398438
143.605392	31619.970703
143.8479	70405.453125
144.080505	105082000.0
144.332397	107642.0
144.558197	36279.660156
161.1073	2040724.0
194.386002	57900.011719
202.077393	747.469971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121714
PEPMASS=161.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121714
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121714
SCANS=5371
65.042	29238.769531
74.949799	20259.199219
90.064598	20743.400391
91.055099	21632.970703
115.054497	58168.480469
117.057404	39713.121094
143.073395	135614.796875
143.599106	72738.40625
143.805801	39298.339844
143.833603	110254.796875
143.851898	591505.0
143.887207	100692.796875
143.903702	36786.878906
144.080597	107957600.0
144.265396	88363.742188
144.295807	186785.0
144.317993	430425.0
144.335297	87184.546875
144.5504	48776.621094
144.565094	70229.328125
161.107407	1809868.0
194.623703	22701.699219
202.077194	839.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121716
PEPMASS=161.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121716
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121716
SCANS=5372
51.995899	20513.380859
53.2281	18730.820312
61.6408	18082.099609
65.0327	23197.769531
115.054001	48869.089844
117.057098	41273.800781
118.064003	41840.558594
143.073303	105048.0
143.843597	64473.28125
143.856995	144587.90625
143.871902	61740.898438
144.080399	113798000.0
144.296799	58985.980469
144.311005	98437.546875
144.550705	33124.160156
150.965195	34377.800781
161.107193	1711971.0
194.5448	45709.078125
202.077393	790.679993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121718
PEPMASS=161.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121718
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121718
SCANS=5373
63.0233	22250.349609
65.040298	32925.671875
91.054398	28534.830078
115.054497	44952.039062
143.073196	120294.398438
143.599594	86874.90625
143.613907	47124.898438
143.813995	53822.949219
143.849503	349547.40625
143.868698	56881.828125
144.080399	123050600.0
144.300705	137061.90625
144.321503	285651.5
144.3405	81298.21875
144.3564	45093.921875
144.386398	44479.859375
144.563507	99919.40625
161.1073	1262032.0
202.077194	724.909973
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121719
PEPMASS=161.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Tryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121719
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121719
SCANS=5374
51.604801	20833.75
54.225201	21013.130859
56.493999	25043.960938
63.023499	38273.660156
65.0187	48377.949219
115.054497	72721.25
143.073196	133301.796875
143.600296	102418.898438
144.080597	129145904.0
144.563599	95779.09375
161.107407	465393.90625
194.451599	53454.351562
202.077499	960.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121721
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxoguanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121721
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121721
SCANS=5375
55.0289	4518946.0
55.0322	655541.375
65.638	363108.09375
67.028801	1413447.0
69.044403	13056270.0
69.049202	2057870.0
79.029198	818376.875
80.024498	513411.09375
81.008102	2407392.0
81.045097	365601.5
81.557297	373569.09375
82.039703	3116160.0
83.024101	769819.625
94.039703	11140470.0
94.047096	1166025.0
96.055298	19023670.0
96.063103	1912823.0
97.039803	687571.1875
98.034599	412342.90625
98.071503	655772.3125
98.1968	332547.8125
99.018501	2135487.0
104.635498	340724.0
106.040001	599121.8125
108.042801	3136835.0
109.026901	1319894.0
109.034599	363306.6875
110.269302	400773.40625
111.186401	350140.40625
112.051399	345171.5
121.050598	4474208.0
122.035599	697207.125
123.0662	8627403.0
123.077202	639629.1875
124.050301	43074460.0
124.061501	3007397.0
124.066299	1519463.0
126.029404	1177531.0
134.022598	599755.625
142.060898	3924366.0
149.045593	8982836.0
150.030304	567013.8125
165.983795	381627.5
167.056305	193817104.0
167.073502	9293612.0
167.080795	6428297.0
173.473495	668845.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121723
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxoguanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121723
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121723
SCANS=5376
55.0289	3826718.0
55.032101	889976.625
62.8652	445393.0
67.0289	1319499.0
69.044403	13038740.0
69.049103	2086128.0
69.189301	425860.09375
79.028999	535753.625
80.024498	543833.6875
81.008102	2366607.0
82.039703	2961479.0
83.023903	637787.625
94.039703	11270200.0
94.046997	1058377.0
96.055298	21390880.0
96.063004	2419467.0
97.005302	417071.40625
97.039497	501842.0
98.071198	489548.40625
99.0186	2278524.0
106.040199	571998.875
108.042702	3253108.0
108.266502	446203.6875
109.026802	1570001.0
121.050499	4392282.0
122.035599	673255.1875
123.0662	10494590.0
123.077103	724351.875
124.050301	47021960.0
124.061501	3192687.0
124.0662	1541794.0
126.029404	1662795.0
134.022507	948502.125
136.238495	438690.3125
142.061005	4669763.0
149.045593	10295540.0
150.030502	742550.375
167.056305	218487392.0
167.073593	10225700.0
167.080795	7104745.0
171.008301	435331.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121724
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxoguanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121724
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121724
SCANS=5377
55.0289	2759716.0
55.032101	1033315.0
58.4529	519006.1875
61.901199	487884.8125
63.4772	424406.09375
67.029297	607126.125
69.044403	7981500.0
69.049103	1280723.0
79.029503	570088.375
81.007896	1462672.0
81.012901	573984.375
82.039497	1700742.0
83.0243	598653.8125
85.595802	461942.90625
88.894997	433370.6875
94.039703	8092407.0
94.046898	962638.0
96.055199	14454500.0
99.018402	1830604.0
99.024803	596534.125
108.042702	2447000.0
109.0271	1023691.0
121.050598	2962976.0
122.034897	1025500.0
123.0662	6740769.0
124.050201	32367990.0
124.061501	2252405.0
126.029503	1452708.0
133.822998	455814.3125
134.022598	546929.0
142.060898	3737125.0
149.045593	6578374.0
150.030197	676484.875
167.056305	161129600.0
167.073502	8486910.0
167.080994	5301041.0
173.472595	641820.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121726
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxoguanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121726
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121726
SCANS=5378
54.582401	322444.40625
55.0289	1476864.0
55.032101	555770.0
58.730301	301414.6875
69.044502	6716069.0
69.049103	983546.625
70.277199	337540.1875
75.325302	315248.0
81.008499	708280.1875
82.039597	1656239.0
83.024002	472913.6875
94.039703	3851241.0
96.055298	10350690.0
96.063103	1071099.0
98.071602	630012.875
99.018501	1182610.0
99.024902	386229.09375
105.813599	388973.40625
108.042702	1496745.0
109.027397	737071.625
121.050697	2292495.0
123.066299	4169837.0
123.077202	763461.6875
124.050301	25982960.0
124.061699	1776253.0
126.030296	724488.125
140.045502	334408.3125
142.060898	2675741.0
149.0457	4753831.0
154.656296	333689.6875
167.056396	104555296.0
167.0737	5043040.0
167.080902	3392799.0
186.520599	338620.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121727
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxoguanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121727
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121727
SCANS=5379
55.028801	464559.90625
55.031502	178653.40625
62.569801	172375.0
63.874599	180127.09375
65.934097	156211.203125
69.044403	2510489.0
69.049004	367212.8125
78.286499	187367.203125
81.0084	446545.8125
82.039803	475335.40625
83.024101	180900.796875
84.9599	384974.59375
94.039597	1185550.0
96.055199	3336474.0
99.018799	439108.3125
108.043297	425532.59375
109.0271	282781.40625
121.050499	621676.5
123.0662	908211.875
124.050201	8135486.0
124.061501	532145.8125
126.030098	308400.1875
127.088203	152506.703125
142.060898	825384.3125
142.072601	295663.5
149.045593	967207.125
167.056305	27290780.0
167.073593	1325817.0
167.080994	846560.5
198.126694	188776.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121728
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxoguanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121728
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121728
SCANS=5380
51.638802	188802.203125
64.843002	192978.203125
70.594498	210360.59375
80.536201	201129.203125
96.055298	1953160.0
98.070999	1710619.0
123.0662	6160621.0
123.077103	424665.3125
124.050301	27896140.0
124.0616	2012063.0
124.066299	1002051.0
142.060898	3151499.0
149.045303	914100.0
167.056305	19330650.0
167.073807	1060779.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121729
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxoguanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121729
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121729
SCANS=5381
54.021099	11041.299805
55.028801	144426.90625
67.028702	44532.339844
68.036797	9440.780273
69.044197	644071.375
69.991898	14253.820312
70.455101	9089.969727
71.023598	16120.740234
79.028503	12617.509766
81.007797	85594.40625
81.044403	9830.320312
82.039497	82666.15625
82.052399	8182.939941
83.023499	47912.96875
86.266403	7224.899902
93.410202	8196.730469
94.039398	189846.5
94.783699	9025.660156
96.055099	654249.875
97.039398	18123.970703
97.045898	9087.980469
97.062798	10044.599609
98.0345	13537.049805
98.0709	52313.0
99.012901	7581.779785
99.018402	90261.296875
108.042603	59652.609375
109.026604	67869.421875
121.050499	61642.261719
121.100899	7839.189941
122.034302	28335.289062
123.066101	184555.203125
124.050102	1915884.0
126.029404	54950.269531
142.060593	168139.5
149.045395	136453.59375
150.029404	26909.759766
167.056	3503204.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121730
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxoguanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121730
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121730
SCANS=5382
55.028801	141484.59375
67.028702	32647.650391
69.044296	598236.8125
69.537697	7882.569824
69.715302	9656.870117
69.992104	13047.469727
71.023598	22909.570312
79.028702	11460.209961
80.023804	10738.150391
81.007896	89495.421875
81.044502	12335.889648
82.039497	57973.03125
83.023598	36271.679688
94.039497	146313.0
95.023697	15698.349609
96.055099	541800.375
97.039101	25157.890625
97.063103	10875.0
98.070702	27566.330078
99.018402	66627.28125
108.042603	55332.921875
109.026604	52593.75
121.0504	48680.269531
122.034798	20520.220703
123.066101	136732.796875
124.050201	1558141.0
126.029297	46434.109375
142.060593	137080.0
149.045395	124483.5
150.029907	19716.820312
166.764404	8446.769531
167.056107	2836638.0
167.355499	12350.730469
173.500305	11886.990234
186.438293	8453.469727
190.124695	9344.730469
192.621994	8501.660156
196.878601	8136.859863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121731
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxoguanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121731
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121731
SCANS=5383
54.021099	11142.070312
55.028801	146124.09375
55.6077	8556.969727
55.733002	9665.660156
65.927299	7468.759766
67.028702	39348.230469
69.044403	633009.125
69.991798	11248.780273
71.023697	16828.660156
76.3564	7265.97998
79.028603	12641.799805
81.008003	82234.3125
81.031403	8673.620117
81.044601	14116.169922
82.039597	70698.671875
83.023598	42423.320312
94.039597	207513.0
95.023903	11044.700195
96.055298	699943.875
97.039299	19800.970703
97.0634	10614.80957
98.070801	33897.660156
99.0186	83563.578125
108.0429	60701.738281
109.026901	63578.378906
121.050499	55936.210938
122.0345	28997.740234
123.0662	193246.0
123.865898	13617.660156
124.050301	1836789.0
124.239502	8049.279785
126.029602	65111.671875
134.022003	10360.910156
142.060806	177923.09375
142.9095	8327.660156
149.0457	134145.703125
150.029999	22071.509766
166.767303	18722.779297
167.056198	3207312.0
167.1539	27563.619141
167.352402	14362.580078
180.317993	8883.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121732
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxoguanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121732
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121732
SCANS=5384
55.028801	161100.5
56.037399	8814.400391
67.028702	31942.630859
68.0364	8747.230469
69.044296	606018.375
69.593002	9141.379883
69.991898	11050.099609
71.023903	21447.630859
79.028801	19492.029297
80.0242	14499.450195
81.007896	86446.570312
81.044296	11256.900391
82.039497	62628.398438
83.023499	45711.75
94.039497	184464.296875
95.023499	8670.05957
96.055099	601800.6875
97.039101	19237.509766
97.062897	18848.050781
98.070602	28368.230469
99.018402	78054.09375
106.039597	15208.379883
108.042702	68153.140625
109.026604	60505.390625
112.050201	10289.269531
121.050598	53356.640625
122.034599	29419.539062
123.057503	12078.75
123.066101	168606.0
123.867302	18780.900391
124.050201	1621811.0
124.239197	7950.899902
126.029503	50185.839844
140.044693	11025.94043
142.060593	141893.796875
149.045502	143815.203125
150.029205	21316.210938
166.770599	17345.339844
167.056107	3015715.0
167.351807	18073.970703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121733
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxoguanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121733
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121733
SCANS=5385
54.105598	8593.660156
55.028702	139771.296875
61.8536	8294.320312
62.906502	8040.060059
64.375099	8920.25
67.028603	31478.990234
68.036697	11936.259766
69.044197	568028.625
69.992104	13293.860352
71.023697	11445.339844
79.028801	14795.599609
80.0242	10519.5
81.007797	84825.632812
81.044197	18357.650391
82.039497	63706.199219
83.023399	36771.96875
90.042503	8396.660156
94.033798	11462.959961
94.039398	159240.703125
96.055	534281.625
97.0392	22880.890625
97.0634	8884.679688
98.070602	26828.730469
99.018303	74262.59375
106.039803	8213.490234
108.042603	58754.039062
109.026398	48320.800781
113.033501	10249.900391
121.050301	54943.03125
122.034103	17122.660156
123.065903	166307.703125
124.050003	1493238.0
126.029297	48077.0
134.021698	9863.25
140.0448	10490.55957
142.060501	133071.0
149.045303	130267.296875
150.029099	20644.060547
163.139694	8533.540039
166.763306	8815.94043
167.055893	2670526.0
167.875504	7780.100098
173.499207	13693.860352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121734
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxoguanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121734
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121734
SCANS=5386
59.6549	7520.120117
60.867699	7844.279785
64.906403	7290.779785
69.0448	7806.129883
69.554703	7925.27002
79.593498	8786.629883
87.928001	7921.649902
96.055397	64853.859375
98.070801	78010.757812
116.710297	7464.52002
123.0662	146556.09375
124.050301	1362219.0
142.060898	108006.796875
144.557007	8704.759766
149.045593	41689.859375
167.056198	227066.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121735
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxoguanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121735
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121735
SCANS=5387
80.160103	7953.540039
83.241898	8282.990234
84.032799	8040.0
85.478798	7658.689941
91.101303	8422.620117
96.055298	68247.726562
98.070999	83179.546875
116.345001	9659.80957
123.066299	150208.90625
124.0504	1288276.0
142.060898	101003.703125
149.046204	21478.990234
167.056305	277983.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121736
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxoguanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121736
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121736
SCANS=5388
85.189697	8819.129883
96.055298	88562.640625
98.070999	97679.351562
106.226799	8731.120117
123.066299	149079.203125
124.050301	1317150.0
142.060806	115266.296875
146.333694	8123.52002
149.045395	25446.0
166.455307	8597.179688
167.056198	252295.296875
167.070999	14386.55957
173.516098	9018.44043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121737
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxoguanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121737
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121737
SCANS=5389
63.966099	8428.0
66.863197	8074.660156
96.055298	62371.71875
98.070999	72221.976562
112.857201	8393.400391
123.066399	115077.296875
124.0504	1104912.0
142.060806	67947.671875
144.049606	8253.490234
149.045593	29244.210938
151.275208	9773.290039
167.056198	241680.703125
173.515305	8858.740234
177.017197	8357.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121738
PEPMASS=167.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=oxoguanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121738
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121738
SCANS=5390
59.8839	9249.110352
67.6408	8297.25
69.368599	7869.47998
71.868103	7847.97998
74.467598	7829.22998
86.2304	7848.919922
95.589996	8042.27002
96.055099	27568.5
96.818497	7767.410156
98.071198	31232.320312
99.020302	8218.759766
119.526802	8382.570312
119.716202	8807.160156
123.0662	63880.050781
124.050301	659461.3125
127.004997	8824.129883
142.060806	48208.429688
149.045197	20106.230469
164.338806	7937.459961
167.056198	147079.09375
173.500504	8416.389648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121739
PEPMASS=181.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121739
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121739
SCANS=5391
53.038399	1396591.0
54.321602	431691.6875
55.7994	518697.6875
62.029999	459707.1875
65.038597	783226.125
68.049599	568679.375
78.033699	1616423.0
79.041397	27547500.0
79.047203	3714549.0
80.049202	28929660.0
80.055099	3732526.0
85.042999	574403.125
90.033699	901266.125
92.049202	2102081.0
96.044098	12628920.0
105.044403	2998977.0
106.028999	1035351.0
107.060097	33270990.0
107.069199	2963218.0
108.044098	20679690.0
108.053398	1775554.0
110.059799	2600655.0
117.044502	6734450.0
117.054497	552333.875
124.039001	2401269.0
134.047195	3098870.0
135.055099	221190096.0
135.067703	14382050.0
135.073196	7038785.0
137.071899	1052943.0
163.050903	1211239.0
181.060699	119435600.0
181.080704	4727466.0
181.089203	3447405.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121740
PEPMASS=181.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121740
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121740
SCANS=5392
52.030899	533916.5
53.038399	1338263.0
53.040901	533747.125
65.0383	1286648.0
70.424698	557303.8125
78.033897	982995.625
79.041397	26785430.0
79.047203	3552087.0
80.049202	27087170.0
80.055	3526838.0
88.701599	441046.3125
89.1464	468925.0
90.033997	514091.09375
92.049004	1919477.0
96.043999	12164990.0
96.051804	1268688.0
105.044296	3087153.0
106.028999	1027162.0
107.059998	30777530.0
107.069099	2894931.0
108.044098	18654800.0
110.0597	2112586.0
114.900299	553224.3125
117.044403	5597813.0
124.038803	1502276.0
134.047195	3190891.0
135.054993	205605904.0
135.067703	13749590.0
135.073196	6638655.0
137.071304	1033355.0
163.050995	689402.6875
181.060593	115993600.0
181.080597	4999099.0
181.088898	3200410.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121741
PEPMASS=181.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121741
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121741
SCANS=5393
52.030998	571868.3125
53.0387	1235967.0
56.013599	690243.875
60.965	519922.6875
65.038597	957087.1875
71.092003	565269.6875
72.707497	497383.5
78.033897	1355925.0
79.041397	30548920.0
79.047203	4118956.0
80.049202	29772490.0
80.055099	4026891.0
90.033997	563323.875
92.049202	2052075.0
96.044098	13536530.0
105.044403	2975902.0
106.028297	1808764.0
106.052498	674534.625
107.060097	32170590.0
107.069099	2894147.0
108.044098	21682740.0
108.053299	1949942.0
110.0597	2874206.0
117.044403	6216559.0
124.039101	2028775.0
134.047302	2947210.0
135.055099	225356000.0
135.067703	15076610.0
135.073303	7459074.0
137.071198	1357138.0
159.189606	514898.90625
163.051498	759533.3125
173.496796	811368.8125
181.060593	143904704.0
181.080597	6228362.0
181.089096	4438347.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121742
PEPMASS=181.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121742
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121742
SCANS=5394
51.456902	494339.1875
53.0383	1590730.0
65.038597	939158.125
69.176003	550301.375
75.032097	494243.40625
78.033897	1239466.0
79.041397	28857230.0
79.047203	3979272.0
80.049202	28827500.0
80.055099	3697578.0
92.049202	1871302.0
96.043999	12168560.0
96.051804	1376403.0
105.044502	3043317.0
106.028397	1881605.0
106.052803	513079.59375
107.059998	32842940.0
107.069099	3222595.0
108.043999	20177500.0
108.053299	1888318.0
110.059799	2794845.0
117.044403	6604100.0
124.039001	1826854.0
124.047699	527746.125
134.047195	3750341.0
135.054993	242929600.0
135.067703	16527970.0
135.073303	7927579.0
137.070404	1649768.0
163.0513	1327128.0
181.060593	137478000.0
181.080597	6422868.0
181.088699	3574929.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121743
PEPMASS=181.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121743
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121743
SCANS=5395
52.030998	503707.09375
53.038399	1705622.0
53.041199	1081931.0
65.017303	488642.3125
65.0383	1613685.0
72.728104	470498.59375
78.033798	1408007.0
78.211197	511119.5
79.041397	31252220.0
79.047203	4131612.0
80.049202	31570390.0
80.055099	4364422.0
83.245598	597202.375
90.033897	857375.1875
92.049202	1816463.0
96.044098	13580870.0
105.044502	3592858.0
106.028503	1464588.0
107.060097	38864072.0
107.069	3485835.0
108.043999	22763550.0
108.053299	2036083.0
110.059799	2583484.0
111.0317	657027.375
117.044403	6638432.0
124.038902	1999449.0
129.164398	546867.875
134.047302	3771886.0
135.054993	240332896.0
135.067703	15550380.0
135.073196	7632590.0
137.071793	1112593.0
163.050598	1179918.0
181.060593	116077200.0
181.080597	4891772.0
181.089005	3196524.0
203.594604	536643.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121744
PEPMASS=181.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121744
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121744
SCANS=5396
52.886299	422001.0
79.042198	1442741.0
104.780602	485048.90625
106.028503	2185209.0
124.039101	1289969.0
135.054993	265486800.0
135.067596	17578170.0
135.073196	8534628.0
137.070404	1773008.0
163.049896	5761290.0
181.060699	3947852.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121745
PEPMASS=181.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121745
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121745
SCANS=5397
79.042	1871998.0
106.028503	1997353.0
123.630501	660916.875
124.039398	1367909.0
135.054993	236432704.0
135.067596	15481420.0
135.073196	7397363.0
137.070694	1884807.0
163.050095	5962614.0
181.060501	2347625.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121746
PEPMASS=181.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121746
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121746
SCANS=5398
62.048901	434651.59375
75.729797	437365.1875
79.042099	1804203.0
81.011597	488409.5
105.380798	469492.40625
106.028503	2286753.0
109.254898	445359.8125
113.113503	427247.3125
116.2118	428329.3125
120.4533	414354.40625
124.0392	1745346.0
132.760406	560721.8125
135.055099	266224992.0
135.067703	17240480.0
135.073303	8930716.0
137.070801	1849684.0
163.050201	6024904.0
173.475998	631804.875
181.061005	2926954.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121747
PEPMASS=181.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121747
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121747
SCANS=5399
59.902302	564833.625
62.670601	552039.125
79.042	1915447.0
98.5224	500752.1875
106.028397	3084649.0
124.038902	2096134.0
124.0485	692144.375
135.054993	302319808.0
135.067596	20852800.0
135.073303	9626333.0
137.070999	1863777.0
141.628906	595107.5
163.050095	6694411.0
181.060699	3807442.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121748
PEPMASS=181.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinuric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121748
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121748
SCANS=5400
52.852798	493696.3125
63.932201	522526.90625
79.042099	719469.875
106.028297	1727390.0
124.0392	1608905.0
129.371597	498114.40625
135.054993	188266000.0
135.067596	12453280.0
135.073196	6525663.0
137.070801	1680213.0
163.049896	4330211.0
166.737595	580530.625
181.060699	1630308.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121749
PEPMASS=181.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121749
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121749
SCANS=5401
53.0383	10917.0
55.132301	4238.040039
63.022701	3651.550049
65.0383	10570.0
78.033501	16122.780273
79.041298	226702.0
80.049004	216294.796875
83.555496	3788.919922
92.049202	9948.719727
93.614502	3718.600098
94.671204	3438.709961
96.037903	4524.709961
96.0439	76470.429688
105.044403	20708.380859
106.028198	7804.140137
107.059998	180743.296875
108.043999	118850.398438
110.0597	19434.269531
117.044296	38569.570312
124.038803	15631.389648
134.047302	17292.740234
134.848206	8684.339844
135.054901	1164914.0
135.267197	7220.72998
137.070602	8271.360352
181.060501	380412.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121750
PEPMASS=181.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121750
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121750
SCANS=5402
63.754601	3173.689941
78.033501	6223.109863
79.041298	101450.296875
80.049103	107183.398438
92.049301	4727.959961
96.043999	33089.308594
99.461899	3154.219971
105.044601	10815.910156
106.028603	5626.660156
107.059998	119963.898438
108.043999	68161.898438
110.0597	8353.200195
117.044296	20167.880859
124.039398	8384.389648
134.046906	9873.269531
134.850998	12171.019531
135.054993	834349.375
135.254196	5579.629883
135.265396	6600.049805
144.807693	3442.709961
164.150696	4519.029785
181.060593	231001.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121751
PEPMASS=181.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121751
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121751
SCANS=5403
53.038601	5552.149902
55.456299	3768.209961
65.038101	4423.100098
78.033798	8404.200195
79.036499	7209.680176
79.041496	109828.101562
80.049301	115591.5
92.0494	4594.830078
96.044197	42621.808594
98.991997	3563.27002
105.044502	11353.679688
106.028297	6281.209961
107.060204	120304.203125
107.552498	4087.709961
108.044197	68612.023438
110.059998	10063.589844
115.488602	3240.409912
117.044403	21993.150391
124.039398	8381.730469
130.861893	3889.629883
134.047394	7183.310059
134.848801	13104.129883
135.055099	952310.8125
135.255997	4175.450195
135.267899	7740.419922
135.796799	3340.48999
137.070999	4547.709961
164.151596	3651.310059
173.518097	3883.909912
181.060501	304489.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121753
PEPMASS=181.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121753
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121753
SCANS=5404
53.0383	5674.069824
65.038002	4067.120117
66.950302	3160.810059
78.033897	4737.459961
79.041298	92674.132812
80.049103	91536.132812
91.513	3938.02002
92.049202	4418.149902
96.039101	3048.75
96.043999	35070.519531
105.044296	4323.629883
106.028603	7078.720215
107.059998	88925.859375
108.044098	56449.449219
110.059601	6284.259766
117.044296	15014.839844
129.687393	4573.47998
134.047394	9605.209961
134.848602	4588.77002
135.054993	530902.5
135.266296	4391.209961
173.516205	4855.080078
181.060501	145491.796875
206.972397	3923.699951
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121755
PEPMASS=181.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinuric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121755
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121755
SCANS=5405
55.910301	3490.5
57.848801	3535.72998
79.041298	37913.828125
80.049202	41063.589844
96.044098	19670.310547
100.819199	4467.470215
107.060204	40758.21875
108.044296	24562.740234
108.960197	3657.929932
117.044197	7647.279785
119.247704	3283.280029
134.047699	4758.27002
135.054993	244432.59375
168.1185	3562.540039
181.060593	65840.289062
205.467896	3673.530029
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121757
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121757
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121757
SCANS=5406
53.0387	215796.703125
54.034199	230879.59375
55.0508	812748.625
55.054001	22813980.0
55.0574	4756103.0
55.059101	819917.375
56.049198	11026030.0
56.0527	2323927.0
63.8815	180424.0
65.038597	229042.203125
67.041603	267209.59375
67.053902	1023177.0
68.0494	440767.59375
68.053497	183499.703125
74.023903	263240.0
80.0495	279507.09375
81.876099	193468.09375
82.0588	2404391.0
82.064796	69123536.0
82.0709	9066239.0
82.073898	2401711.0
84.080498	16904500.0
84.0868	2196805.0
100.075302	2357696.0
100.083801	357599.90625
110.059799	1543830.0
114.054703	915961.0
128.070297	150679392.0
128.082199	10558830.0
128.087097	4758106.0
135.4375	192944.296875
145.096893	3940324.0
155.082108	314325.8125
156.065308	1864172.0
173.091904	14147130.0
173.110504	491259.6875
173.117401	372730.90625
174.076004	9493307.0
174.093903	372744.40625
191.1026	29112120.0
191.123505	1071676.0
191.132706	916135.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121758
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121758
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121758
SCANS=5407
55.054001	17238670.0
55.0574	3745790.0
56.049301	8854760.0
56.0527	1894818.0
67.054398	790559.3125
82.064796	46037080.0
82.0709	5934263.0
82.073898	1467444.0
84.080498	10930330.0
84.0868	1442160.0
100.075203	2149200.0
110.060097	860206.8125
128.070297	92874392.0
128.082199	6104460.0
128.087097	3015205.0
128.602203	490135.5
144.218002	549758.375
145.096893	2539463.0
156.065598	1038053.0
173.091904	8645448.0
174.076096	5863317.0
191.102707	18040140.0
191.123093	765768.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121760
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121760
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121760
SCANS=5408
55.054001	11523900.0
55.0574	2482457.0
56.049301	5300472.0
56.0527	1189904.0
67.054298	444293.1875
68.049599	283760.40625
74.199203	274044.09375
82.058899	1268870.0
82.064796	36762100.0
82.070999	4978063.0
82.073898	1295457.0
84.080498	8595377.0
84.086899	1118838.0
85.903603	218841.09375
100.075302	1259261.0
110.059799	935828.875
128.070297	73122112.0
128.082306	5433267.0
128.087204	2117753.0
145.097	1652841.0
155.081604	304529.09375
156.065399	994076.125
173.091995	6273622.0
174.076096	4538394.0
191.102707	12611650.0
191.123093	562306.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121762
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121762
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121762
SCANS=5409
55.054001	13146690.0
55.0574	2714649.0
56.049198	5951863.0
56.0527	1126360.0
67.054298	423313.59375
74.023499	260183.5
75.726898	228576.09375
78.046997	296753.09375
82.0588	1422613.0
82.064796	43898152.0
82.0709	5620911.0
82.073799	1571150.0
82.144997	205992.40625
84.080498	10031110.0
84.0868	1390119.0
88.821198	227485.5
100.075401	1660469.0
105.314102	219736.59375
110.0597	1035504.0
114.055199	461955.1875
128.070297	74468680.0
128.082199	5180705.0
128.087097	2374999.0
145.097	1629900.0
146.994095	212009.796875
152.473099	263327.1875
156.065201	875151.125
173.091904	6633462.0
174.076096	4012967.0
191.1026	12576310.0
191.123001	700874.3125
194.041702	224514.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121764
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121764
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121764
SCANS=5410
55.053799	14954780.0
55.056999	735836.625
56.049	6891953.0
67.053703	927561.5
73.064301	254168.203125
75.805199	184520.203125
82.064499	43494608.0
83.882202	209864.703125
84.0802	10331660.0
90.925499	209724.5
100.075104	2113536.0
103.597298	204298.09375
110.059601	965178.625
114.054901	423603.1875
123.076698	203121.296875
128.070099	86949344.0
145.096695	2494105.0
155.080994	280911.40625
156.065399	960287.875
173.078293	176949.703125
173.091904	8201736.0
174.076004	5274127.0
191.1026	16544140.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121766
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121766
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121766
SCANS=5411
82.065598	286316.8125
112.0756	302174.3125
128.070404	56091040.0
128.082306	4160912.0
128.087296	1801764.0
145.097	5333060.0
145.110992	387110.09375
155.081497	625799.625
155.095795	209213.703125
156.065506	343100.90625
162.167297	242226.703125
173.091995	104006600.0
173.110703	5219346.0
173.118301	3100367.0
174.076096	23986000.0
174.094604	1206364.0
193.558105	208831.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121768
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121768
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121768
SCANS=5412
66.463699	250341.40625
69.090302	257913.09375
77.950203	266622.3125
111.798698	287684.90625
112.075897	633461.375
128.070297	44993168.0
128.082199	2854833.0
128.086899	1360012.0
145.096893	4117394.0
155.081207	517948.90625
173.091904	85603296.0
173.110596	3452722.0
173.118607	2491258.0
174.076004	19136960.0
174.094498	766090.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121769
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121769
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121769
SCANS=5413
52.504002	208028.59375
54.961498	203355.296875
82.065903	206112.09375
82.422302	205345.0
85.228996	264901.40625
128.070404	26855350.0
128.082306	1928804.0
128.087708	762000.8125
145.097	2518541.0
155.081696	527170.875
173.092102	49032808.0
173.110703	2318235.0
173.118301	1397298.0
174.076202	11265200.0
174.094604	355624.40625
205.822601	241487.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121771
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121771
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121771
SCANS=5414
64.0093	121638.5
94.422897	137564.59375
100.940697	123728.0
126.884499	154478.09375
128.070404	5051821.0
145.096802	555771.125
145.108505	137171.296875
168.695496	123948.203125
173.091995	9041612.0
174.076096	2188849.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121773
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121773
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121773
SCANS=5415
53.038502	60760.710938
55.0541	4727449.0
56.049301	1875108.0
56.052799	43461.609375
56.0541	54124.980469
63.994202	37692.808594
67.054001	193634.09375
68.049301	62766.289062
72.019997	34654.128906
80.0494	56099.441406
80.205597	29942.830078
82.064796	9506253.0
84.080498	2571285.0
100.075401	356262.6875
110.0597	138754.40625
114.054604	121097.101562
126.332199	31898.439453
128.070404	16109910.0
145.096893	175111.703125
156.065094	169775.5
173.091904	679723.3125
174.075897	457637.8125
191.102493	795363.0
206.4207	36229.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121775
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121775
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121775
SCANS=5416
55.0541	6111608.0
56.049301	2601846.0
56.052799	77083.320312
61.628399	45710.300781
67.041298	61214.839844
67.054001	216535.0
80.049301	95191.09375
82.064796	12081150.0
83.048798	59105.46875
83.294998	53985.378906
84.080498	3117599.0
100.075401	474909.0
110.059898	257474.90625
114.054703	147851.5
128.070404	21397650.0
145.097	258932.90625
156.065506	208664.203125
173.091995	934474.0
174.075806	575565.875
189.621994	51862.0
191.102493	1085658.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121776
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121776
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121776
SCANS=5417
55.054001	5952410.0
56.049301	2249883.0
67.054001	148543.09375
68.0494	92418.679688
78.597099	69413.78125
82.064796	11686800.0
84.080498	3003498.0
100.075302	501927.59375
110.059799	213503.0
114.055099	108153.601562
128.070404	18915370.0
145.096695	156197.59375
156.065598	219947.796875
173.091904	724429.3125
174.075806	534242.625
191.102402	919636.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121778
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121778
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121778
SCANS=5418
54.0336	79527.726562
55.0541	4871307.0
56.049301	1948250.0
58.3461	60232.53125
67.054199	173957.296875
82.064796	9581916.0
84.080498	2430038.0
100.075401	475307.09375
108.453003	66342.03125
110.060303	155983.703125
128.070404	16096390.0
135.695404	62958.890625
145.097107	202382.796875
156.065796	150731.796875
157.503403	77323.296875
170.194901	67242.726562
172.836197	84553.929688
173.091904	533942.1875
173.499603	80385.09375
173.752808	66990.109375
174.075699	505581.09375
191.102493	754324.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121780
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121780
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121780
SCANS=5419
51.0951	66108.757812
55.054001	3697880.0
56.049301	1530892.0
62.521599	67821.921875
67.053902	123388.898438
68.005798	69958.90625
68.048897	91844.789062
75.621399	56062.359375
76.4496	63191.660156
78.115501	65176.429688
80.1035	58356.140625
82.064796	7884540.0
84.080498	2029025.0
100.075401	361789.40625
110.059402	158702.59375
114.054604	118301.703125
117.506599	68444.53125
128.070297	12606400.0
145.096497	72508.398438
156.065796	119077.296875
173.091904	509874.59375
174.075699	332236.3125
191.102707	511409.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121782
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121782
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121782
SCANS=5420
53.189499	8275.830078
56.049599	10635.860352
62.8745	8715.969727
82.064903	45355.75
100.075302	12738.820312
112.075104	70692.421875
128.070007	9809810.0
128.180603	9089.94043
145.096603	653554.125
146.079697	10813.379883
155.080994	89395.046875
156.064896	54198.769531
173.091507	11296850.0
174.0755	2454686.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121784
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121784
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121784
SCANS=5421
63.873501	60673.058594
66.788902	53448.820312
82.883202	58115.820312
97.708	54366.429688
106.994301	57427.199219
112.075203	109485.5
128.070297	14701270.0
132.220398	59708.179688
145.097	1161518.0
155.081696	134883.59375
173.091904	20463100.0
174.075897	5055271.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121785
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121785
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121785
SCANS=5422
50.455399	61502.78125
56.760502	62863.199219
59.378899	60132.421875
79.890297	62099.980469
85.391098	79931.640625
88.345596	78275.859375
128.070099	7905480.0
145.096603	578991.1875
173.091599	12100260.0
173.516602	77312.28125
174.075699	2810327.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121787
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121787
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121787
SCANS=5423
58.5788	37917.058594
60.548199	33109.96875
86.088699	33660.761719
93.219398	36949.660156
116.943703	33982.308594
128.070206	3583142.0
145.096893	262389.1875
167.657196	41486.460938
173.091797	5106578.0
173.498703	46294.78125
174.075806	1281020.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121789
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121789
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121789
SCANS=5424
63.418098	16666.240234
77.207497	16993.519531
103.686203	18408.550781
109.251198	16832.580078
112.074997	24486.119141
128.070099	1643690.0
145.096603	127381.398438
173.091507	2343164.0
174.075607	544049.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121791
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salicyluric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121791
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121791
SCANS=5425
51.706001	205781.59375
53.002701	270462.6875
65.034103	1098385.0
65.0383	31353450.0
65.042702	5651886.0
65.044899	1086399.0
68.975502	202521.09375
75.794899	223984.90625
93.033203	6299111.0
93.040398	682454.125
111.0438	7410515.0
111.0532	638376.8125
120.020401	275779.8125
121.028099	318681408.0
121.039001	47599040.0
150.055099	501541.3125
196.060303	3441125.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121792
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salicyluric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121792
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121792
SCANS=5426
62.670502	421176.59375
65.0383	42463152.0
65.042702	7658828.0
65.044899	1570226.0
70.213898	403453.90625
93.033203	8587793.0
93.6408	460760.09375
104.358803	427493.40625
111.0438	10139070.0
121.028099	382482208.0
121.039101	61188460.0
121.048599	12789540.0
150.055298	671489.0
178.049896	535101.5
196.060303	4375330.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121794
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salicyluric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121794
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121794
SCANS=5427
57.071499	545034.1875
65.038399	31016550.0
65.042702	5509086.0
93.033203	6301092.0
111.0438	7366241.0
121.028099	325186112.0
121.039101	49599500.0
121.048599	10716800.0
131.867294	556803.125
142.153397	576175.625
196.060196	2991961.0
205.562897	507712.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121796
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salicyluric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121796
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121796
SCANS=5428
65.0383	20867580.0
65.042702	3622730.0
69.399101	366288.8125
70.1297	406128.40625
73.527199	324887.6875
75.176804	354649.1875
93.033203	4287638.0
93.040398	892896.3125
101.292099	377505.6875
102.401199	364124.8125
111.0438	6526157.0
117.5047	384855.3125
121.028099	186402304.0
121.039101	30420060.0
121.048698	6199414.0
122.3843	428387.90625
149.811996	383877.59375
173.477203	811820.625
196.059998	1700924.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121798
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salicyluric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121798
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121798
SCANS=5429
50.4305	265869.09375
65.0383	14241630.0
65.042702	2350904.0
68.152	297168.0
71.1875	299234.0
71.979202	314287.40625
74.584198	287000.5
75.584198	306243.59375
90.833801	280183.0
93.033203	2838439.0
111.043701	3743826.0
115.903503	350879.1875
121.028099	122214000.0
121.0392	20262750.0
121.048798	4465930.0
185.796799	323007.59375
196.060501	1521343.0
203.251297	289851.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121800
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salicyluric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121800
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121800
SCANS=5430
50.0154	57478.128906
51.0233	27812.589844
53.002602	67326.242188
63.023399	53767.230469
65.039001	166504.90625
73.917198	22079.5
93.034401	38669.539062
120.020798	64917.859375
120.641197	34876.378906
121.028198	103824704.0
121.039001	7868692.0
121.043701	3709845.0
121.418404	31770.609375
150.054901	1246200.0
150.069305	63938.039062
178.049896	9504857.0
178.068695	442659.59375
178.076904	311102.5
196.060593	4947779.0
196.082108	198751.796875
196.091507	146056.09375
197.063705	72162.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121802
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salicyluric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121802
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121802
SCANS=5431
50.623001	515866.1875
99.091599	413476.6875
121.028099	154866896.0
121.038803	12133900.0
121.043602	5425446.0
150.054794	1435424.0
165.567902	500924.0
178.049698	15963980.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121804
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Salicyluric acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121804
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121804
SCANS=5432
78.374603	222442.203125
105.775002	238583.09375
121.028198	31809560.0
121.038902	2295903.0
121.0438	1375762.0
178.049805	3568067.0
183.1745	237400.296875
207.458405	236435.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121806
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121806
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121806
SCANS=5433
50.015202	64437.828125
51.023201	116282.296875
52.030899	47423.78125
53.038799	39607.328125
54.033401	264448.90625
55.017399	252132.09375
55.020699	72428.101562
60.0439	189775.796875
62.015301	39396.921875
63.023102	142596.296875
65.038101	357288.0
65.042198	43484.898438
66.046204	41105.859375
67.041	2198381.0
67.045601	380821.40625
77.0383	243064.203125
78.033302	30883.810547
79.053596	1172343.0
79.059502	153694.90625
80.048798	165929.703125
82.028397	89743.320312
86.059402	1525384.0
86.066002	184383.5
89.038002	185701.90625
90.045799	112408.398438
91.053497	1409910.0
91.060699	148054.0
92.048897	63565.871094
93.057297	53229.519531
94.028603	57002.710938
94.040604	714484.8125
94.047997	84691.328125
95.048302	542184.0
103.053497	1069362.0
103.062103	96303.703125
104.048798	387596.0
105.043999	387231.3125
105.069099	8488165.0
105.078003	797648.875
105.081902	280851.09375
106.064499	203008.703125
107.048401	835399.0
111.043701	61540.890625
114.046997	56051.691406
115.053398	31776640.0
115.063499	2620541.0
115.067902	1014185.0
116.048698	1177957.0
116.0597	150493.40625
116.061501	138150.40625
117.056503	18329760.0
117.0672	1895992.0
117.0765	559983.5
118.064201	344216.1875
119.0495	79956.367188
120.043701	249015.59375
120.079597	124755.101562
121.039497	83270.382812
128.061905	99517.578125
129.069397	188662.59375
130.064301	2534227.0
130.076294	198459.0
131.048401	1544967.0
131.060303	89927.953125
131.072098	2172442.0
131.084	167407.296875
132.043503	333144.8125
132.079895	25585420.0
132.092194	1736315.0
132.097595	853764.375
133.051605	3043492.0
133.063995	5718980.0
133.076401	409868.8125
133.081894	202075.09375
134.059296	880378.8125
134.071793	61870.050781
140.048599	615280.875
141.056305	530042.375
142.064301	7398017.0
142.077805	442701.90625
142.083694	232610.5
143.048004	247800.90625
143.072098	5239878.0
143.085907	307151.3125
143.091599	207462.203125
144.043503	557360.875
144.055893	415861.40625
145.051407	632510.125
146.059006	88536.851562
148.074905	772260.0
150.054504	210843.203125
156.0802	231147.796875
158.059402	251914.296875
159.0672	7891484.0
159.083694	403172.1875
159.089798	219680.09375
160.074799	241270304.0
160.090897	12575590.0
160.0979	7710203.0
161.059006	149435.296875
161.078201	322250.59375
162.053604	133623.296875
170.070602	427918.59375
171.054794	402098.8125
173.4758	86814.15625
174.0905	259556.203125
177.101395	1386740.0
183.069107	104918.5
184.074799	1101163.0
187.061096	67960.226562
190.085205	343378.8125
201.101196	1260250.0
202.085297	47206.449219
202.1185	245861.59375
219.111893	5432941.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121809
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121809
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121809
SCANS=5434
62.768299	1298863.0
63.091099	1162857.0
67.040604	3282344.0
67.044296	1360441.0
69.302399	1104125.0
79.053398	2452411.0
86.058701	3592324.0
86.227699	1181182.0
91.053299	2549515.0
95.047997	1310746.0
103.053497	2544366.0
104.048698	1330683.0
105.068497	16951690.0
107.048103	1366792.0
114.242897	1283128.0
115.052696	72365232.0
115.062798	5830166.0
116.049103	2395321.0
116.706497	1453538.0
117.055702	40017408.0
117.066399	4309306.0
130.063293	7016490.0
131.047699	3259508.0
131.071304	5588549.0
132.079102	64088620.0
132.0914	3728671.0
133.050705	7309349.0
133.063202	14175800.0
134.059097	2289115.0
141.056305	1851862.0
142.063507	17319130.0
143.071198	12614350.0
144.042892	1529529.0
144.054993	1701389.0
145.051407	1337451.0
148.074097	2233102.0
159.066101	21776110.0
160.073807	618701120.0
160.089996	33887700.0
160.097	19174140.0
170.070206	1962126.0
174.091095	1465791.0
177.101196	2246691.0
184.0746	2435310.0
201.1008	1985863.0
202.081604	4324.240234
219.110596	13815170.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121811
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121811
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121811
SCANS=5435
65.732101	1280343.0
67.040604	5701959.0
79.053497	2740612.0
86.058998	2857682.0
91.053001	3681927.0
94.040497	2299988.0
95.047897	1742624.0
103.053299	2512534.0
104.0485	1453174.0
105.068497	19114680.0
105.076897	1551456.0
107.048203	2026503.0
115.052696	74449968.0
115.062897	6159377.0
116.049004	2643155.0
117.055702	41101712.0
117.066299	4521511.0
130.063507	5923228.0
131.047699	4425978.0
131.071106	6564196.0
132.042999	1662532.0
132.079102	65722752.0
132.091293	4891255.0
133.050705	7680199.0
133.063202	17351010.0
133.246597	1366240.0
134.059006	2254879.0
140.047699	2221849.0
142.0634	17690750.0
143.071304	12820450.0
144.043304	1645964.0
144.055603	2011749.0
145.051193	2637683.0
148.074493	1901209.0
156.078903	1369727.0
159.066101	22442420.0
160.073807	662044480.0
160.089905	33724060.0
160.096802	20405090.0
161.077896	3204012.0
170.069397	1902675.0
177.100296	3558366.0
184.074402	1719571.0
201.101395	2366582.0
201.981903	2418498.0
202.0811	4197.819824
219.110703	15930990.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121813
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121813
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121813
SCANS=5436
53.4314	891757.875
62.618099	1053873.0
67.040001	2960764.0
73.573402	1053893.0
79.052597	2162576.0
86.057701	1410770.0
91.052299	1805819.0
97.7117	988488.5
103.0522	2077101.0
105.067299	11948290.0
107.047302	1408814.0
115.051399	41280000.0
115.061203	3127193.0
116.047302	1371903.0
117.054398	23901830.0
117.065102	2594707.0
124.357101	1009418.0
130.062195	3955083.0
131.0466	2439768.0
131.070404	2098826.0
132.077606	43834112.0
133.049194	4243961.0
133.061707	8039358.0
140.0466	1272055.0
142.061798	10587820.0
143.069595	6872772.0
145.048798	1155706.0
148.072205	1984966.0
159.064407	11307610.0
160.072006	439267104.0
160.088196	23460170.0
160.095093	14237250.0
161.076996	1635184.0
173.473404	5962121.0
177.098495	2008874.0
184.071198	2841682.0
201.098206	3151065.0
207.504807	1057842.0
219.108002	10869250.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121815
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121815
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121815
SCANS=5437
54.610199	587027.375
63.541599	571635.875
67.040802	1469226.0
67.044296	734708.125
72.0103	662198.125
78.820198	698020.375
79.053398	1038209.0
86.059097	1185727.0
95.048103	1041037.0
100.2658	607026.125
103.0532	1133190.0
105.068298	6583800.0
107.048203	642655.875
115.052498	26582370.0
115.062599	2449688.0
116.048401	1487647.0
116.641899	632179.875
117.055496	13470730.0
117.0662	1335789.0
130.063202	2216189.0
131.046997	2026560.0
131.071106	2098801.0
132.078796	22417620.0
133.050705	2052405.0
133.062897	5347014.0
141.055405	686930.1875
142.063004	5682928.0
143.070908	4476963.0
145.050598	1241298.0
148.073807	1049403.0
159.065796	7344472.0
160.073502	210196496.0
160.0896	11411590.0
160.096603	7050203.0
161.076996	676448.8125
177.100494	1241874.0
181.632599	666873.625
184.073593	1543404.0
201.099899	1029577.0
219.110199	5265232.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121817
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121817
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121817
SCANS=5438
60.360699	854263.5
63.686298	946223.375
72.9683	801146.3125
83.371201	1071544.0
86.059402	1943599.0
86.683899	1016401.0
107.347	942556.6875
115.4254	1093941.0
134.058701	1389107.0
160.0737	588461184.0
160.089798	31068290.0
160.096893	19240230.0
174.088699	2472608.0
177.100098	35482620.0
190.083893	2744526.0
190.101303	957697.125
201.100006	122266096.0
201.123001	4107306.0
201.133194	3687146.0
202.083496	31126.5
202.117294	4039844.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121819
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121819
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121819
SCANS=5439
86.058899	1545806.0
107.374802	1315570.0
108.716698	1169136.0
111.322601	1109559.0
115.6222	1156459.0
124.6605	1167891.0
126.171898	1178904.0
160.073807	418572416.0
160.089905	21972130.0
160.096893	13051780.0
177.100204	23453080.0
190.085007	1264374.0
198.157501	1090029.0
201.100098	84160944.0
201.123398	3199759.0
202.083298	18217.740234
202.117599	3235965.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121821
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121821
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121821
SCANS=5440
66.953796	757322.3125
71.829597	787193.8125
91.971703	695073.625
120.6026	728862.125
138.895294	920758.8125
160.0737	145025296.0
160.089905	7829782.0
160.096893	4356350.0
173.493301	1552639.0
177.100098	8552521.0
190.084305	1216644.0
201.099899	30086150.0
202.082596	8622.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121823
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121823
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121823
SCANS=5441
89.8255	313178.6875
95.804001	256411.0
122.988197	329986.3125
144.078293	563928.8125
160.071899	26174700.0
160.087799	1472097.0
160.0952	869715.375
177.098206	1242516.0
201.097702	5439894.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121825
PEPMASS=219.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121825
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121825
SCANS=5442
52.776199	1073677.0
54.033699	1115638.0
67.041397	5959199.0
79.053703	3461095.0
80.987602	1061292.0
86.0597	5541862.0
91.053902	3191009.0
94.041199	2032700.0
95.048698	1793917.0
103.054298	2766718.0
105.069702	25273380.0
107.049004	1566998.0
115.054001	88834632.0
116.049103	2401871.0
117.056999	46707968.0
117.067497	1908065.0
130.065201	7215299.0
131.049194	4706401.0
131.072906	5305586.0
132.044006	1347861.0
132.080597	65905968.0
133.052094	7066716.0
133.064697	13483010.0
134.060394	1866683.0
140.048798	1953243.0
141.057495	1335644.0
142.065002	18825120.0
143.0728	11994540.0
144.043304	1414021.0
145.051895	2078786.0
147.335007	1269094.0
148.076294	2303466.0
159.067993	19335920.0
159.806198	2453984.0
160.075607	507008800.0
160.335495	1541370.0
160.350204	1819579.0
184.0755	1621284.0
202.084702	2403.219971
219.113907	2113856.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121827
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121827
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121827
SCANS=5443
56.119999	1161347.0
62.732899	1172213.0
67.041397	5281433.0
74.822998	1425269.0
75.127998	1076231.0
79.054199	3166044.0
83.016197	1222492.0
86.059799	2969992.0
91.054001	3667677.0
91.250801	1312280.0
94.041397	1599198.0
95.049004	1415673.0
101.642502	1146720.0
103.054001	1690700.0
105.069603	17594860.0
107.049004	1392661.0
115.054001	60633912.0
116.049797	1499979.0
117.056999	34656128.0
117.067703	1636520.0
130.065094	6113692.0
131.048599	4150569.0
131.072998	4311601.0
131.881897	1283989.0
132.080597	56450200.0
133.0522	4570257.0
133.064697	10084090.0
134.060303	1744024.0
142.065002	14233680.0
143.072906	9644288.0
145.0522	1776711.0
148.075302	1264818.0
159.067902	13452770.0
159.810806	4378181.0
160.075699	386555296.0
160.333603	2259442.0
160.348907	2643631.0
202.082306	1696.949951
215.921494	1190482.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121829
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121829
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121829
SCANS=5444
67.041298	2994854.0
79.053902	1976191.0
86.059898	2013077.0
91.0541	1367540.0
95.048798	971378.3125
103.054199	1288336.0
105.069702	10431410.0
115.054001	39290792.0
116.048599	1030574.0
117.048798	1327019.0
117.057098	19765480.0
117.067802	1280838.0
117.070297	1138489.0
130.065002	3431065.0
131.072906	2515621.0
132.080704	30447540.0
133.052094	2609034.0
133.064697	7585929.0
134.060104	1106833.0
142.065002	7560779.0
143.072906	5917730.0
148.076904	1178361.0
159.0681	6677148.0
159.808105	1562833.0
160.075699	242044192.0
160.351303	1501558.0
176.2659	696409.125
202.081604	1783.949951
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121831
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121831
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121831
SCANS=5445
57.748299	472129.5
65.0383	607929.0
67.041397	2255031.0
79.053703	1501941.0
86.0597	1541055.0
86.570099	419642.3125
89.860298	456050.5
91.054199	770567.625
91.619698	512489.59375
94.0411	615414.375
95.048897	909429.375
103.053902	597754.875
105.044403	485360.59375
105.069603	8179491.0
105.454597	529355.625
115.053902	30229260.0
115.219498	522733.1875
116.049103	673872.125
117.056999	16446260.0
117.067703	728427.375
130.065002	2077033.0
131.049393	1342097.0
131.072906	2235555.0
132.080597	21536530.0
133.052094	2497731.0
133.064606	5539635.0
142.064896	6319412.0
143.072906	4146300.0
143.084396	726264.3125
148.075699	652888.125
159.067902	5212366.0
159.811707	2266744.0
160.075607	171190704.0
160.333603	1012270.0
160.348801	1926153.0
183.694199	617166.0
184.074905	1043506.0
202.081406	1918.670044
219.113007	938184.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121833
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121833
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121833
SCANS=5446
67.041397	1910633.0
68.609001	391597.3125
79.053902	895303.8125
79.621201	352483.09375
79.627403	370165.5
86.059898	1360968.0
91.054001	1288629.0
94.0411	592804.1875
95.048897	984798.875
103.0541	1282169.0
105.069702	7325889.0
107.048798	651091.625
115.054001	26993380.0
115.2117	487264.5
116.048798	732950.875
117.057098	14464590.0
117.067497	523763.09375
118.065002	531156.5
130.065002	1989655.0
130.0746	387294.0
131.049103	952060.3125
131.072403	1081765.0
132.080597	20157280.0
133.052094	1828396.0
133.064697	3423397.0
134.060303	511135.40625
141.057007	562432.0
142.065002	4772450.0
143.072906	4432832.0
144.056107	530576.6875
148.075699	612908.6875
159.067993	6285457.0
159.810303	1894957.0
159.823898	767141.875
160.075699	142458800.0
160.334198	1023946.0
160.349396	872849.6875
184.075607	572160.3125
202.081696	1481.140015
219.112396	583112.8125
225.630997	475679.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121835
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121835
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121835
SCANS=5447
66.593002	802104.6875
83.347504	909106.125
86.060204	1913036.0
94.952698	740097.0
117.895401	875992.8125
146.679306	830084.3125
158.263794	873977.375
160.075394	462724608.0
161.078903	1043106.0
174.090897	1425575.0
176.040207	835013.1875
177.102097	25956240.0
190.085205	1594558.0
201.102203	82417696.0
202.0858	22281.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121837
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121837
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121837
SCANS=5448
56.9603	884761.5
61.5042	938032.625
86.059799	1666685.0
89.724197	938435.625
109.618797	1137546.0
118.959801	899478.8125
160.0755	222553904.0
177.102203	10769310.0
177.907593	927458.1875
183.044205	989364.875
201.102295	38642752.0
202.085495	10308.19043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121839
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121839
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121839
SCANS=5449
57.095699	471442.59375
73.175797	511080.8125
86.059799	1172527.0
134.060501	636059.5
160.075394	174932096.0
173.515793	698580.625
177.101898	9612728.0
179.170303	468943.8125
190.085403	1165139.0
201.102005	36012780.0
202.085495	16169.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121840
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121840
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121840
SCANS=5450
69.923302	357150.8125
77.667702	437440.1875
80.957901	356242.90625
86.0597	813577.3125
89.793098	505751.59375
114.682198	453027.5
122.866997	414378.1875
128.011703	386881.8125
128.983795	414678.5
160.075394	156116704.0
173.500107	644706.625
177.102005	7876602.0
190.085999	611072.875
201.102203	30039070.0
202.085693	17794.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121843
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylserotonin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121843
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121843
SCANS=5451
86.0597	836670.625
86.849899	402940.40625
95.596802	386889.90625
99.569603	383458.09375
103.484901	385952.8125
108.129799	447836.0
114.940102	369719.5
126.522301	384428.59375
155.504501	415282.59375
160.075302	213491104.0
161.078796	628116.1875
174.0914	569897.3125
177.101898	12330270.0
190.085999	1090745.0
201.102097	42613860.0
202.085693	25876.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121845
PEPMASS=259.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121845
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121845
SCANS=5452
54.0336	821587.1875
55.017601	1908698.0
55.021	425355.8125
56.049198	805835.375
57.033199	3210178.0
57.036701	754789.8125
59.049301	259045.59375
61.028198	963989.6875
61.031898	350382.6875
65.521896	169802.5
69.033096	1255795.0
71.012398	1030361.0
71.017097	315305.59375
72.391602	166594.0
73.028	1955053.0
81.044601	268233.3125
82.028397	1366679.0
84.044098	3902946.0
84.0504	518359.59375
85.028	2088241.0
85.034203	301452.6875
87.043999	386331.5
97.028099	1318982.0
103.0392	313864.1875
103.0466	175165.296875
109.039299	4145555.0
109.048302	379722.8125
110.0233	13417600.0
110.0327	1328169.0
115.038696	1703264.0
127.049896	141152608.0
127.061501	10532240.0
127.066597	4605723.0
128.053207	698612.625
133.049194	3398792.0
169.060898	234407.796875
241.083206	204034.796875
259.093811	388618.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121847
PEPMASS=259.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121847
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121847
SCANS=5453
54.033699	1121097.0
55.017601	2214884.0
55.021	470072.6875
56.049301	1231705.0
57.033199	3462813.0
57.0368	682677.125
59.049198	354028.09375
61.028198	719770.125
69.033096	1625227.0
71.012398	1209183.0
73.028198	2206806.0
78.198898	174816.40625
80.201897	162488.90625
81.0448	359399.09375
82.028397	1669506.0
82.289101	175936.296875
84.044098	4701979.0
84.050499	597825.625
85.028099	2039343.0
85.947998	164246.0
87.043999	472756.6875
97.028	1316844.0
98.443001	203845.703125
103.039101	417862.09375
109.039299	4417133.0
109.0485	384471.8125
110.0233	17170840.0
110.032799	1579828.0
115.038597	2191799.0
127.049896	140974096.0
127.061501	10506660.0
127.066704	4547842.0
128.053299	651061.375
133.049301	4015188.0
135.090103	208616.59375
141.325302	199147.40625
155.194595	177178.5
193.061996	244274.296875
223.073593	178115.40625
233.152802	176484.796875
259.093109	288064.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121849
PEPMASS=259.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121849
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121849
SCANS=5454
50.040199	266471.8125
54.033699	1135410.0
55.017601	2230639.0
55.021	561217.375
56.049301	926183.125
57.033298	3069505.0
57.0368	766320.8125
59.049	307131.0
61.028198	948556.875
62.1138	284827.09375
69.033203	1532324.0
71.012497	1026818.0
73.028099	2180625.0
82.028503	1360402.0
84.044098	4136995.0
84.050201	555529.5
85.028099	1909216.0
87.044098	492388.1875
97.028	1377826.0
106.001503	292987.90625
109.039398	4498018.0
109.048302	371209.8125
110.023399	16012570.0
110.0327	1346732.0
115.038696	1712092.0
115.822899	257634.59375
127.049896	135906400.0
127.061501	9890401.0
127.066704	4412362.0
128.054001	482625.5
133.049393	3688186.0
168.082108	274758.5
173.478806	327868.6875
241.082901	322562.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121851
PEPMASS=259.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121851
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121851
SCANS=5455
54.033699	805282.125
55.017601	1855940.0
55.439899	258788.09375
56.049198	920529.625
57.033298	2533887.0
57.0368	554695.1875
59.049301	407117.3125
61.028301	527571.625
69.033203	1411635.0
71.012497	750537.875
71.016701	446892.59375
73.028099	1592690.0
73.510201	240398.703125
81.0448	286035.3125
82.028603	1148201.0
84.044098	3412775.0
85.028099	1952673.0
87.044403	298136.90625
97.028099	1152561.0
103.0392	400387.6875
109.039398	3664412.0
110.023399	12123200.0
110.0326	1026250.0
115.038803	1467201.0
124.362999	252646.40625
127.050003	122371400.0
127.061501	8501128.0
127.066704	4218875.0
128.053802	753875.125
133.049393	3252843.0
183.293503	306028.40625
241.082306	366327.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121853
PEPMASS=259.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121853
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121853
SCANS=5456
54.033699	501725.09375
55.017601	1105607.0
55.5989	195588.0
56.049301	538249.875
57.033298	1783877.0
57.0368	354000.40625
59.049099	253031.59375
61.028099	573283.625
69.033203	732834.3125
71.012497	548060.3125
73.028099	1403309.0
81.045197	218043.0
81.490303	185653.5
82.028397	867381.375
84.044098	2508695.0
84.050201	314878.90625
85.028099	1094854.0
87.044296	251181.296875
90.506302	208292.296875
97.028099	830318.3125
106.528	170648.703125
109.039299	2700425.0
110.023399	8386953.0
110.0326	748299.3125
115.038498	916438.5
127.049896	75078832.0
127.061501	5307262.0
127.066597	2393828.0
128.054199	297988.59375
133.049393	2325402.0
152.071396	187492.296875
176.749496	204026.40625
211.794998	183227.09375
214.640396	192060.0
216.203201	209241.59375
259.094208	275266.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121854
PEPMASS=259.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-(beta-D-ribofuranosyl)thymine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121854
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121854
SCANS=5457
85.028397	144445.09375
97.028702	186150.296875
97.340599	140995.5
104.483299	156544.296875
110.023903	305841.6875
113.151001	153298.0
115.039299	270537.8125
127.049896	116189200.0
127.061501	8486462.0
127.066597	3760211.0
127.702797	138383.90625
128.053696	278084.09375
133.049393	633617.625
158.0578	163130.203125
168.689499	140540.203125
169.061493	152974.59375
173.475998	160939.5
241.082001	2537596.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121856
PEPMASS=259.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-(beta-D-ribofuranosyl)thymine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121856
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121856
SCANS=5458
77.155602	254293.0
85.357101	260258.703125
93.105202	284365.0
127.050003	86760432.0
127.0616	6190465.0
127.066704	2637487.0
133.049393	326667.59375
165.200195	250268.796875
241.082108	2099673.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121858
PEPMASS=259.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-(beta-D-ribofuranosyl)thymine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121858
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121858
SCANS=5459
119.0765	166731.0
119.509201	170663.90625
123.524002	138612.296875
127.049896	15717500.0
127.061501	1096163.0
127.066704	489918.8125
133.049393	210288.796875
136.552795	154757.703125
241.083893	219333.09375
249.459702	150244.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121860
PEPMASS=259.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121860
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121860
SCANS=5460
54.0336	143158.59375
55.0177	177955.0
56.049301	95739.429688
57.033298	279638.40625
59.048901	29981.679688
61.028198	66649.476562
69.033203	132665.203125
71.012497	82312.429688
72.9104	8311.570312
73.028099	165969.0
73.571503	8914.139648
81.044403	28770.740234
82.028503	138090.59375
84.044098	306262.90625
85.028099	160479.0
85.2537	7420.310059
87.0438	32064.119141
97.028099	93519.429688
100.502899	7745.490234
103.038696	12736.679688
109.039398	327904.09375
110.023399	1161628.0
115.038696	126914.898438
126.054398	10446.150391
126.661598	8508.490234
126.845901	12425.769531
126.861099	46402.558594
126.879898	10180.339844
127.049896	6526988.0
127.226303	24671.470703
127.245399	34815.039062
127.261597	11664.370117
128.053696	16285.730469
133.049301	108988.101562
169.060699	9336.169922
171.798599	9385.519531
173.3069	8331.94043
177.429504	10390.30957
193.059097	9705.349609
234.556503	8933.049805
250.500504	8634.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121862
PEPMASS=259.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121862
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121862
SCANS=5461
54.0336	132661.296875
55.017601	172288.59375
56.049198	115618.101562
57.033199	276656.5
59.048901	30081.859375
61.028099	76682.007812
69.033096	139873.5
71.012398	83895.5
73.028	192853.703125
81.044296	30319.289062
82.028297	133369.5
82.192703	8734.139648
83.943298	8482.19043
84.043999	316516.0
85.028	162055.09375
87.043701	26281.380859
88.3274	8214.530273
89.912903	8183.649902
97.028	98501.320312
103.038597	23684.919922
109.0392	338728.1875
109.046997	17834.800781
109.8722	13499.620117
110.023201	1092071.0
110.177902	9842.509766
115.038498	119661.5
126.843697	16446.390625
126.8629	96144.65625
126.872803	10510.410156
126.883598	14135.660156
127.049797	6653614.0
127.220802	12646.179688
127.231003	45592.5
127.2435	60210.441406
127.251999	14556.780273
133.049194	128271.601562
196.770599	7109.430176
250.362396	8725.790039
268.097687	8760.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121864
PEPMASS=259.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121864
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121864
SCANS=5462
54.033699	118664.398438
55.0177	184077.5
56.049301	108446.796875
57.033298	299867.8125
59.049	35498.550781
61.028198	77855.96875
69.033203	159249.796875
71.012398	75539.257812
73.028198	193885.796875
81.044403	35467.859375
82.028397	128075.796875
84.044098	355485.90625
85.028099	178957.90625
87.043999	34726.160156
97.022797	10493.209961
97.028099	124590.203125
98.441299	10054.200195
103.038803	22396.660156
109.039398	344706.1875
109.880203	9067.019531
110.023399	1175952.0
110.1716	10103.769531
115.038597	142961.09375
126.055199	19068.460938
126.853996	36030.738281
126.862801	55294.179688
126.873802	41505.03125
126.885902	18445.830078
127.050003	7038070.0
127.2089	14278.980469
127.219803	27675.130859
127.232597	55140.300781
127.242203	41360.921875
127.251503	15952.480469
128.053101	13702.30957
133.039001	10613.620117
133.049393	131574.703125
163.424606	7965.859863
168.299301	8375.360352
169.060593	12913.360352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121866
PEPMASS=259.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121866
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121866
SCANS=5463
54.033699	122231.796875
55.0177	182775.59375
56.0494	98188.28125
57.033401	295337.8125
59.049	22229.369141
61.028301	67678.28125
69.033302	165666.703125
71.012497	86377.953125
71.775299	8722.139648
73.028198	190908.203125
75.2948	7610.649902
81.044601	31126.210938
82.028503	133897.90625
84.044197	312223.09375
85.028198	151759.0
87.043999	16629.25
97.028198	90792.882812
103.038902	24046.529297
109.039497	295901.1875
109.871002	12307.349609
110.023499	1093357.0
110.169701	8025.75
111.860298	7909.5
115.038696	110143.703125
126.054703	8568.209961
126.849701	16587.310547
126.860901	64789.019531
126.874802	23540.320312
126.948799	8352.849609
127.050102	6465027.0
127.1567	7816.620117
127.232399	43474.25
127.246201	35670.730469
127.256203	13378.370117
128.053696	9875.80957
133.049393	135371.59375
133.059006	12087.589844
204.814499	8922.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121868
PEPMASS=259.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121868
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121868
SCANS=5464
54.0336	119827.601562
55.017601	168717.40625
55.020401	12464.69043
56.049198	103530.101562
57.033298	262109.0
59.048801	22832.980469
61.028099	50529.839844
69.033096	133749.59375
71.012398	70021.953125
73.028	181178.0
73.3452	7968.97998
81.044502	30991.0
82.028397	101352.203125
84.043999	282062.1875
85.028	131866.90625
85.368301	8762.709961
87.043701	29283.839844
97.027901	89999.796875
101.420097	9444.120117
103.038696	25797.839844
109.039299	267954.90625
109.872704	11041.019531
110.0233	938095.8125
115.038498	105217.5
126.863297	72099.34375
126.873901	9674.099609
127.049797	5887214.0
127.230499	32917.449219
127.242897	48216.550781
133.049103	115125.203125
150.055496	9147.5
169.059097	9618.219727
174.994995	9143.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121870
PEPMASS=259.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-(beta-D-ribofuranosyl)thymine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121870
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121870
SCANS=5465
85.028603	8171.120117
97.027901	13803.110352
102.890404	8243.219727
115.038498	22415.779297
127.049896	5298989.0
128.053299	9418.379883
133.049103	47940.648438
165.124603	8402.030273
173.501602	11534.669922
241.082001	164705.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121872
PEPMASS=192.987
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dihydroxyacetone phosphate - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121872
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121872
SCANS=5466
53.899899	4000.449951
61.396	4341.970215
75.409698	3978.419922
120.965897	275660.3125
120.976799	20861.689453
130.076508	4922.569824
144.965805	15027.44043
157.101593	6169.25
173.091797	6262.209961
174.9767	57695.621094
175.096603	15152.009766
192.986404	37785.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121874
PEPMASS=192.987
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dihydroxyacetone phosphate - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121874
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121874
SCANS=5467
60.432999	3372.409912
92.819199	3612.300049
120.965897	147144.703125
120.976601	10289.200195
144.9664	3776.050049
148.990097	3702.040039
162.954407	6931.899902
174.976593	28460.570312
174.992599	15893.150391
183.773804	3789.77002
192.986694	20117.630859
193.002808	24560.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121876
PEPMASS=192.987
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dihydroxyacetone phosphate - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121876
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121876
SCANS=5468
50.383701	3825.629883
52.5047	3277.459961
78.092003	3634.439941
92.262001	3551.76001
101.663498	3434.649902
108.633698	3522.429932
119.224503	3628.939941
120.965897	160048.703125
120.976799	12730.129883
144.9664	6126.339844
146.079407	3758.129883
152.739807	3684.399902
164.088593	3739.629883
174.976501	25603.699219
176.070999	12754.589844
192.127808	3680.669922
192.986694	15334.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121878
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imidazole-4(5)-acetic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121878
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121878
SCANS=5469
50.9095	10191.200195
52.0182	397057.3125
52.021301	72008.65625
53.026299	67938.757812
54.030701	186086.296875
54.033798	4819019.0
54.037102	1072241.0
54.038799	178049.5
55.042099	16995.949219
80.036797	24049.179688
80.832901	44343.261719
81.038696	3929072.0
81.044601	112065296.0
81.050598	15554810.0
81.053497	3911634.0
82.052399	973157.125
82.058403	111016.601562
83.059998	52766.660156
99.055298	207101.0
109.039597	325612.59375
109.049004	27117.140625
114.206001	32459.970703
114.2117	24769.150391
114.232597	52855.449219
114.237	44761.761719
114.248199	34755.128906
127.050301	11792840.0
127.061897	914490.6875
127.067001	392419.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121880
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imidazole-4(5)-acetic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121880
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121880
SCANS=5470
52.018002	2892347.0
54.0336	57081240.0
54.0369	12604010.0
54.038601	2208599.0
54.167099	675893.0
65.095497	632772.3125
81.038399	28607330.0
81.044296	800017216.0
81.050301	107642304.0
81.0532	26616150.0
82.0522	6584563.0
85.542099	629202.375
89.730103	705789.3125
99.054901	16268950.0
99.062897	1555593.0
113.070801	1612948.0
127.049896	181118496.0
127.061401	12786850.0
127.066597	5891509.0
190.556503	703851.3125
194.136703	669159.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121883
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imidazole-4(5)-acetic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121883
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121883
SCANS=5471
51.0536	1157352.0
52.0182	1864932.0
54.033699	39435200.0
54.036999	8649047.0
73.968201	1031034.0
81.038597	17601730.0
81.044403	474996000.0
81.0504	66040312.0
81.053299	17357110.0
82.052299	3492622.0
99.055	8508545.0
127.050003	109516896.0
127.061501	8106221.0
127.066704	3608860.0
167.743393	949260.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121885
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imidazole-4(5)-acetic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121885
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121885
SCANS=5472
52.018002	284886.1875
52.021099	56461.980469
53.026299	58439.410156
54.030602	178530.90625
54.033699	5028754.0
54.0369	1117547.0
54.0387	207930.90625
58.741699	28522.449219
74.736504	39129.808594
80.036697	51823.5
80.832001	40369.210938
81.038498	2671295.0
81.044403	76974768.0
81.0504	10424320.0
81.053299	2784059.0
82.0522	563306.6875
83.060303	39319.5
99.055	991169.625
99.062897	103087.601562
113.070396	120906.601562
127.050003	19492610.0
127.061501	1428603.0
127.066704	658770.5
132.980606	31304.810547
147.116196	31875.890625
181.630295	29226.189453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121886
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imidazole-4(5)-acetic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121886
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121886
SCANS=5473
52.018002	113795.898438
54.030499	78550.9375
54.0336	1961600.0
54.0369	447769.90625
54.038601	65198.359375
55.041599	24615.169922
60.890701	12625.070312
80.0364	17926.789062
81.038399	990146.6875
81.044296	26990370.0
81.050301	3705259.0
81.0532	897633.5
82.052101	223076.796875
84.080597	33144.25
99.054901	465189.3125
99.062698	49167.71875
113.070602	38291.699219
120.521698	15437.129883
127.049797	6522384.0
127.061302	469559.1875
127.066498	212109.0
136.782806	16030.830078
173.475601	20830.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121888
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imidazole-4(5)-acetic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121888
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121888
SCANS=5474
50.016399	39352.058594
52.0182	79159.226562
54.033699	2888165.0
79.483101	44646.03125
80.847198	46474.320312
80.944801	73664.851562
80.949501	92360.289062
81.044502	32307560.0
81.1371	64895.269531
81.142197	102553.5
81.248596	60886.769531
82.052498	238104.0
99.055099	631273.5
127.050201	3668685.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121890
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imidazole-4(5)-acetic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121890
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121890
SCANS=5475
52.018002	112826.898438
54.0336	2767720.0
55.5942	39289.898438
65.301697	35927.238281
71.400002	39342.480469
80.944801	131269.5
80.949997	340563.6875
80.955704	253282.703125
80.9636	67731.359375
81.044403	30811810.0
81.122398	45876.429688
81.129799	123810.101562
81.136002	194383.296875
81.141899	253090.09375
81.147003	174738.796875
82.0522	264216.90625
92.301903	36544.128906
99.054901	616371.0
120.796097	43843.890625
127.049896	3338568.0
127.2407	40569.800781
207.837006	42801.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121892
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imidazole-4(5)-acetic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121892
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121892
SCANS=5476
52.018002	113879.601562
54.0336	2638623.0
57.557899	46302.53125
81.044296	29398960.0
82.0522	192238.796875
85.782501	48621.0
99.049004	55026.480469
99.054802	565142.0
108.072304	48868.359375
122.070198	54156.628906
127.049797	3249191.0
140.554306	48080.769531
150.323303	45776.199219
155.679993	50722.460938
206.783295	50945.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121894
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imidazole-4(5)-acetic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121894
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121894
SCANS=5477
52.018101	119017.203125
54.033699	2614099.0
61.6278	41175.820312
75.770302	36153.480469
81.044502	29954800.0
81.248497	49805.460938
82.052399	264140.6875
99.055099	563758.125
127.050102	3871327.0
133.561005	39557.300781
140.875198	38758.039062
191.488495	39354.109375
207.118393	38682.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121896
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imidazole-4(5)-acetic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121896
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121896
SCANS=5478
52.018101	153210.09375
54.033699	2623646.0
54.087002	43183.179688
72.266403	53805.339844
81.044502	28993710.0
82.052399	162943.59375
99.055099	557337.875
127.050102	3413502.0
150.918701	44619.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121898
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imidazole-4(5)-acetic Acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121898
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121898
SCANS=5479
54.780399	123601.796875
80.8461	139537.5
80.946297	239034.90625
81.044403	96104872.0
81.145203	140374.40625
81.149002	135268.5
81.248596	165414.796875
99.055099	1771692.0
109.039398	212646.796875
127.050003	26152990.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121900
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imidazole-4(5)-acetic Acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121900
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121900
SCANS=5480
78.301399	287308.59375
80.944397	398981.1875
81.044502	123339000.0
99.055099	2317422.0
127.050003	31785320.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121902
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imidazole-4(5)-acetic Acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121902
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121902
SCANS=5481
63.939499	388608.90625
66.728401	351740.8125
69.6828	378781.5
81.044502	105843400.0
82.359901	387181.1875
99.055099	1968920.0
114.652199	394481.40625
120.367699	417734.1875
126.247704	379403.5
127.050003	27079450.0
139.336395	453797.59375
141.534698	435163.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121903
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imidazole-4(5)-acetic Acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121903
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121903
SCANS=5482
63.057999	336418.8125
81.044403	72842808.0
99.055298	1348307.0
127.050003	18756190.0
188.365097	328442.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121905
PEPMASS=127.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Imidazole-4(5)-acetic Acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121905
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121905
SCANS=5483
55.2715	306893.90625
58.1436	307746.59375
81.044403	59729000.0
99.055099	901547.875
127.050003	16554140.0
134.605301	297502.8125
185.165497	272137.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121907
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121907
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121907
SCANS=5484
55.054001	6957080.0
55.057301	1521161.0
56.045898	2297401.0
56.049198	53893580.0
56.0527	11445620.0
56.0546	2116257.0
57.069901	522255.40625
62.7952	476440.0
65.038803	737527.6875
67.053902	4342151.0
67.058296	1183448.0
68.049301	594952.8125
69.057198	1492318.0
69.060699	502151.5
82.064796	1698006.0
84.074203	12594770.0
84.080399	368616192.0
84.0868	48495980.0
84.089798	12135230.0
112.0756	822450.1875
130.085999	128561800.0
130.0979	8847533.0
130.103195	4014992.0
168.421005	537211.875
179.084503	523820.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121909
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121909
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121909
SCANS=5485
55.054001	6610224.0
55.0574	1361319.0
56.046001	2254007.0
56.049301	52489280.0
56.052799	11685150.0
57.069901	856854.5
65.038597	744923.625
67.0541	3938951.0
69.057198	1358117.0
69.060898	827406.625
82.065102	1756997.0
84.074303	13060140.0
84.080498	377414304.0
84.0868	50767640.0
84.089897	12254850.0
112.075798	758979.3125
130.085999	124207696.0
130.098099	8813000.0
130.1035	3885958.0
141.949997	647192.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121911
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121911
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121911
SCANS=5486
51.717201	549097.125
55.054001	8400951.0
55.0574	1818240.0
56.046001	1889029.0
56.049301	51705140.0
56.052799	10860730.0
56.0546	2125857.0
56.490601	692868.6875
57.069801	642580.6875
62.385201	653417.875
64.393997	672331.625
67.053902	3916766.0
69.0569	1830657.0
69.060799	746594.1875
82.065102	1480479.0
82.746597	650033.875
84.074203	10943570.0
84.080498	354325696.0
84.0868	46494980.0
84.089897	13155500.0
88.541702	584169.625
90.422401	612165.875
105.154198	592815.8125
130.085999	136848896.0
130.098007	9661221.0
130.103394	4697150.0
141.390503	567714.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121913
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121913
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121913
SCANS=5487
55.054001	3939280.0
56.049301	37342152.0
56.052799	8159303.0
67.054001	2637615.0
69.057404	1105624.0
82.0653	1088077.0
84.074203	10421430.0
84.080498	310325600.0
84.0868	41451400.0
84.089897	10957660.0
95.313301	829923.375
130.085999	127870896.0
130.098007	8779793.0
130.103302	4324204.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121915
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121915
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121915
SCANS=5488
55.054001	3653621.0
55.057301	1314158.0
55.9137	530174.125
56.049301	23848950.0
56.0527	4819986.0
56.0546	886913.125
60.760601	499031.09375
67.053902	1724907.0
82.064903	640015.3125
84.074203	5448111.0
84.080498	165862896.0
84.0868	21952080.0
84.089897	5929329.0
98.878197	555516.375
112.454597	550828.1875
117.306801	543494.0
130.085999	51156352.0
130.098007	3711763.0
202.006302	978447.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121917
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121917
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121917
SCANS=5489
55.230801	685996.875
55.460999	771167.8125
79.661499	701584.0
84.074203	9343804.0
84.080399	280801696.0
84.0868	34676512.0
84.089699	9729086.0
89.797096	791232.125
90.297302	756251.1875
105.456802	747772.1875
108.198601	644151.375
110.717697	770431.125
125.940804	691279.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121919
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121919
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121919
SCANS=5490
69.350304	1010205.0
77.683701	1177646.0
84.074203	8416089.0
84.080498	248440000.0
84.0868	33117920.0
84.089798	7702496.0
187.680603	1071393.0
188.182495	1022937.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121921
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121921
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121921
SCANS=5491
74.513496	744035.6875
84.074303	4580477.0
84.080498	133645296.0
84.0868	17091950.0
84.089897	4919398.0
90.431198	722358.0
139.723007	725467.3125
163.745407	786331.875
174.236496	799354.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121922
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121922
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121922
SCANS=5492
67.0448	386986.3125
84.080498	76544240.0
84.0868	9393311.0
84.089798	2923367.0
87.322304	352019.59375
106.652496	419070.90625
110.966797	365760.5
173.437897	334379.3125
176.372101	354864.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121924
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121924
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121924
SCANS=5493
68.393402	239712.0
84.074203	2300164.0
84.080498	71052360.0
84.0868	8936954.0
84.089798	2148983.0
107.628998	247090.90625
171.858505	235599.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121926
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121926
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121926
SCANS=5494
55.0541	106447.601562
56.049301	819932.0
57.069801	9033.05957
59.6614	8488.849609
65.0382	8637.719727
67.054001	66730.9375
69.056999	21648.929688
75.002296	8039.390137
82.064903	15930.429688
84.080498	5095084.0
88.659897	7812.080078
97.816803	8129.839844
130.086197	931108.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121928
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121928
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121928
SCANS=5495
55.054001	74341.960938
56.049301	670412.3125
57.069801	12734.030273
59.858299	8205.410156
62.261398	7887.27002
67.054001	50978.691406
69.0569	11240.790039
82.064903	16119.320312
84.080498	4715733.0
108.935997	8967.410156
109.514297	9024.080078
130.086105	940008.875
149.184097	9014.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121930
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121930
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121930
SCANS=5496
51.538502	9893.639648
55.017899	8283.839844
55.0541	97521.84375
56.049301	721841.375
67.053902	50520.019531
69.0569	21430.089844
70.099503	8686.80957
81.394501	9162.049805
82.064796	13666.540039
84.080498	4840166.0
86.372803	8458.370117
89.289803	8577.929688
130.086105	798267.125
151.799301	8713.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121931
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121931
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121931
SCANS=5497
55.0541	92185.34375
55.991798	7959.930176
56.049301	681103.1875
57.069302	8858.070312
62.464699	8197.30957
65.038399	9423.169922
67.053902	48404.519531
69.057098	20819.449219
79.071297	9927.200195
82.065102	18071.130859
83.975304	17452.570312
84.080498	4792719.0
84.188202	12301.219727
92.022598	10478.769531
119.111504	7663.709961
130.085999	919095.375
186.676407	7999.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121933
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121933
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121933
SCANS=5498
55.0541	94965.023438
56.049301	686936.0
56.120899	7865.680176
57.069801	12671.889648
65.154099	6978.080078
67.054001	49964.449219
68.726799	6442.140137
69.057198	15433.370117
70.398201	7763.830078
79.888702	6730.959961
82.065002	21420.75
84.080498	4365962.0
111.784302	7150.180176
130.086105	824473.8125
130.158997	8803.5
131.686096	7893.410156
161.901901	9154.080078
171.349396	7231.720215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121935
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121935
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121935
SCANS=5499
54.004902	177962.703125
83.587303	160288.203125
84.080597	91972736.0
115.396301	179542.203125
115.612297	173729.0
140.459305	164957.09375
140.472702	183029.296875
172.152695	196498.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121937
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121937
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121937
SCANS=5500
53.988602	212939.59375
58.8452	269092.6875
84.080498	109237000.0
93.051498	259804.296875
94.071098	257300.703125
145.840393	265717.1875
189.699707	260264.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121939
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121939
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121939
SCANS=5501
62.869999	315544.90625
70.311798	271228.0
84.080498	97461584.0
97.215302	275034.09375
98.053703	367818.8125
126.276703	275303.3125
140.322006	265950.90625
185.182098	250190.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121940
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121940
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121940
SCANS=5502
53.4701	258215.59375
57.617699	261211.90625
58.466599	246898.203125
65.440903	245384.09375
69.122299	275804.90625
84.080498	91249568.0
122.827301	314748.40625
127.32	261541.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121942
PEPMASS=130.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(-)-pipecolic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CCN[C@@H](C1)C(=O)O
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121942
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121942
SCANS=5503
58.564602	225003.296875
64.3992	232626.40625
84.080498	73342568.0
84.488998	272822.5
185.943298	329635.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121944
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1747371 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121944
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121944
SCANS=5504
53.0387	980221.875
53.125599	398299.40625
55.054001	28135290.0
55.0574	5647498.0
55.0592	1152260.0
56.049702	470132.0
57.057098	2422953.0
57.060501	594411.1875
69.069603	28020150.0
69.074303	4419830.0
72.0756	4155227.0
72.080498	115406000.0
72.085503	17569300.0
72.087997	4042907.0
73.064499	12360480.0
73.069603	1708643.0
88.509102	424188.5
97.064499	8948566.0
97.071999	917307.6875
99.601898	367354.8125
102.590302	395508.3125
115.075104	6411900.0
132.1017	25321810.0
132.113907	1632224.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121946
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1747371 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121946
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121946
SCANS=5505
52.796398	412685.5
53.038502	812906.375
55.054001	27419210.0
55.0574	5753253.0
55.0592	1102073.0
56.0494	652355.625
57.056999	2843922.0
57.0606	551859.125
58.329102	370412.3125
60.1003	304997.1875
69.069504	26822730.0
69.074303	4379112.0
72.0755	4200798.0
72.080399	113542200.0
72.085503	17989960.0
72.087997	4037029.0
73.064499	11509600.0
73.069603	1765633.0
81.462502	335655.59375
97.0644	10221290.0
97.072403	1093776.0
115.075104	5647200.0
115.084801	436417.59375
132.101593	22655740.0
132.113693	1453954.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121947
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1747371 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121947
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121947
SCANS=5506
53.038601	809374.8125
55.017799	631038.125
55.054001	35032660.0
55.0574	7385233.0
55.0592	1344080.0
56.0495	676503.625
57.057098	3747279.0
57.0606	766380.8125
69.069603	29157550.0
69.074303	4792255.0
72.0755	4627759.0
72.080498	130051600.0
72.085503	20808270.0
72.087997	4802238.0
73.064499	13089840.0
73.069603	1874764.0
73.072197	627293.5
97.064499	10003840.0
97.072098	918289.0
107.458099	408222.09375
108.065903	400936.3125
114.785896	393574.6875
115.075104	6376894.0
132.101593	26333000.0
132.113907	1566282.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121949
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1747371 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121949
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121949
SCANS=5507
53.0387	689532.8125
55.018002	367488.6875
55.054001	28047230.0
55.0574	5828414.0
55.0592	1165267.0
56.049599	403260.6875
57.057098	3123493.0
57.0606	565514.625
69.069603	29105610.0
69.074303	4591421.0
69.076599	1306967.0
72.0755	3428858.0
72.080498	107666800.0
72.085503	16344910.0
72.087997	4233019.0
73.064499	13304500.0
73.069702	1797282.0
85.646896	376897.40625
97.064499	8007959.0
97.072197	635545.6875
115.075104	4776641.0
117.527496	372909.6875
132.1017	20099300.0
132.1138	1285949.0
173.498901	516049.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121951
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1747371 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121951
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121951
SCANS=5508
55.0509	1356743.0
55.054001	33456490.0
55.0574	6855083.0
55.0592	1440896.0
56.0495	594513.375
57.057098	3342798.0
57.060501	545271.875
62.258499	374181.09375
67.054199	580423.3125
67.800102	447885.6875
68.525101	479800.90625
69.069603	33690232.0
69.074303	5133849.0
72.0755	5038967.0
72.080498	141547808.0
72.085503	21219630.0
72.087997	5154791.0
73.064499	15547200.0
73.069603	2058659.0
77.436699	477653.3125
97.064499	11141600.0
97.072098	874108.8125
102.950798	431192.3125
109.987099	491090.59375
115.075104	6656648.0
132.1017	29639220.0
132.113907	1853039.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121952
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1747371 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121952
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121952
SCANS=5509
55.054298	681527.3125
69.069603	1153340.0
72.0755	4540693.0
72.080498	134431296.0
72.085503	20730930.0
72.087997	5019279.0
84.839897	360861.5
97.0644	2355813.0
103.767502	344911.59375
106.602303	386333.40625
114.091499	617770.875
115.075104	17205410.0
115.085197	1450359.0
142.908493	399990.0
195.787399	394889.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121954
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1747371 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121954
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121954
SCANS=5510
55.0541	694295.875
66.185303	315028.09375
69.069603	1418716.0
72.0755	4714190.0
72.080399	127730704.0
72.085503	19808240.0
72.087997	4742846.0
78.512497	319097.59375
97.064499	2075699.0
114.091202	428362.3125
115.074997	15984210.0
115.085197	1321394.0
124.591599	362681.0
144.981094	388155.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121956
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1747371 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121956
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121956
SCANS=5511
50.451401	341908.6875
55.054401	449571.3125
56.891399	329589.3125
69.069603	1492686.0
69.074097	474132.3125
72.0755	4030403.0
72.080498	127634800.0
72.085503	18819040.0
72.087997	4951521.0
83.244301	338673.6875
94.0009	349246.09375
97.064499	2248879.0
97.071999	669691.625
114.091003	394463.3125
115.075104	15738820.0
115.084801	1150606.0
128.649704	318642.8125
201.275299	328984.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121957
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1747371 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121957
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121957
SCANS=5512
55.054298	538603.3125
69.069603	1429668.0
72.0755	4682728.0
72.080399	135408192.0
72.085503	21645710.0
72.087997	5128480.0
97.0644	2778598.0
114.091301	420922.8125
115.074997	16824580.0
115.084999	1375647.0
150.195908	341077.3125
173.4776	371310.6875
182.785995	310023.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121959
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1747371 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121959
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121959
SCANS=5513
55.054199	372963.8125
55.624599	257344.296875
60.0224	282321.3125
69.069603	1090938.0
72.080498	107961104.0
72.085403	8464700.0
72.0877	3688575.0
73.042397	291414.90625
78.271698	333874.6875
97.064499	1799575.0
114.091003	420618.09375
115.075104	13124000.0
181.031296	322686.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121961
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1747371 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121961
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121961
SCANS=5514
55.0541	117814.203125
57.057098	14346.389648
58.065201	3960.0
69.065903	6364.560059
69.069603	105429.796875
72.080498	376723.0
73.064499	46691.410156
86.059799	5448.459961
86.096199	37842.230469
87.952301	4364.77002
93.851196	4777.569824
97.064499	19832.789062
98.869202	4154.350098
106.471199	4709.669922
115.074898	5593.100098
132.065598	4320.490234
132.101593	32259.599609
199.875595	4411.930176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121963
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1747371 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121963
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121963
SCANS=5515
53.117599	3078.929932
53.762199	3333.860107
55.0541	64531.710938
57.0574	5531.470215
69.069603	57713.101562
72.080498	204591.5
73.064598	24565.150391
86.0597	7702.220215
86.096199	37424.75
97.064796	8077.700195
115.074699	5410.419922
121.629799	3489.27002
132.101807	19205.349609
146.617599	4371.189941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121965
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1747371 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121965
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121965
SCANS=5516
51.8848	225014.40625
55.0541	1024025.0
69.069603	1678179.0
71.036102	242835.203125
72.080597	178295296.0
97.064598	2818445.0
114.091301	476572.1875
115.075203	17660470.0
117.463501	212588.0
148.185196	224387.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121967
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1747371 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121967
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121967
SCANS=5517
55.054001	1988918.0
69.069702	1774376.0
71.9104	450256.59375
72.080597	301946816.0
83.892502	464665.6875
97.064499	5206783.0
114.090599	464114.09375
115.075203	28585370.0
124.004601	469514.6875
192.0345	441414.40625
201.854401	441456.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121969
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1747371 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121969
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121969
SCANS=5518
50.2146	672048.625
55.0541	1759187.0
56.862999	626511.8125
59.276299	661785.625
59.758999	575462.625
63.018902	563905.625
69.069603	1779118.0
72.080399	234733696.0
86.347504	607450.0
97.064499	3902622.0
98.166496	695186.625
114.090897	640867.625
115.074997	23975020.0
138.656799	605680.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121971
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=O-Acetyl-L-serine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121971
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121971
SCANS=5519
56.0494	447687.09375
56.052799	98691.476562
60.0406	930357.125
60.044201	23051400.0
60.0481	4592641.0
60.050098	844321.125
70.023903	92038.609375
70.028603	2379266.0
70.033401	389209.3125
70.035797	80308.226562
71.013397	9779.599609
84.044197	725874.8125
84.050598	92510.382812
84.053802	30781.130859
88.032501	759498.875
88.039101	23864820.0
88.045998	2956540.0
88.049202	850476.6875
100.076103	12916.950195
102.054802	1420557.0
102.063301	136420.796875
102.067101	43958.320312
103.038696	62237.160156
106.049797	18062180.0
106.058701	1740448.0
106.062698	586813.8125
112.039299	14957.929688
130.049896	1623029.0
130.061996	113174.0
130.067093	56456.308594
131.033905	1080096.0
131.046097	72578.65625
131.051407	30982.140625
148.060501	1350196.0
148.075104	79692.34375
148.081299	49393.78125
171.149704	14680.110352
187.126602	8417.070312
202.077499	810.52002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121973
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=O-Acetyl-L-serine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121973
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121973
SCANS=5520
51.265598	251309.796875
52.261299	247375.0
56.049198	900428.125
56.052399	497523.5
56.061401	261449.09375
60.040501	1931967.0
60.044201	49200472.0
60.048	9680651.0
60.049999	1893738.0
70.028503	4978753.0
70.033302	876032.375
74.314499	254428.40625
76.022301	255476.09375
84.044098	1766200.0
88.032402	1869457.0
88.039001	60457688.0
88.045799	7330312.0
88.049004	1968917.0
92.1586	227935.296875
102.054604	4829865.0
102.063004	393878.90625
103.510399	231270.5
106.049599	43839272.0
106.058502	3980783.0
106.062401	1608628.0
124.821701	274892.3125
130.049698	4451897.0
130.061401	286530.0
131.033707	3529806.0
148.060303	4013072.0
202.844101	281626.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121974
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=O-Acetyl-L-serine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121974
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121974
SCANS=5521
56.049301	212629.5
56.0527	39360.691406
60.040501	447874.0
60.044201	12895930.0
60.048	2556731.0
60.049999	529679.125
70.028503	1499746.0
70.033302	245303.296875
70.035698	43251.898438
84.044098	472048.0
84.050499	54089.191406
88.032303	507265.5
88.039001	15813530.0
88.045799	1954872.0
88.049004	562351.375
102.054703	1071111.0
102.063202	105803.601562
103.038597	49370.628906
106.049599	12167830.0
106.058502	1126796.0
106.062401	423176.0
129.641693	21059.289062
130.049698	1211221.0
130.061905	80867.703125
131.033707	796310.8125
148.060303	1102852.0
148.074402	63327.230469
160.6595	19282.279297
172.838501	21263.830078
184.0495	19297.269531
201.034805	18432.369141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121976
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=O-Acetyl-L-serine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121976
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121976
SCANS=5522
56.049301	98433.796875
56.052601	19014.210938
59.1791	9539.769531
60.040501	176825.40625
60.044201	5300776.0
60.048	1032132.0
60.049999	220204.296875
70.028503	589949.3125
70.033401	89970.9375
84.044098	197540.5
84.050499	27632.980469
88.032303	202023.5
88.039001	6465843.0
88.045799	776305.875
88.049103	232824.203125
91.341202	10319.719727
102.054703	418132.1875
102.063103	34464.839844
103.039001	15296.959961
106.049698	4856202.0
106.058601	441713.40625
106.0625	188983.703125
130.049805	473461.3125
130.061401	30470.929688
131.033798	321752.6875
146.203796	16925.939453
146.224197	12996.769531
148.039597	37661.851562
148.060394	424120.8125
148.074402	25875.910156
151.009598	8555.700195
170.284607	10059.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121978
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=O-Acetyl-L-serine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121978
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121978
SCANS=5523
56.049801	38344.160156
60.044102	1104217.0
60.048	176231.203125
65.882896	32463.320312
70.028397	144840.796875
78.780098	34953.039062
84.044197	117623.203125
85.052803	45301.050781
88.032204	1030641.0
88.038902	31220940.0
88.0457	3872767.0
88.049004	1051252.0
102.054604	3343673.0
102.063103	323634.8125
102.067001	101503.0
106.0495	25803270.0
106.058502	2427279.0
106.062401	947167.0
112.039299	78551.367188
130.049606	47474600.0
130.0616	3342478.0
130.066803	1587954.0
131.0336	7221446.0
131.045807	470533.8125
131.050903	227634.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121980
PEPMASS=148.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=O-Acetyl-L-serine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121980
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121980
SCANS=5524
51.353001	8446.700195
56.049999	10055.44043
60.044201	151282.59375
60.047901	21706.970703
62.5714	8844.389648
70.028503	25806.509766
84.0448	19116.230469
88.032204	154387.5
88.038902	4743594.0
88.0457	585718.875
88.049004	161547.09375
91.191002	12006.400391
102.054604	509190.3125
102.063004	47524.289062
106.0495	3838881.0
106.058403	362789.1875
106.062401	144612.59375
130.049606	8173105.0
130.0616	568273.625
130.066803	284521.09375
131.033493	1164197.0
131.045807	75256.046875
131.050705	41452.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121982
PEPMASS=217.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121982
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121982
SCANS=5525
55.053699	3043999.0
59.554001	809284.0
60.0439	9439954.0
60.055099	14544200.0
68.049202	1470606.0
70.064499	159927600.0
70.069298	5857582.0
70.071297	4799509.0
71.0485	26676220.0
72.0438	4607683.0
72.0802	21050010.0
73.062897	1129372.0
74.023003	14704560.0
85.075401	1016596.0
88.038803	1420324.0
88.074997	8411788.0
95.059799	6397062.0
96.735497	829712.1875
96.742897	865705.125
97.075302	5520214.0
98.059502	3726367.0
99.043198	1985415.0
111.091202	2263888.0
112.075104	20317220.0
112.086304	23202920.0
113.063103	1186951.0
113.070297	15030900.0
113.106903	1147159.0
114.090698	8920031.0
114.101898	3708740.0
115.085899	35978600.0
116.07	56269920.0
130.086807	1912278.0
130.097	8659471.0
139.085999	3795957.0
140.070496	1282937.0
154.097	2495440.0
157.096802	32063530.0
157.108398	1772656.0
158.080704	89859600.0
158.092804	15873040.0
175.118805	23278020.0
182.091797	1578187.0
183.074997	1728820.0
199.119095	6803661.0
200.102997	46156220.0
217.1297	299178912.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121984
PEPMASS=217.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121984
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121984
SCANS=5526
55.053699	3043999.0
59.554001	809284.0
60.0439	9439954.0
60.055099	14544200.0
68.049202	1470606.0
70.064499	159927600.0
70.069298	5857582.0
70.071297	4799509.0
71.0485	26676220.0
72.0438	4607683.0
72.0802	21050010.0
73.062897	1129372.0
74.023003	14704560.0
85.075401	1016596.0
88.038803	1420324.0
88.074997	8411788.0
95.059799	6397062.0
96.735497	829712.1875
96.742897	865705.125
97.075302	5520214.0
98.059502	3726367.0
99.043198	1985415.0
111.091202	2263888.0
112.075104	20317220.0
112.086304	23202920.0
113.063103	1186951.0
113.070297	15030900.0
113.106903	1147159.0
114.090698	8920031.0
114.101898	3708740.0
115.085899	35978600.0
116.07	56269920.0
130.086807	1912278.0
130.097	8659471.0
139.085999	3795957.0
140.070496	1282937.0
154.097	2495440.0
157.096802	32063530.0
157.108398	1772656.0
158.080704	89859600.0
158.092804	15873040.0
175.118805	23278020.0
182.091797	1578187.0
183.074997	1728820.0
199.119095	6803661.0
200.102997	46156220.0
217.1297	299178912.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121986
PEPMASS=217.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121986
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121986
SCANS=5527
50.792099	1160310.0
50.943401	1169911.0
55.053799	4043596.0
55.079601	1252272.0
56.7309	1396323.0
60.0439	9560540.0
60.055099	15141280.0
70.064598	167085408.0
70.069397	6943665.0
70.071297	5004344.0
71.048599	29368140.0
71.053299	1825755.0
72.0439	3914638.0
72.0802	21412630.0
74.023102	17633530.0
88.038696	1521293.0
88.075104	12089950.0
95.059799	7754560.0
97.0755	6038985.0
97.747704	1261571.0
98.059502	2296814.0
99.0438	2109305.0
111.091202	2924829.0
112.075104	21595390.0
112.086304	23235020.0
113.070396	15173310.0
114.090897	11025600.0
114.101799	4421523.0
115.085999	35583832.0
116.070099	57335780.0
130.087601	1609788.0
130.097	11202480.0
139.085999	3724291.0
140.082794	1576885.0
157.096802	28378360.0
158.080704	89965560.0
158.092896	14837910.0
159.0755	1424367.0
175.118805	22319830.0
182.091797	2667628.0
183.076401	1717750.0
199.118698	6130483.0
200.102905	42735900.0
217.1297	285901696.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121987
PEPMASS=217.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121987
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121987
SCANS=5528
56.485001	1410370.0
60.044102	6866350.0
60.055401	8765676.0
60.0592	2912266.0
70.064796	107234704.0
70.069702	17393100.0
71.048897	16602420.0
71.053596	2385649.0
72.044403	3366204.0
72.080498	12742310.0
74.023499	10338090.0
88.075302	5503576.0
88.0924	1581436.0
95.060402	3753010.0
96.267899	1601141.0
97.075798	5960412.0
98.060204	2644538.0
111.092003	2095471.0
112.0755	13674080.0
112.086601	17203280.0
112.095802	2035337.0
113.070503	11527340.0
114.091103	7732206.0
114.101196	3548353.0
115.086304	25024760.0
116.070297	38927208.0
116.0802	3279688.0
130.097107	6863847.0
131.223999	1498675.0
139.086807	2921583.0
140.946198	1489220.0
141.065994	1807629.0
157.097	24619600.0
157.111099	1932160.0
158.080994	71262120.0
158.094299	10137700.0
175.118896	14647250.0
187.656799	1454167.0
197.133194	1461115.0
199.119293	4733596.0
200.102997	39945360.0
217.129593	243163600.0
217.166595	7413395.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121989
PEPMASS=217.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121989
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121989
SCANS=5529
52.148399	1204246.0
55.053799	1732962.0
60.0439	4930377.0
60.055099	7646705.0
68.049004	1114530.0
70.064499	77062816.0
70.069199	3695489.0
71.0485	10545480.0
72.080101	9472516.0
73.355003	1111594.0
74.023102	7270643.0
77.584602	1105334.0
83.2285	1149104.0
88.075104	5654765.0
95.060204	2900469.0
97.075798	2194327.0
98.059998	1283861.0
112.075104	9860652.0
112.086304	12320670.0
113.070297	8298980.0
114.090797	4870475.0
114.101501	2088367.0
115.078499	1350013.0
115.085999	16784120.0
116.07	28822850.0
130.087097	1719023.0
130.097	5051269.0
154.098999	1256703.0
157.096603	15327470.0
158.080704	47178608.0
158.092697	8068670.0
173.495102	1664007.0
175.103806	1472998.0
175.118805	11815550.0
199.119095	2106296.0
200.102905	24198050.0
217.129593	158151392.0
223.806595	1365247.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121991
PEPMASS=217.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121991
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121991
SCANS=5530
53.428398	645818.8125
55.9856	596373.8125
59.652599	644028.3125
60.044201	1942368.0
60.047199	704054.875
60.055302	3690124.0
64.272903	675241.875
70.064796	21986810.0
70.069702	3251530.0
71.048798	3332047.0
72.044701	992893.875
72.080597	2219502.0
74.0233	2521956.0
88.075699	1155056.0
94.609299	596336.875
97.075897	999266.125
112.075401	3181811.0
112.086601	3749504.0
113.071404	1237816.0
114.091499	1479732.0
115.086304	5480278.0
116.070297	9550534.0
116.080002	834882.625
118.926003	846943.875
120.338799	628797.375
130.098099	1530119.0
157.097107	3109143.0
158.080994	10866450.0
158.094101	1847266.0
164.931396	719748.375
175.119003	2841375.0
199.120102	787995.3125
200.102997	5863240.0
203.559601	695635.3125
217.129593	34799448.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121993
PEPMASS=217.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121993
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121993
SCANS=5531
61.7836	14993.480469
68.049698	23346.380859
70.060204	84006.046875
70.064903	2460756.0
70.069801	389838.3125
70.072197	96394.828125
71.049103	40158.300781
71.052902	18820.160156
73.0644	28972.75
74.0242	23515.109375
81.912697	16696.089844
82.323601	15989.089844
88.075699	30485.380859
95.106003	15307.980469
97.075798	98329.273438
98.059799	138951.40625
111.091499	269803.3125
111.101196	19856.679688
112.075897	162401.40625
112.0867	957929.125
112.096497	85736.023438
113.070702	6839150.0
113.080498	613751.625
113.084999	239078.40625
113.106903	194056.796875
114.054802	545276.5
114.064499	42664.421875
114.091202	208661.296875
114.102303	96870.296875
115.086403	8930537.0
115.096497	773089.625
115.100998	301552.8125
116.070396	791520.3125
116.080803	62435.851562
116.085403	21101.060547
129.113403	83587.320312
130.086395	76433.328125
130.097595	112499.0
139.086594	2097856.0
139.099594	167943.796875
139.105103	63465.039062
140.071106	82214.023438
140.081802	292671.59375
140.094498	18811.75
141.066696	28454.109375
154.097504	179480.5
155.081604	275860.09375
156.113205	227784.90625
157.097198	19526810.0
157.112106	927387.625
157.120895	789169.0
158.081299	11349190.0
158.094101	1554082.0
158.106201	454852.8125
159.076401	308943.0
171.124207	71549.359375
172.107697	57239.179688
173.139603	29367.25
173.498398	31997.75
175.105103	643238.5
175.119095	3395522.0
175.138199	166712.40625
175.145401	130232.296875
181.108597	52325.550781
182.092499	607750.625
183.076508	1188120.0
183.0961	68400.679688
199.119202	4478067.0
199.141403	194225.09375
199.151306	134427.09375
200.103104	22026740.0
200.125504	978851.6875
200.135605	701672.8125
217.129807	26062400.0
217.154907	1085102.0
217.166504	810528.3125
218.132599	173290.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121994
PEPMASS=217.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121994
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121994
SCANS=5532
57.128601	403025.3125
68.505402	409644.6875
70.064796	14731930.0
70.069702	2309291.0
97.076302	605169.0
98.060204	583675.8125
111.091599	784897.6875
112.075699	681475.3125
112.0867	6870263.0
113.070602	47825440.0
113.080498	4058470.0
113.107399	979698.875
114.054703	3297729.0
114.091003	972025.8125
114.100601	495988.8125
115.086304	47684380.0
115.096397	3940262.0
115.100998	1510450.0
116.070396	3551702.0
130.097107	508781.5
139.086395	11807080.0
139.099197	803035.125
140.081604	2058125.0
154.097397	954669.3125
155.081406	1375415.0
156.112701	1722292.0
156.126495	493047.5
157.097	114726400.0
157.111893	5685064.0
157.121002	4304896.0
157.4095	577893.125
158.080994	59773480.0
158.093994	9879874.0
158.106201	2309682.0
159.076508	1375232.0
161.2202	472150.1875
163.803696	578567.3125
175.105392	4829802.0
175.119095	18858370.0
182.0923	3640387.0
183.076294	7731725.0
199.119003	28153650.0
200.102997	158813408.0
200.125397	6921449.0
200.135406	4368351.0
217.129898	1454188.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121996
PEPMASS=217.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121996
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121996
SCANS=5533
61.609798	862464.8125
70.064903	19139400.0
70.069702	2884218.0
112.0867	9021234.0
113.070702	58570060.0
113.080498	4554754.0
113.107597	1524369.0
114.054497	3799532.0
114.0914	2014858.0
115.086304	61444540.0
115.096497	5039050.0
116.070396	3411453.0
139.086594	13846990.0
140.082397	1986371.0
154.097107	1516865.0
155.082306	1792117.0
156.113907	1260449.0
157.097107	143382000.0
157.111694	7378431.0
157.121307	5605881.0
158.0811	74958520.0
158.094101	12400020.0
158.106293	2937471.0
159.076996	2258346.0
175.105606	5143127.0
175.119202	20340170.0
182.092194	3492525.0
183.076508	8200530.0
199.119003	35769440.0
200.103104	190146208.0
200.135895	5821120.0
225.825302	885168.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121998
PEPMASS=217.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121998
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006121998
SCANS=5534
65.193802	1043262.0
70.064903	8996605.0
70.069603	1528890.0
73.600197	962189.875
73.652603	1072531.0
77.362701	888892.625
78.865501	879622.375
95.602203	893817.125
112.0867	2801543.0
113.070602	23700050.0
113.080498	2015045.0
114.055199	2142709.0
115.086304	24650740.0
116.070198	1008034.0
125.1511	896506.0
139.086502	6055228.0
139.879898	886798.5
155.082901	994948.375
157.097	59563848.0
157.111404	2954349.0
158.080994	33879780.0
158.094101	5184919.0
175.104507	1655012.0
175.119003	10757580.0
182.093002	1442422.0
183.076508	4418447.0
199.119003	17201220.0
200.102997	84594800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122000
PEPMASS=217.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122000
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122000
SCANS=5535
63.6675	626674.375
70.064903	2667679.0
70.649002	706778.8125
112.086403	994806.6875
113.070602	6812958.0
115.086304	5828366.0
139.087204	1726339.0
157.097	14324300.0
158.080902	7232886.0
158.094696	998732.375
175.118896	1916546.0
183.076294	1025749.0
199.118698	3291727.0
200.102905	18392980.0
213.275101	660904.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122001
PEPMASS=217.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122001
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122001
SCANS=5536
52.893101	82045.851562
55.028801	183669.59375
55.053799	516797.8125
57.091	82988.960938
60.043999	1205609.0
60.055199	2357380.0
68.049202	196073.59375
70.064598	24967930.0
70.069397	979920.5
70.071404	653241.125
70.917397	86283.460938
71.048698	3932920.0
72.043999	344084.8125
72.055397	138129.40625
72.080299	2897918.0
73.063103	140617.703125
74.023102	2352708.0
84.023003	102367.796875
84.915901	87922.5
85.0755	90011.476562
88.075104	1179323.0
95.059799	837578.375
95.840202	91024.703125
96.080803	115617.101562
97.075401	740253.125
98.059502	594405.375
98.0662	148519.796875
99.043503	280632.90625
111.091103	372722.1875
112.075203	1912510.0
112.086403	2622592.0
113.063103	97739.5
113.070297	1689017.0
113.106796	210993.296875
114.054398	158642.40625
114.090797	1110857.0
114.101898	505315.5
115.085999	4137549.0
116.070099	6170392.0
130.086807	169686.40625
130.097107	1093806.0
139.086197	373618.59375
140.069595	160218.796875
140.081207	142277.09375
141.065796	107128.0
154.096893	187012.203125
157.082596	182483.90625
157.096893	3248417.0
157.109207	155497.703125
158.080795	8831942.0
158.092804	1114953.0
175.102203	115848.898438
175.118607	2067383.0
182.092102	107860.398438
199.118896	308439.90625
200.102997	2182939.0
212.619904	89837.273438
217.129501	9461627.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122003
PEPMASS=217.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122003
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122003
SCANS=5537
55.028702	231236.203125
55.053902	516203.40625
55.171101	198411.296875
59.2215	202893.40625
60.0439	2101754.0
60.055099	3554339.0
68.049004	338866.6875
70.064598	36146180.0
70.069298	1741708.0
70.071198	999040.5
71.048599	5672042.0
71.053299	306472.90625
72.0439	298603.8125
72.0802	3812724.0
74.023102	3406493.0
88.039001	199470.90625
88.075104	1609551.0
95.0597	1246209.0
97.075401	1085014.0
98.059601	637453.125
99.043701	490930.59375
111.091103	571084.125
112.075203	2883127.0
112.086304	3357104.0
113.070396	1679935.0
114.090698	1295399.0
114.101898	668380.125
115.085999	5449831.0
116.07	8270483.0
130.087601	201087.59375
130.097107	1439350.0
139.086304	422011.1875
140.070297	247748.90625
154.097504	284560.6875
157.096802	3570633.0
157.108994	139027.296875
158.080795	9943605.0
158.092896	1548876.0
175.118698	2622015.0
199.118195	271321.09375
200.102997	2495506.0
217.129593	10570110.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122005
PEPMASS=217.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122005
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122005
SCANS=5538
51.798302	246657.796875
55.028801	359471.09375
55.053902	890575.5
60.044102	2671964.0
60.055302	3777225.0
62.788399	294295.6875
63.372398	295983.90625
67.047897	290337.09375
68.049004	523756.09375
70.064697	43190520.0
71.006897	262125.09375
71.048698	7148571.0
72.080299	4959890.0
74.0233	3829699.0
81.184502	327958.5
88.075203	1790455.0
93.462502	270373.09375
95.059898	1760043.0
97.0756	1159495.0
98.060097	686061.6875
99.0439	503255.3125
105.801598	330244.6875
106.298798	278966.5
111.091003	398166.90625
112.075302	3035122.0
112.086304	3351835.0
113.070396	2066063.0
114.090797	1983461.0
114.101097	555303.875
115.086098	6617380.0
116.070099	9372930.0
130.087097	357696.90625
130.097305	1934484.0
139.086502	628514.6875
157.096893	3441610.0
158.080704	11277830.0
158.092804	2524707.0
168.897202	322774.1875
173.516296	386331.1875
175.118607	2803748.0
199.117599	330747.09375
200.102798	2834692.0
217.129395	10787200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122007
PEPMASS=217.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122007
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122007
SCANS=5539
55.0541	595942.125
57.782398	284931.90625
60.0439	1613313.0
60.055199	3092453.0
61.903301	227599.09375
70.064598	28871170.0
71.048599	5080334.0
72.080299	2886628.0
74.023201	2604595.0
88.075104	1217174.0
95.059601	1098918.0
97.075699	675307.6875
98.059799	441143.5
111.0914	322151.59375
112.075302	2098752.0
112.086304	3014603.0
113.070396	2133141.0
113.1064	297703.59375
114.090897	1465519.0
114.101303	468578.8125
115.078201	285561.90625
115.086098	4594687.0
116.070099	7349711.0
129.854996	257614.59375
130.097107	1360697.0
139.086395	378013.40625
154.097794	351729.40625
157.097	3349297.0
158.080795	10897010.0
158.092697	1280148.0
175.118896	2143732.0
197.3564	245888.203125
199.118195	411413.3125
200.103302	2782204.0
217.129807	9732571.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122009
PEPMASS=217.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122009
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122009
SCANS=5540
60.043999	913417.875
60.055302	1516154.0
63.160099	182645.59375
70.064796	13667600.0
71.048798	2305670.0
72.080498	1812426.0
74.0233	1425047.0
88.075302	514089.09375
95.060097	589310.0
97.0756	280399.40625
98.060097	225336.703125
112.075302	1242793.0
112.086403	1589458.0
113.070396	941103.0
114.090797	716255.0
114.102097	370928.90625
115.086197	2840444.0
116.070198	3988878.0
122.728203	197548.90625
128.030807	216205.703125
130.097107	766710.375
139.0867	243060.703125
157.097	2059108.0
158.080704	5556779.0
158.092896	1018237.0
175.1185	1291525.0
200.102798	1506953.0
202.345398	209059.09375
217.129395	5708516.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122010
PEPMASS=217.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122010
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122010
SCANS=5541
56.105999	850200.0
63.8064	705584.1875
70.064796	31507740.0
81.472198	667620.8125
104.905098	703624.125
111.0914	988228.1875
112.076897	1223752.0
112.086502	9718815.0
113.070503	69957056.0
113.106499	1478904.0
114.054497	4814360.0
114.091003	2499707.0
114.1017	711695.8125
115.086197	67153080.0
116.07	4244953.0
129.112503	746383.6875
130.086304	806013.6875
130.096802	790478.1875
134.558701	817797.125
139.086197	13497180.0
139.097595	984822.3125
140.071198	773544.125
140.081696	2822038.0
154.096497	1196125.0
155.080795	1976474.0
156.112503	2089914.0
157.096893	141077792.0
158.080902	69922144.0
158.092499	16261150.0
159.076096	1556252.0
171.124207	1214551.0
173.516205	803871.625
175.118896	24094520.0
182.092499	3875616.0
183.076202	10751200.0
199.119003	34421440.0
200.102997	162444704.0
209.974106	790453.625
217.128006	936311.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122013
PEPMASS=217.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122013
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122013
SCANS=5542
59.196098	1076492.0
65.768898	1010189.0
70.060997	1862253.0
70.064796	33773000.0
70.674896	786036.125
79.6521	929165.625
101.575104	921588.625
102.136803	813071.0
112.074501	1454511.0
112.0783	1187277.0
112.0867	12292450.0
113.070602	81633616.0
113.107399	1423515.0
114.054497	3529973.0
114.090797	2076751.0
115.086304	80665936.0
116.070396	4240851.0
139.086304	17550720.0
140.0811	2832992.0
152.061493	987241.625
155.080994	2693637.0
156.1129	1415833.0
157.097	168856704.0
157.108307	7671812.0
158.080902	85096952.0
158.092896	17527210.0
159.075897	2210870.0
175.118896	27758370.0
182.092194	4946568.0
183.076202	9987514.0
199.118896	43650728.0
200.102905	227573792.0
217.128998	1758734.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122014
PEPMASS=217.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122014
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122014
SCANS=5543
57.1591	1168768.0
57.334801	1280285.0
58.942299	1114222.0
70.064796	19191330.0
86.2966	1162232.0
97.9842	1073340.0
112.086601	7267095.0
112.5858	1301115.0
113.070602	47442168.0
114.054802	3513913.0
115.086197	41679580.0
116.070503	2904301.0
132.611404	1358195.0
139.086304	8583312.0
157.097107	88377952.0
158.080994	45151880.0
158.093094	11005000.0
175.104294	1875864.0
175.118896	15147200.0
181.817596	1252508.0
182.093399	2583177.0
183.076599	5788463.0
199.119003	24782880.0
200.102997	121784200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122016
PEPMASS=217.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122016
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122016
SCANS=5544
68.986702	843189.8125
70.0616	788274.6875
70.064796	9346734.0
74.042603	996454.1875
112.0867	3033177.0
113.0625	1354713.0
113.070503	21674090.0
114.054604	964188.0
115.077698	1544438.0
115.086197	21632580.0
116.070198	1636375.0
139.086395	4695681.0
157.096893	45154580.0
157.108307	1939591.0
158.080795	22761440.0
158.092804	5316662.0
158.711594	930622.375
159.0755	1022354.0
173.499298	898734.6875
175.118607	8543302.0
177.589005	809525.5
182.091599	1129771.0
183.076706	2058983.0
199.118805	12624550.0
200.102905	62766080.0
206.003403	1044823.0
226.6483	896675.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122018
PEPMASS=217.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL ARGININE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122018
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122018
SCANS=5545
55.801498	433146.8125
58.695999	379351.40625
70.065102	3001902.0
72.568703	354834.0
77.986801	408059.40625
82.783997	455379.09375
112.0867	1092887.0
113.0709	8555902.0
114.054604	487218.5
115.086502	8095202.0
116.070602	666448.3125
125.236198	402572.8125
139.086304	1528462.0
140.081696	491053.59375
157.097198	17748670.0
158.0811	7883270.0
158.093201	2404424.0
173.515793	719034.3125
175.119003	3163909.0
182.092896	488179.90625
183.075897	1295094.0
199.119003	4052185.0
200.103104	22242230.0
213.320694	468338.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122020
PEPMASS=349.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Inosinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122020
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122020
SCANS=5546
55.029202	30788.75
58.1931	6992.27002
59.483898	7663.509766
67.029297	12611.629883
67.716599	7592.529785
69.033203	81518.03125
69.037804	20064.960938
82.039597	24862.949219
83.145302	10375.030273
89.355797	8378.599609
94.039597	158525.296875
94.046898	18050.050781
97.028	1662258.0
97.035797	176640.0
97.039398	58870.390625
97.790497	8339.099609
98.031898	12095.69043
110.034599	282005.1875
110.043602	24340.970703
112.0504	18177.019531
119.035004	224308.203125
119.044998	14771.839844
128.046097	16257.179688
136.038498	13120.110352
136.579605	11523.370117
137.045502	19647050.0
137.058502	1208444.0
137.063904	690153.5
138.039597	11159.290039
138.048798	108355.796875
146.221893	13080.610352
173.479095	15989.150391
216.3517	10181.25
233.066895	37304.96875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122022
PEPMASS=349.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Inosinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122022
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122022
SCANS=5547
56.833	3763.689941
67.055702	3140.47998
71.153099	3565.790039
89.990501	3664.669922
94.040199	4642.450195
97.028198	57549.71875
110.035301	5865.509766
119.035202	5640.689941
136.832596	3496.610107
137.045593	546618.5
146.527603	3676.47998
210.865295	3448.620117
244.083405	4528.899902
298.933105	3739.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122023
PEPMASS=349.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Inosinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122023
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122023
SCANS=5548
67.655701	3416.399902
67.906403	4729.470215
97.028099	64261.660156
110.034599	5973.720215
119.034401	7176.319824
137.045593	601605.125
267.41861	3872.459961
327.209991	3326.699951
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122025
PEPMASS=349.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Inosinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122025
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122025
SCANS=5549
57.553299	3033.340088
82.572502	3104.360107
93.298302	3647.389893
94.039001	6190.939941
97.028	60091.210938
98.342003	3782.219971
119.034203	4376.830078
137.045303	523300.3125
191.010193	4437.580078
206.696106	3961.76001
245.113495	3935.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122027
PEPMASS=349.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Inosinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122027
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122027
SCANS=5550
71.231102	4103.200195
86.3339	3904.600098
97.028099	51426.910156
107.815201	3524.110107
109.412201	3445.669922
110.035004	5326.580078
115.203003	3588.629883
137.045502	460585.8125
187.777206	3736.639893
233.894699	3448.310059
310.81131	3380.120117
347.455414	3975.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122029
PEPMASS=349.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Inosinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122029
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122029
SCANS=5551
85.744102	3693.110107
97.028	45677.960938
110.034302	4841.72998
119.035004	6033.089844
119.083199	3779.22998
126.247002	3504.820068
137.045395	427468.0
208.998596	3942.449951
222.133102	3452.620117
306.727692	3579.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122030
PEPMASS=349.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Inosinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122030
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122030
SCANS=5552
107.071999	2414.889893
110.0345	22130.449219
119.026703	3949.899902
119.034897	49505.5
119.306999	2291.929932
121.052597	2406.01001
136.829697	12872.730469
137.045395	2371347.0
137.256805	6094.310059
137.268204	6284.77002
138.029007	2628.0
145.968704	2791.639893
150.699493	2619.399902
163.328201	2880.25
186.5065	4084.449951
206.939896	3395.22998
233.0672	254958.90625
272.120514	3586.389893
290.547211	3377.850098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122032
PEPMASS=349.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Inosinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122032
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122032
SCANS=5553
96.126602	2617.780029
104.295303	3375.090088
104.547302	2909.659912
108.713097	3841.449951
110.034599	21150.029297
119.026802	4167.080078
119.034897	48733.398438
125.893799	3904.120117
137.045395	2336258.0
161.286301	4239.970215
191.735504	4542.470215
233.067307	262761.3125
328.976715	5091.569824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122033
PEPMASS=349.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Inosinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122033
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122033
SCANS=5554
110.0345	17663.140625
118.628601	2567.25
119.034897	31704.130859
137.045395	1469471.0
185.752106	3943.26001
233.067093	178499.40625
236.542801	4226.779785
347.309509	4888.689941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122035
PEPMASS=349.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Inosinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122035
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122035
SCANS=5555
106.038101	2455.590088
110.034302	9777.55957
119.034698	16386.429688
124.443703	2947.070068
131.0961	2520.969971
133.977493	2696.959961
137.045395	1034551.0
138.0495	3334.550049
148.905106	2897.389893
233.0672	120577.5
289.937592	3605.570068
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122037
PEPMASS=349.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Inosinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122037
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122037
SCANS=5556
98.464203	2112.48999
110.0345	8970.070312
119.034798	16972.220703
137.045502	829874.3125
216.235001	3756.389893
216.522095	3854.129883
233.067001	87955.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122039
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=alpha-ketoadipic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122039
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122039
SCANS=5557
51.0229	9600.740234
55.018002	10121.709961
55.054199	7873.549805
57.033199	102158.5
57.0368	22452.240234
68.996803	453584.3125
69.001503	71225.023438
69.033501	12226.839844
69.037003	7066.600098
73.028099	23622.970703
79.017998	12568.360352
83.006302	40410.519531
83.012398	1228719.0
83.0187	158975.703125
83.021698	47685.800781
87.007698	11189.25
97.028603	12959.0
101.022903	38942.0
109.519096	6392.370117
119.034698	6799.740234
125.023102	46605.160156
143.033707	178684.0
143.047195	9883.410156
146.205093	9660.69043
153.725906	5869.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122041
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=alpha-ketoadipic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122041
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122041
SCANS=5558
50.487099	7923.180176
57.0298	56381.730469
57.033199	1403013.0
57.0368	285922.8125
57.0387	49363.210938
61.697498	7865.450195
68.996803	526988.8125
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82.414001	8091.100098
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83.021599	117730.898438
95.487801	8003.740234
101.023102	33650.808594
115.0392	14277.660156
125.023003	936464.1875
125.0345	65753.882812
125.039101	29675.560547
134.320999	8820.709961
143.033707	3933575.0
143.047302	236606.5
143.053299	128192.703125
157.048996	12033.490234
204.406601	7853.22998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122042
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=alpha-ketoadipic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122042
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122042
SCANS=5559
50.068001	7008.27002
50.935101	7878.25
57.033298	139397.5
57.0368	31102.310547
68.996803	38339.53125
71.8983	8821.410156
83.012398	308356.6875
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97.101402	11348.769531
115.075104	10602.209961
125.023102	112206.203125
125.059502	12440.160156
125.0961	10715.209961
143.033798	377047.90625
143.047195	24649.289062
159.192596	8908.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122044
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Synephrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(cc1)O)O
INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122044
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122044
SCANS=5560
51.0229	33987.769531
53.0383	25941.960938
53.364498	8243.360352
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63.022999	17486.039062
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65.042503	44510.949219
66.046097	16279.040039
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89.0382	41545.789062
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115.053802	38241.550781
116.049004	32021.640625
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118.040703	233934.59375
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119.059303	177466.09375
120.0438	737589.375
120.055099	80326.539062
120.080902	20257.140625
121.064201	1249389.0
121.075203	88015.523438
121.079697	41993.570312
122.095802	68361.71875
130.064606	68894.148438
131.072693	31503.400391
132.080307	380525.3125
132.092407	24921.460938
133.051605	35329.539062
133.064407	35505.0
133.088303	96360.46875
134.059601	2029859.0
134.072098	127748.296875
134.077499	67659.65625
135.067307	7049119.0
135.0802	450194.6875
135.085403	223931.59375
141.024506	9134.469727
144.056107	18168.25
146.060593	15377.75
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150.090805	24447390.0
150.105804	1293926.0
150.111801	767775.8125
168.101807	28679.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122046
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Synephrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(cc1)O)O
INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122046
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122046
SCANS=5561
50.015301	20473.849609
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53.038399	23234.339844
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150.105804	1319011.0
150.111893	807357.125
168.102005	25806.779297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122048
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Synephrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(cc1)O)O
INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122048
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122048
SCANS=5562
50.015301	11964.0
51.0228	36642.859375
53.038502	30692.779297
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164.185196	9332.5
168.1017	42189.351562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122050
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(cc1)O)O
INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122050
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122050
SCANS=5563
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168.102005	28078.970703
173.476196	9867.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122051
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Synephrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(cc1)O)O
INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122051
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122051
SCANS=5564
51.0229	23996.240234
53.0387	16643.470703
53.041199	7463.919922
55.017502	29359.619141
56.049198	137114.90625
56.052502	28190.589844
57.056999	341381.5
57.0606	65001.441406
63.0229	12337.419922
65.0383	215110.296875
65.042603	33673.660156
66.046204	11197.410156
67.041603	9635.519531
68.740097	7580.52002
77.0383	97997.546875
79.053902	282245.8125
79.0597	41366.578125
80.049103	54933.121094
80.0616	47292.121094
81.057602	10817.669922
81.069504	164342.203125
81.075302	19400.429688
82.065102	10246.610352
83.049301	11752.450195
89.0382	31565.960938
90.045998	110908.203125
90.053001	20764.789062
91.046799	139804.0
91.053902	4485994.0
91.060997	509034.3125
91.064301	150974.5
92.049004	60463.851562
93.056801	14020.620117
93.069504	241005.296875
93.076698	26257.669922
94.040901	188739.90625
94.048302	19120.019531
94.064697	26557.359375
94.0709	9203.019531
95.048798	493894.8125
95.056396	53732.589844
103.053802	315983.3125
103.062302	32260.810547
105.044296	429374.6875
105.053101	38346.019531
105.069504	98786.46875
105.078003	10924.280273
106.026398	7776.129883
106.064796	230564.296875
106.073303	18725.810547
106.0783	11051.589844
107.048698	4116554.0
107.0578	367298.59375
107.061798	129264.5
107.072304	95710.796875
108.056602	433686.1875
108.065804	31860.009766
108.080399	47107.808594
109.0644	733859.3125
109.0737	60330.640625
109.077499	25191.599609
110.059601	56772.839844
115.053902	29795.570312
116.049301	15213.469727
117.0569	539526.5
117.067101	45977.179688
118.040802	154628.90625
118.064796	489870.5
118.075302	41130.75
119.048798	1394167.0
119.059402	129446.398438
120.043999	549254.375
120.055199	63712.148438
120.080299	25382.640625
121.0644	922701.125
121.075302	67448.632812
121.0802	27381.509766
122.096001	45155.289062
130.064804	41828.21875
131.0728	25155.320312
132.080399	292095.3125
132.092499	21189.400391
133.052002	23054.169922
133.063507	15066.219727
133.088303	66520.109375
134.059799	1444607.0
134.072296	95354.570312
134.077805	46790.851562
135.067505	5382728.0
135.080399	344688.6875
135.085495	174441.203125
144.056198	18588.75
146.060303	15124.519531
146.218399	19245.619141
148.0755	48864.910156
149.083405	93094.460938
149.558701	10848.490234
150.091003	16559000.0
150.106003	894517.875
150.111893	564689.875
168.102295	29097.210938
173.496796	15646.360352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122053
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Synephrine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(cc1)O)O
INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122053
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122053
SCANS=5565
57.057999	12640.919922
64.619698	9553.69043
77.039101	7803.470215
95.506897	7803.220215
104.519302	8345.799805
107.049698	64404.789062
111.925301	8736.879883
149.084595	13359.25
149.556198	20969.410156
150.091095	29789240.0
150.106003	1520820.0
150.112	1028471.0
150.629593	15709.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122055
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Synephrine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(cc1)O)O
INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122055
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122055
SCANS=5566
57.057999	22513.160156
67.792603	18521.679688
77.039497	20337.109375
88.871498	13780.259766
91.055	12925.230469
107.049896	96797.90625
135.067993	31705.679688
149.084702	32089.160156
149.576096	18330.560547
149.5905	83732.09375
150.091599	69011376.0
150.595093	83669.28125
168.102402	854911.0
202.078705	777.77002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122056
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Synephrine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(cc1)O)O
INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122056
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122056
SCANS=5567
51.178699	11774.910156
57.545101	13000.580078
67.7696	18666.339844
67.7733	15766.669922
77.039299	16813.320312
80.763603	15776.820312
91.055199	18653.800781
107.049896	131190.09375
108.058296	21067.640625
135.069199	32008.5
149.592804	28035.130859
150.0914	79259536.0
150.592697	25192.029297
150.606293	25625.449219
168.102097	1353508.0
202.078003	866.200012
202.837097	28003.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122058
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Synephrine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(cc1)O)O
INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122058
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122058
SCANS=5568
54.134102	16153.049805
57.213501	15317.370117
65.070099	14209.009766
67.804901	21056.710938
77.039398	18877.289062
86.370796	17508.980469
91.055397	25634.380859
94.041603	16954.330078
107.050102	134447.5
149.578598	59886.980469
149.593597	79220.460938
150.091797	87335888.0
150.592499	73521.546875
150.607895	62368.859375
168.102493	671534.875
202.078506	843.280029
204.736694	18346.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122060
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Synephrine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(cc1)O)O
INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122060
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122060
SCANS=5569
56.5229	14756.860352
57.0583	15323.339844
57.4683	16092.990234
73.286102	17010.880859
75.607597	16927.060547
77.039299	20494.660156
107.049797	150443.5
149.084595	51755.070312
149.591507	81243.0
150.091507	82758384.0
150.392395	22679.289062
150.594193	80454.109375
168.102295	331706.3125
202.078094	961.52002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122061
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Synephrine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(cc1)O)O
INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122061
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122061
SCANS=5570
77.038696	16842.410156
81.388	14736.889648
107.050003	81293.203125
149.084396	23394.529297
149.579803	60207.070312
150.091507	56108860.0
150.590698	27096.269531
150.606094	62583.691406
151.094498	19142.410156
202.078003	764.080017
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122063
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Synephrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(cc1)O)O
INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122063
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122063
SCANS=5571
50.015301	14773.25
51.0229	69536.742188
53.038502	42408.859375
55.0177	92827.15625
55.0541	19695.060547
56.049301	468460.09375
57.057098	1031631.0
57.062199	25491.669922
58.028801	18630.099609
63.022598	17830.849609
65.038399	725639.3125
66.046097	30621.259766
66.676598	10545.349609
67.041496	50327.511719
67.053902	28388.019531
68.049301	15851.179688
69.033302	14744.200195
77.038399	627240.125
78.045998	25803.529297
79.054001	799515.125
80.049202	158919.203125
80.061798	138258.5
81.033096	18382.410156
81.057098	48674.230469
81.069603	485855.1875
82.065002	27933.289062
82.609001	8724.19043
83.049004	25415.75
89.038498	62494.230469
90.046204	329336.3125
91.054001	12109600.0
91.296997	10099.320312
92.025497	9072.459961
92.049202	121423.296875
93.0336	21054.669922
93.056999	24007.539062
93.069702	626441.1875
94.0411	479239.40625
94.064903	76187.398438
95.048897	1473011.0
102.046303	22654.220703
103.0541	751909.6875
104.062103	41605.488281
105.044601	520781.90625
105.069801	208406.40625
106.042	12858.589844
106.065002	554430.125
107.049004	9733117.0
107.072403	199000.59375
108.056801	1000715.0
108.064102	8593.5
108.080498	80052.132812
109.064598	1659613.0
110.059799	151230.09375
111.0438	36323.648438
115.053902	54734.609375
116.049599	55399.640625
116.060303	7849.77002
117.057198	1097148.0
118.041199	396731.59375
118.065002	997445.625
119.049004	3017735.0
120.044296	1092166.0
120.056396	75466.28125
120.080803	42429.121094
121.064697	1892965.0
122.060204	10036.290039
122.096298	86630.429688
130.065094	92151.476562
131.048996	16792.140625
131.072998	39313.988281
132.080795	523364.59375
133.052307	51616.648438
133.064697	50761.550781
133.088699	114928.0
134.059998	2692662.0
135.067795	9242221.0
144.055298	13029.139648
146.059998	26522.050781
148.075699	63610.289062
149.083893	158095.296875
149.579498	17272.039062
149.592499	18277.900391
150.0914	22595780.0
150.593094	13789.25
202.078293	419.350006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122065
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Synephrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(cc1)O)O
INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122065
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122065
SCANS=5572
51.0229	53750.550781
51.8797	7729.430176
53.038502	44917.410156
55.0177	78856.140625
55.0541	18478.480469
56.0494	410713.59375
57.057201	955109.375
57.062302	27276.339844
58.028702	14720.889648
63.023201	16711.050781
65.038399	590969.6875
66.046303	26954.240234
66.055397	7570.290039
67.041496	36202.691406
67.0541	23862.949219
67.7883	7616.069824
68.049301	24240.460938
69.033203	9353.030273
74.059601	9764.870117
77.038399	552621.8125
78.046402	33654.539062
79.0541	719268.625
80.049301	140563.40625
80.061798	118791.703125
81.033401	10959.94043
81.057297	37681.441406
81.069702	452778.59375
82.065002	24130.199219
83.049004	31389.150391
88.4272	8107.310059
89.038597	64476.148438
90.046303	272035.0
90.812798	16562.089844
91.0541	11212590.0
91.296402	13774.830078
91.949402	9933.120117
92.025398	10697.610352
92.049301	113332.796875
93.033798	14676.639648
93.0569	26715.949219
93.069801	601807.0
94.028603	16585.859375
94.041199	408117.09375
94.065002	60641.121094
95.049004	1327346.0
102.0466	23217.0
103.054199	722484.3125
104.061996	39426.371094
105.044701	498564.0
105.056999	14299.209961
105.069901	211386.703125
106.041702	15174.5
106.065201	492312.09375
106.741501	9617.349609
106.749199	10492.870117
107.049103	8838518.0
107.072502	174576.203125
107.357903	10855.879883
108.0569	925232.3125
108.080597	72404.226562
109.064796	1532997.0
110.059998	125868.601562
111.043999	38369.839844
115.054298	44825.378906
116.049599	37428.699219
117.057297	1093909.0
118.041298	392734.5
118.065102	1002940.0
119.049103	2855534.0
120.044403	1004182.0
120.056396	60086.519531
120.080902	45268.761719
121.064796	1923017.0
122.096603	87797.023438
130.065201	88126.882812
131.0495	12328.889648
131.073303	38301.949219
132.080994	537543.375
133.0522	48927.589844
133.064804	37276.828125
133.088898	117083.398438
134.060196	2520535.0
134.632095	13497.860352
135.067902	9148863.0
146.060394	24497.480469
148.075897	66345.40625
149.084	131131.40625
149.579605	27539.289062
149.594193	19941.169922
150.091599	22266650.0
150.591095	18914.810547
150.606003	27069.449219
151.095306	11141.490234
173.514999	9407.589844
202.078995	576.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122067
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Synephrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(cc1)O)O
INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122067
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122067
SCANS=5573
51.0228	44085.628906
53.038399	39113.820312
55.017601	59631.988281
55.053902	18010.0
56.049198	351560.8125
56.492599	7708.899902
57.056999	806784.125
57.819698	7660.02002
58.0285	17135.919922
61.304901	8412.480469
63.022701	12621.639648
65.0383	519252.40625
66.045998	28125.779297
67.041298	32712.650391
67.054001	11110.969727
68.049103	16840.220703
69.033501	11943.25
77.0383	464771.8125
78.046303	14987.709961
79.053902	648273.0
79.304298	8122.02002
80.049103	135382.40625
80.057503	10431.44043
80.061699	106201.0
81.033203	12060.639648
81.0569	32268.679688
81.069504	391262.8125
82.064697	13863.639648
83.048897	28307.240234
84.0438	12542.610352
89.0383	49223.628906
90.045998	231893.90625
91.053802	9429550.0
92.025497	20549.970703
92.049103	87650.789062
93.033401	12835.280273
93.056801	26869.740234
93.069504	475472.0
94.040901	342209.6875
94.064697	55403.449219
95.048698	1125008.0
96.034103	9183.370117
102.045898	17108.029297
103.053902	630577.125
104.061996	28703.630859
105.044403	414679.3125
105.069603	166233.203125
106.064903	443469.40625
107.048798	7685554.0
107.072197	176744.59375
108.056702	869581.0
108.064301	9619.679688
108.080399	71607.007812
109.064499	1366318.0
110.0597	127607.796875
111.0438	24476.619141
115.054001	48392.898438
116.0494	29858.859375
117.056999	909508.875
118.041	312997.0
118.064796	838916.8125
119.048798	2545019.0
120.044098	860815.125
120.056	55697.050781
120.080597	31708.080078
121.064499	1564915.0
122.059998	11359.75
122.096199	74322.976562
130.064896	80220.039062
131.072693	39428.960938
132.080597	460094.3125
133.052002	35907.351562
133.064606	40018.789062
133.088501	112303.5
134.059799	2147038.0
135.067596	7720649.0
144.055496	14155.089844
146.059601	20110.769531
148.075699	43093.230469
149.083405	125385.203125
150.091202	18995870.0
151.094604	12448.830078
165.130295	7769.069824
202.078003	492.970001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122069
PEPMASS=168.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Synephrine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(cc1)O)O
INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122069
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122069
SCANS=5574
50.319	7167.490234
51.0229	16953.419922
53.038399	13836.290039
55.017502	30723.470703
56.049198	145654.296875
57.056999	345385.09375
60.605801	7287.330078
65.0382	218356.703125
67.041496	13888.320312
68.048897	8853.570312
68.676201	8060.859863
77.038101	180834.40625
78.046303	9426.400391
79.049103	15130.990234
79.053703	296904.8125
80.049004	69952.882812
80.0616	46581.261719
81.057297	16561.619141
81.069397	173574.0
83.049004	11270.349609
89.0383	25616.75
90.045898	110249.101562
91.053802	4353450.0
92.049004	32701.710938
93.056999	12757.719727
93.063301	13814.639648
93.069397	238059.703125
94.040802	159747.90625
94.064697	22316.529297
95.048599	522381.8125
102.045898	12449.099609
103.053703	276145.59375
104.061699	11961.490234
105.044296	218899.296875
105.069397	84365.828125
106.064697	214654.90625
107.048698	3580126.0
107.072403	75313.609375
108.056602	372259.8125
108.080399	19312.519531
109.0644	628665.8125
110.059601	55545.988281
111.043701	14590.429688
115.054199	19896.169922
116.049202	13682.740234
117.0569	433286.09375
118.040802	136686.90625
118.064598	399581.6875
119.048698	1225297.0
120.043999	424210.0
120.056099	27190.910156
120.0802	17295.310547
121.0644	769697.3125
122.096001	44901.75
130.064804	33027.449219
131.072906	11692.379883
132.080399	215305.796875
133.052002	13139.75
133.063995	11108.580078
133.088303	52248.800781
134.059692	1098590.0
135.067398	3861456.0
146.059601	17341.029297
148.074905	25346.400391
149.083206	76404.25
150.091003	9434136.0
170.776703	8727.509766
173.515396	11151.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122070
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Methylhippuric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122070
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122070
SCANS=5575
50.015499	82006.5625
51.0233	105515.796875
52.589401	11283.089844
62.0154	26330.259766
63.023102	146515.796875
64.0308	18129.050781
65.034302	160342.0
65.038498	4311880.0
65.042801	759326.625
65.044998	163562.296875
76.031502	28563.759766
77.038498	24798.900391
89.039101	117487.796875
90.046898	48527.910156
91.047096	1632854.0
91.054199	52091848.0
91.061302	6081710.0
91.064598	1728734.0
106.041702	35093.128906
107.049202	1131982.0
107.058296	104636.296875
108.057098	108786.898438
109.064903	7253789.0
109.074203	660908.875
109.0783	242399.796875
111.068703	22324.619141
118.041702	32486.539062
118.064697	24441.830078
118.672302	34572.578125
119.049301	77802704.0
119.0597	6477753.0
119.064301	2597189.0
123.080498	56382.089844
194.081696	64682.75
202.080399	544.799988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122073
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Methylhippuric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122073
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122073
SCANS=5576
50.015701	466877.8125
57.301601	490565.59375
63.022999	565857.125
65.038399	15339830.0
65.042702	2618476.0
91.046799	6030333.0
91.054001	189870704.0
91.061096	21587790.0
91.0644	6612299.0
101.884598	385379.09375
107.048798	3687424.0
109.064499	26080670.0
109.073799	2246862.0
119.049004	349249696.0
119.059799	64506820.0
119.069099	12545240.0
128.712494	511229.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122074
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Methylhippuric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122074
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122074
SCANS=5577
51.064201	658545.0
57.064499	627119.6875
62.5448	716153.6875
65.0383	11058040.0
65.042503	1681121.0
73.870003	609578.1875
76.982597	643297.6875
91.046799	4974311.0
91.053902	147177600.0
91.061096	17014850.0
91.064301	4979334.0
106.677597	718795.125
107.048798	3539130.0
109.064499	22925680.0
109.073601	1718241.0
111.658798	762762.6875
119.048897	346009216.0
119.0597	58518240.0
119.069	12555360.0
123.264702	673951.8125
142.161407	744440.875
152.955994	728593.1875
173.473907	1486750.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122076
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Methylhippuric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122076
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122076
SCANS=5578
62.4697	532173.875
65.0383	7809961.0
65.042503	1221569.0
91.046799	3357913.0
91.053902	100904096.0
91.060997	11865820.0
91.064301	3358531.0
93.404999	531668.3125
107.048698	1724420.0
109.064499	15256000.0
109.073502	1280557.0
119.048897	226672304.0
119.0597	38709032.0
119.069099	8105351.0
174.569702	669781.625
196.703903	642101.1875
200.601196	535005.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122078
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Methylhippuric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122078
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122078
SCANS=5579
50.015301	51927.78125
51.023201	53556.890625
63.0229	60160.480469
65.034203	74055.320312
65.0383	1993490.0
65.042702	345336.09375
65.044899	70430.726562
89.038803	48556.128906
90.046799	34506.421875
91.046799	771281.625
91.054001	23708260.0
91.061096	2775545.0
91.0644	785296.375
107.048897	414324.3125
108.057503	42333.089844
109.064499	3424811.0
109.073898	311059.90625
109.078003	122709.398438
118.064796	19779.990234
118.670799	30127.800781
119.049004	48778992.0
119.059502	7743483.0
119.064201	2112088.0
119.068398	1694892.0
119.430603	29851.900391
194.081207	70681.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122080
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Methylhippuric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122080
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122080
SCANS=5580
50.015499	29757.359375
51.023201	47452.011719
53.002701	15030.769531
62.015301	15726.870117
63.0233	32094.630859
65.038902	75230.726562
65.042397	10893.990234
76.031097	32272.939453
89.039001	47410.640625
90.046997	24922.869141
91.054298	292519.5
118.041	42353.269531
118.670998	53431.109375
119.048698	79121136.0
119.059303	6755573.0
119.063904	2788651.0
119.428703	38838.699219
119.438599	22869.140625
176.070496	154846.203125
194.080902	9234857.0
194.102798	396444.59375
194.111801	283176.40625
195.084503	42087.621094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122082
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Methylhippuric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122082
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122082
SCANS=5581
58.4711	555534.8125
70.955902	533907.3125
92.018799	552001.1875
119.048798	174792304.0
119.059402	13066250.0
119.063904	6255213.0
156.639099	524718.125
163.303207	554477.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122083
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Methylhippuric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122083
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122083
SCANS=5582
57.208801	13159.610352
60.980598	14523.709961
91.054298	63565.140625
118.671097	14652.639648
119.048897	22044190.0
119.059402	1688761.0
119.064003	753179.125
119.430603	17958.619141
120.053001	16408.779297
148.868393	19016.539062
173.477097	36683.339844
176.070496	52994.460938
204.523804	15286.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122085
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Methylhippuric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122085
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122085
SCANS=5583
51.522499	3834.580078
62.9147	4035.300049
63.494499	4431.25
65.038399	223865.5
76.508904	4142.890137
76.898003	4676.160156
77.996101	4984.540039
87.861298	4764.189941
89.0383	4596.540039
91.054001	2682407.0
107.049004	56545.609375
109.064598	378538.3125
109.0728	5032.02002
115.973701	4745.240234
119.048897	4096723.0
119.059402	217798.40625
132.080307	10683.469727
160.340698	4788.279785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122087
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Methylhippuric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122087
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122087
SCANS=5584
51.0233	5423.910156
53.540199	7256.609863
63.022999	9440.469727
65.038498	227752.0
77.705299	6608.540039
90.932899	10916.780273
90.940804	52051.398438
90.949997	8822.919922
91.0541	2740141.0
91.161301	11410.30957
91.1642	9528.820312
91.171501	44713.410156
91.1791	7390.939941
106.360703	6092.930176
107.049103	63590.25
108.916702	7295.109863
109.064796	383187.8125
109.2173	7111.640137
118.858299	8428.349609
118.867302	17816.980469
118.8797	63883.148438
118.893204	13075.169922
119.049103	4114099.0
119.059601	231738.0
119.200798	9365.669922
119.209503	14182.429688
119.212997	11405.30957
119.224701	58697.480469
119.236198	11088.370117
119.4123	7296.759766
132.080795	8502.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122089
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Methylhippuric Acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122089
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122089
SCANS=5585
65.038399	166442.90625
81.343102	6931.700195
83.086197	7010.459961
90.940201	34980.949219
91.054001	2129861.0
91.154503	6823.5
91.165802	7020.02002
91.171898	29245.289062
107.049004	44645.96875
109.064598	284174.0
111.644897	6202.359863
118.879097	39830.058594
118.893303	8042.709961
119.049004	3205373.0
119.059502	146118.0
119.198502	7567.819824
119.212097	8395.570312
119.214203	10622.219727
119.225197	41667.121094
142.634598	6149.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122091
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Methylhippuric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122091
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122091
SCANS=5586
51.7659	9117.889648
68.994698	8527.990234
91.054298	53619.539062
92.301804	9980.400391
100.895103	8381.169922
110.705498	8499.0
118.687698	14489.019531
118.696999	19051.349609
119.048798	17320390.0
119.412003	14870.730469
120.052696	11654.370117
142.289398	10156.919922
176.069901	23024.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122092
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Methylhippuric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122092
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122092
SCANS=5587
61.333801	8130.5
65.139702	8827.080078
91.054298	42025.070312
118.687302	18215.220703
118.696701	15046.740234
118.837097	8957.089844
118.8647	9706.540039
119.048897	17350200.0
119.242897	8440.650391
119.402298	20113.0
119.411598	19414.789062
120.0522	18143.449219
173.496796	10216.950195
176.070404	32589.230469
202.794907	7734.640137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122094
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Methylhippuric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122094
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122094
SCANS=5588
56.443699	8157.620117
58.444099	7685.680176
76.212303	9877.209961
91.054298	44018.390625
118.687798	9832.099609
118.696999	10623.719727
118.873901	43009.640625
119.048897	16322870.0
119.215698	8860.160156
119.230301	38588.609375
119.411903	12831.150391
119.946404	9505.900391
120.052696	14523.969727
148.166504	8461.280273
173.496506	11533.740234
176.069901	24082.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122096
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Methylhippuric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122096
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122096
SCANS=5589
60.767399	7623.97998
63.120098	8905.160156
78.539902	8669.599609
84.0298	8193.080078
91.054298	30799.5
91.576202	8102.299805
110.837502	8286.830078
118.687103	17012.039062
118.696899	20007.5
119.049004	12002700.0
119.403801	12542.980469
119.412598	18156.75
120.052902	14739.910156
124.631401	8023.819824
176.070602	8247.700195
182.901794	9048.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122098
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Methylhippuric Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122098
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122098
SCANS=5590
57.604599	7689.830078
68.2883	8464.400391
74.047203	9057.049805
82.718498	9648.280273
91.054001	14299.709961
91.455498	7669.169922
110.612503	8650.280273
119.048798	6392771.0
141.615494	8540.639648
176.070404	11543.389648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122100
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122100
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122100
SCANS=5591
135.054398	566299.0
136.800293	376676.5
137.660904	389201.5
150.077194	298271200.0
150.092102	15946400.0
150.098206	10066960.0
151.081207	880865.375
223.229507	403292.40625
272.588287	383432.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122101
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122101
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122101
SCANS=5592
99.223602	518847.09375
142.959305	541797.375
150.077301	423505792.0
150.092102	22001190.0
150.098206	13941680.0
151.080002	2147238.0
155.307205	469643.6875
167.874603	522184.09375
173.497406	1462705.0
215.038406	469129.3125
289.431	557824.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122103
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122103
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122103
SCANS=5593
150.077301	456635296.0
150.092102	23934230.0
150.098206	15722300.0
151.080994	1156689.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122105
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122105
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122105
SCANS=5594
150.077301	302671712.0
150.092102	16944340.0
150.098297	10471790.0
151.0811	1079176.0
162.027206	517475.09375
177.316895	653519.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122107
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122107
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122107
SCANS=5595
72.989998	388051.40625
150.077301	257271104.0
150.092102	13942570.0
150.098297	8955606.0
151.081299	878588.875
151.093307	423131.6875
173.500595	899002.625
220.049896	439047.59375
273.620392	479203.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122108
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122108
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122108
SCANS=5596
54.379299	608155.125
55.018101	692518.125
57.033501	1066058.0
59.562698	657229.125
76.553497	625310.6875
82.0401	677469.625
94.040001	1505042.0
108.055801	1125287.0
108.695999	659568.6875
109.050598	5003223.0
119.035698	1197096.0
121.050301	602003.875
133.050598	8076381.0
135.054092	1247211.0
150.077301	468472288.0
150.092102	25300890.0
150.098297	16049180.0
151.081299	1305887.0
153.789902	724835.0
167.410004	569432.875
173.496399	2188547.0
203.415802	586554.8125
282.120087	33171930.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122110
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122110
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122110
SCANS=5597
57.0448	821946.8125
61.164001	675895.3125
67.687302	572827.1875
74.611198	763335.0
82.039902	689656.375
83.260696	585371.6875
94.040001	1709960.0
94.372902	640914.125
108.055901	617633.3125
109.050499	7084354.0
119.035797	904785.125
123.066399	1458859.0
133.050598	9393193.0
135.054596	1558564.0
137.046799	869503.375
150.077194	557086272.0
150.092102	30700880.0
150.098206	18796220.0
151.0802	1086624.0
173.498993	1020257.0
175.434006	729909.875
183.747101	827102.375
196.126907	587986.6875
204.272095	642269.8125
222.694794	617141.6875
281.215912	633251.3125
282.120087	45831128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122112
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122112
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122112
SCANS=5598
53.349602	538544.625
55.039902	567597.875
57.0336	1117600.0
61.0284	674323.625
62.418201	551744.125
76.298302	597324.375
94.040298	1021841.0
95.557899	640499.625
108.055603	1097839.0
109.050499	4771750.0
119.035301	753619.875
123.066902	1049590.0
125.504799	576688.3125
128.062195	624119.0
133.050705	8020009.0
135.054001	1726615.0
136.250198	579745.8125
137.045898	603861.5
150.077301	497618912.0
150.092194	26558360.0
150.098297	17362640.0
151.080399	1935266.0
223.012894	626350.125
282.120209	36548620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122114
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122114
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122114
SCANS=5599
55.017899	986453.5
57.0336	1057455.0
73.028297	707592.125
82.039299	518002.5
94.039597	1901572.0
97.079399	552029.375
108.055496	1055213.0
109.050499	7074939.0
117.132401	587060.125
119.035202	876454.0
121.8964	502573.1875
123.066399	1616144.0
125.063904	498419.6875
133.050598	9902226.0
134.945007	579437.625
135.053696	1443493.0
137.045807	530275.625
149.070908	549225.125
150.077301	539154176.0
150.092194	29692890.0
150.098297	17834400.0
151.080902	1104188.0
161.485794	474949.8125
167.324493	624757.6875
173.497696	1457525.0
212.3013	557796.5
282.120209	33265880.0
283.378601	525361.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122117
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122117
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122117
SCANS=5600
57.0336	820604.625
71.869698	554931.875
82.040199	818702.875
85.028503	668423.5
94.039902	823926.125
108.056198	542578.8125
109.050499	3961539.0
119.035797	664138.6875
123.067299	679389.125
133.050705	5846068.0
135.054703	714864.875
149.206497	602316.8125
150.077194	427981184.0
150.092102	24357390.0
150.098297	14454280.0
151.080795	1144472.0
156.3983	623700.8125
173.475098	1337104.0
182.3358	502524.59375
184.126801	567872.3125
282.120209	28725010.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122119
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122119
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122119
SCANS=5601
55.017799	328314.40625
57.033501	492780.09375
57.044601	384250.5
67.168999	236917.5
77.426102	201602.296875
77.653297	204436.796875
82.039803	312192.3125
84.517601	212210.59375
94.039902	779395.125
106.040001	238558.40625
108.055603	500837.3125
109.050797	2371066.0
110.187897	226015.09375
112.050301	245051.40625
119.035599	414362.09375
123.0662	332910.3125
133.050903	3082533.0
135.053696	333502.5
137.045395	347486.6875
150.077499	163390896.0
173.498306	463768.90625
278.600494	213820.296875
282.121002	1176612.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122120
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122120
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122120
SCANS=5602
55.017601	605098.625
57.033501	541786.125
57.044498	501915.6875
57.431	308586.59375
67.1688	401859.90625
67.443497	330461.8125
73.860397	313238.09375
86.429802	296786.59375
94.0392	1295062.0
94.109596	318497.0
101.683899	321974.0
108.055199	747271.375
109.050598	3672653.0
114.274498	331484.1875
119.034401	422613.1875
123.065804	643666.3125
133.050598	4482757.0
135.053406	552752.125
150.077103	217309200.0
151.079803	438404.1875
182.342697	331946.6875
282.119995	1381012.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122122
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122122
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122122
SCANS=5603
54.432999	355723.3125
55.017601	632856.375
57.033298	545648.3125
57.0448	320793.1875
58.483398	420899.1875
69.780403	358200.0
72.502502	322773.3125
77.002602	345410.3125
94.039398	1302556.0
98.233498	392069.8125
109.050499	3119746.0
119.035004	472980.6875
120.5774	344600.3125
121.0504	405602.6875
123.066399	632618.8125
133.050705	3918960.0
135.053406	621293.375
150.077194	216807696.0
151.079605	402578.09375
162.342407	425557.40625
258.394012	379038.90625
282.120911	1393929.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122124
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122124
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122124
SCANS=5604
50.7794	324873.90625
57.033298	673808.625
61.081799	370502.5
77.556503	393404.1875
96.146698	366007.1875
108.055496	404636.8125
109.050697	1593850.0
123.0662	498131.90625
133.050507	2380499.0
150.077103	137179600.0
151.080093	392413.09375
260.407806	351165.5
278.985809	386978.8125
282.120209	1067892.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122125
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122125
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122125
SCANS=5605
57.033401	312546.90625
89.631302	271403.8125
91.734299	269295.6875
94.040001	403576.0
109.050697	1377675.0
133.050797	1624074.0
150.077393	85603192.0
282.119904	605153.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122127
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122127
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122127
SCANS=5606
93.995903	643515.875
121.187401	614761.6875
150.077194	634145728.0
151.080093	925868.8125
173.5159	722669.375
251.225204	554441.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122129
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122129
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122129
SCANS=5607
149.578995	956155.375
150.077393	1011094976.0
150.579407	1151462.0
150.7659	1038254.0
151.079407	1228462.0
202.0392	212.470001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122131
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122131
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122131
SCANS=5608
76.3591	1336109.0
121.474701	1519279.0
149.565399	1952369.0
150.077301	998338432.0
150.5905	1388801.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122133
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122133
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122133
SCANS=5609
74.039902	1352425.0
150.077194	519435904.0
173.498001	2166537.0
202.097595	393.369995
243.040298	1497258.0
279.183685	1406142.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122135
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-Methyladenosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122135
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122135
SCANS=5610
75.184799	810417.375
84.507103	769028.125
86.590698	860652.375
131.451508	829701.3125
150.077194	344721984.0
164.071396	805091.625
205.127899	877679.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122137
PEPMASS=525.901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3,5-T2 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122137
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122137
SCANS=5611
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385.852905	3255811.0
386.843109	4187456.0
414.83551	4564339.0
466.86441	38215520.0
479.896606	515210208.0
480.900299	3220260.0
508.875214	28255770.0
525.902222	72527768.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122138
PEPMASS=525.901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3,5-T2 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122138
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122138
SCANS=5612
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255.065598	9561564.0
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259.957489	27823690.0
287.928589	18433080.0
288.938812	3487540.0
296.977509	8683578.0
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322.443298	3227509.0
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336.972687	21279300.0
338.749512	3089326.0
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347.065308	3107192.0
351.983795	17380900.0
352.991486	250908400.0
353.980713	3856269.0
358.843689	10495200.0
364.967896	3920954.0
372.823792	10851410.0
381.97049	152814896.0
386.839691	6691403.0
414.834198	6535941.0
466.864502	40973120.0
479.896393	523767616.0
480.901306	8207798.0
508.876007	33988700.0
525.901978	81531456.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122140
PEPMASS=525.901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3,5-T2 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122140
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122140
SCANS=5613
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244.910294	4564313.0
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259.956696	36078552.0
287.928986	20870340.0
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322.957886	7610178.0
324.972687	150853904.0
325.980103	43748912.0
335.96579	11892170.0
336.972595	23796080.0
338.952606	10569610.0
339.959503	32229370.0
351.983887	18005010.0
352.991394	286060000.0
353.981689	5491460.0
358.844208	13311550.0
372.823395	11763330.0
380.962585	7060778.0
381.970306	152568896.0
414.83551	5623621.0
466.812286	3315934.0
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479.896301	546989504.0
480.900391	14995480.0
508.87561	32439000.0
525.902222	80193400.0
526.906311	4414449.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122142
PEPMASS=525.901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3,5-T2 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122142
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122142
SCANS=5614
154.013	162525.296875
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382.057007	3719389.0
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386.8396	577720.875
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507.891815	653623.875
508.875885	209149600.0
509.878906	2313574.0
526.905823	13046220.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122144
PEPMASS=525.901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3,5-T2 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122144
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122144
SCANS=5615
142.347794	1693530.0
146.221802	2464893.0
160.401993	1878655.0
223.798599	2151035.0
224.536301	2147091.0
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262.077606	2232768.0
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381.970886	295663008.0
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479.89679	2316663040.0
480.900604	21632350.0
508.876099	584792832.0
509.887787	4751144.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122146
PEPMASS=525.901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3,5-T2 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122146
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122146
SCANS=5616
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508.876007	282876096.0
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509.011108	5839785.0
509.879608	9689761.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122147
PEPMASS=525.901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3,5-T2 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122147
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122147
SCANS=5617
51.862999	23664.599609
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198.067307	160223.40625
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199.075195	929441.125
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226.0858	277982.6875
232.945206	134024.796875
237.054596	115229.601562
259.957092	85966.398438
311.964294	46475.921875
324.971893	204454.703125
325.980713	56315.578125
352.991394	229171.59375
381.969513	52637.019531
409.968292	27752.019531
410.050903	38504.980469
410.547485	25197.109375
453.235199	26185.480469
476.204987	23300.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122149
PEPMASS=525.901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3,5-T2 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122149
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122149
SCANS=5618
55.2794	54621.699219
63.920399	47783.710938
69.977898	53749.460938
94.041	376570.6875
104.0494	99572.007812
105.033096	103234.296875
105.056999	69187.59375
105.997299	60988.191406
109.028198	296618.8125
117.0569	581754.8125
118.064598	211761.796875
118.073303	46833.488281
128.061707	134282.90625
129.069595	137041.90625
131.048996	71830.78125
132.044693	96321.929688
133.028503	68182.992188
139.054794	56298.128906
141.069794	81080.59375
142.078003	51703.671875
143.084595	89650.71875
152.061996	71898.539062
153.069901	323576.1875
155.049698	50856.128906
157.064697	237531.5
161.022507	128796.203125
165.069397	146782.59375
167.049698	44913.429688
169.064896	85078.882812
170.072693	202714.5
171.0802	223476.296875
180.080902	85575.367188
181.064606	908225.125
182.070908	63591.601562
183.080704	72404.703125
184.051697	574492.875
185.059204	373124.40625
195.053894	57758.609375
197.059799	364364.90625
198.067596	182909.796875
198.089005	80152.960938
199.0755	882794.1875
209.059998	285948.3125
210.067505	230659.40625
216.951508	123822.296875
224.072205	82081.09375
225.078201	261119.59375
226.0858	246732.203125
232.945908	98531.15625
237.053802	142464.0
255.067093	101278.5
259.956512	61858.109375
297.989014	56522.558594
311.925598	47476.78125
324.971802	246440.203125
352.990814	257871.796875
410.006409	58119.75
410.103302	77682.453125
410.157196	87577.453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122152
PEPMASS=525.901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3,5-T2 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122152
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122152
SCANS=5619
79.173302	54526.519531
84.928299	47196.789062
94.041	357290.59375
100.976997	50045.769531
104.049103	109176.203125
105.032997	73223.78125
107.049103	51113.949219
109.028	188994.09375
117.056999	512187.5
118.064903	202322.40625
128.061798	101677.703125
129.069397	93597.273438
131.048492	61386.949219
132.044296	84102.351562
141.070694	96489.867188
142.077194	58373.160156
143.0849	88335.109375
152.062698	69681.59375
153.069901	300803.59375
157.065002	315045.1875
165.069794	114555.601562
169.065094	71278.59375
170.072403	187052.703125
171.080002	209146.40625
181.064606	704887.8125
184.051804	460906.5
185.059601	354918.40625
195.055801	61786.761719
197.059692	258893.40625
198.067993	109436.203125
198.091797	84655.28125
198.112	56581.988281
199.0755	695240.875
209.059601	152326.09375
210.0681	123495.898438
216.950394	95428.21875
225.078995	212132.09375
226.087204	219790.40625
232.946396	121838.601562
237.054596	107819.898438
243.963898	68174.046875
259.956512	73378.328125
324.971802	155184.703125
325.980713	74732.84375
352.992188	163384.5
410.146301	74171.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122154
PEPMASS=525.901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3,5-T2 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122154
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122154
SCANS=5620
66.597801	43313.210938
94.0411	122065.398438
104.049202	64733.308594
109.028702	113909.0
117.056999	327443.6875
118.065201	119982.398438
128.061996	85528.523438
129.069794	89580.992188
131.049393	48083.390625
133.051895	44843.761719
141.069504	42845.589844
142.077301	56582.191406
153.069504	172743.5
153.982697	53546.199219
157.064606	118724.898438
161.022293	52950.910156
165.069504	68260.039062
168.8582	41930.820312
170.072693	83373.507812
171.080902	132735.296875
173.498596	147881.0
180.081894	79688.15625
181.064896	394474.5
182.071396	71163.171875
183.081604	47688.121094
184.051605	232461.0
185.059799	206590.5
185.078995	45414.941406
195.053802	50229.878906
197.060104	175260.296875
198.067093	79594.960938
198.091995	67113.703125
199.075607	490123.09375
209.059204	107722.5
210.067902	144096.796875
225.079407	103182.898438
226.086197	103951.0
232.945908	84904.882812
237.054398	78194.703125
324.972809	118019.898438
352.993408	115395.601562
366.514313	50298.339844
381.968903	60292.320312
410.022888	70944.8125
410.104187	106273.601562
453.834503	49200.511719
479.901306	56485.449219
510.067108	49591.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122156
PEPMASS=525.901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3,5-T2 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122156
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122156
SCANS=5621
75.327301	29919.679688
90.7668	28399.039062
94.040901	95512.226562
98.738403	25162.410156
99.820396	25625.710938
104.0494	40098.53125
109.028297	45550.980469
117.056801	174855.40625
125.011703	29107.240234
129.835403	29704.240234
131.872299	33636.609375
141.069	27473.130859
143.0858	42897.480469
152.061798	31577.519531
153.069702	78691.453125
157.064697	64705.019531
165.069107	36098.988281
170.072403	66537.820312
181.064407	186900.0
184.051498	155149.703125
185.059601	101092.0
197.059402	71464.859375
198.068604	35125.5
198.091797	47345.320312
199.075302	219213.703125
209.059998	39820.949219
210.067001	53475.199219
216.948502	38835.761719
217.923294	35131.789062
226.085693	74835.84375
237.053299	38209.96875
324.970398	30682.679688
375.783295	29426.859375
410.057587	56821.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122158
PEPMASS=525.901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3,5-T2 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122158
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122158
SCANS=5622
173.516495	378053.59375
183.689896	131014.796875
184.354095	139178.203125
198.150406	165014.40625
227.716095	165298.703125
324.972504	697460.875
358.842896	1477591.0
381.96991	14679110.0
414.83371	338618.09375
415.803314	159151.59375
419.946594	173937.59375
462.869995	469751.90625
466.86441	454266.90625
478.497009	355775.09375
479.895386	122385000.0
480.8992	403219.6875
481.266815	281474.90625
508.87439	32707620.0
509.881714	194134.703125
520.921387	1529910.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122160
PEPMASS=525.9
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3,5-T2 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122160
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122160
SCANS=5623
139.509201	169139.0
229.536407	183252.59375
324.973114	1124022.0
358.843292	1462907.0
363.963593	242830.40625
375.142212	179905.09375
381.970306	16676190.0
414.831909	237529.203125
462.870514	287420.0
466.864288	644292.3125
479.89621	137139104.0
480.897888	610558.625
508.875214	37099560.0
520.923706	1640299.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122162
PEPMASS=525.9
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3,5-T2 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122162
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122162
SCANS=5624
167.307404	219451.203125
173.517395	449125.5
174.919693	209345.0
250.220093	219396.90625
273.430511	200260.796875
280.672791	241154.5
281.750488	257416.296875
324.9729	810703.875
358.84201	1875086.0
381.970093	20098370.0
416.411407	255743.59375
416.472107	285089.90625
419.005005	231606.09375
462.866211	344902.90625
466.864899	842355.375
476.971893	256908.0
479.895508	160661200.0
480.896606	539777.3125
508.874512	43576088.0
520.921692	1778774.0
521.196594	208112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122164
PEPMASS=525.9
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3,5-T2 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122164
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122164
SCANS=5625
158.233795	225289.59375
173.518204	509827.59375
239.324997	252670.09375
256.099915	258999.59375
324.972198	502414.6875
358.693909	255119.203125
358.843506	1444878.0
381.970795	13137200.0
414.83371	570347.1875
462.872101	335590.8125
466.861389	329297.59375
479.897003	106964304.0
480.901306	575976.375
508.87619	28778710.0
520.925171	1605697.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122165
PEPMASS=525.9
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3,5-T2 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122165
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122165
SCANS=5626
173.496399	375434.1875
192.535995	136608.0
263.775208	157045.703125
358.841614	258768.40625
374.721313	161782.796875
381.97049	2592786.0
416.320099	208314.5
479.89679	24388180.0
508.875702	5874321.0
520.920105	253418.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122167
PEPMASS=203.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspirin - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(OC1=C(C(=O)O)C=CC=C1)=O
INCHI=InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
INCHIAUX=BSYNRYMUTXBXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122167
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122167
SCANS=5627
50.1791	33950.019531
66.646202	29001.800781
82.794899	36497.410156
129.139099	51318.058594
136.768204	33322.96875
143.010193	9264328.0
143.024002	557018.375
143.029907	304463.09375
146.440002	28778.570312
147.553894	30768.279297
161.020798	5392679.0
161.037094	286443.3125
161.044205	170412.0
179.032501	66947.632812
192.495499	28992.179688
204.0345	93628.5625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122170
PEPMASS=203.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspirin - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(OC1=C(C(=O)O)C=CC=C1)=O
INCHI=InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
INCHIAUX=BSYNRYMUTXBXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122170
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122170
SCANS=5628
64.059898	321645.6875
143.010193	6902265.0
143.023407	473838.3125
144.882202	381930.09375
161.020798	4264893.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122171
PEPMASS=203.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspirin - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(OC1=C(C(=O)O)C=CC=C1)=O
INCHI=InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
INCHIAUX=BSYNRYMUTXBXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122171
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122171
SCANS=5629
51.013	310748.1875
83.637199	351301.6875
85.713402	351598.1875
96.7463	315299.09375
96.791	297330.59375
98.2258	300397.6875
104.640297	336842.40625
143.010101	5969074.0
158.193604	362866.8125
161.020706	3294809.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122173
PEPMASS=229.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-methylcitric acid - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=YNOXCRMFGMSKIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122173
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122173
SCANS=5630
92.283798	172764.59375
120.887901	194271.203125
154.996002	419532.0
165.016098	474221.09375
183.026398	3475131.0
183.045898	260779.703125
211.0215	4758662.0
211.047302	159662.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122175
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N,N-Dimethylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122175
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122175
SCANS=5631
56.049198	3423119.0
57.0574	609186.8125
58.061298	14214880.0
58.064899	361645792.0
58.068501	76472416.0
58.070499	13387570.0
81.628502	355458.90625
104.070198	83881264.0
104.078903	8380993.0
104.082901	2733270.0
153.879196	281332.09375
174.084198	331704.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122177
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N,N-Dimethylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122177
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122177
SCANS=5632
56.049198	2927717.0
57.242699	396552.59375
58.061298	10059960.0
58.064899	292530688.0
58.0686	59033640.0
58.070499	11869440.0
59.749001	462612.8125
66.859901	369494.1875
78.086403	381164.90625
104.070297	65894128.0
104.078903	6163183.0
104.082901	2378570.0
110.315598	395283.6875
181.1577	432771.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122179
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N,N-Dimethylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122179
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122179
SCANS=5633
56.049198	553454.875
56.0527	124387.703125
57.056999	94863.5625
58.002998	24602.539062
58.061298	2360337.0
58.0648	66216368.0
58.068501	13992390.0
58.0704	2695631.0
69.033096	193571.703125
86.0597	206609.0
87.043701	660178.875
87.0504	82812.789062
104.070198	12804740.0
104.078903	1271294.0
104.082802	475047.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122181
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N,N-Dimethylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122181
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122181
SCANS=5634
56.049301	232713.5
56.052799	48620.371094
57.056999	34383.371094
58.061401	1066582.0
58.064899	27414720.0
58.0686	5843850.0
58.070499	1030229.0
68.049202	58853.449219
69.033203	701773.125
69.037903	118167.796875
86.059799	549301.6875
86.066299	68631.976562
87.043701	2068987.0
87.050499	255844.703125
87.053596	68793.15625
104.070297	5459770.0
104.078903	544264.3125
104.082901	194480.703125
114.059303	8496.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122182
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N,N-Dimethylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122182
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122182
SCANS=5635
56.046799	14801.910156
56.0494	214630.40625
57.057301	26773.470703
57.9422	13403.889648
58.064899	25096570.0
58.188301	24618.189453
68.049202	12716.089844
69.033203	61034.859375
84.524597	10597.969727
86.059998	37038.289062
87.039101	10799.410156
87.0439	136142.40625
104.070396	2777844.0
136.326294	9495.759766
173.509995	20328.160156
198.880493	8579.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122185
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N,N-Dimethylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122185
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122185
SCANS=5636
56.0494	252588.5
57.057201	36807.191406
58.006599	546482.3125
58.009499	50286.960938
58.064999	29336660.0
58.0975	17408.119141
58.1143	14643.589844
58.118301	14313.25
58.1217	146842.59375
58.125198	406987.5
58.128101	56355.488281
68.0494	12576.240234
69.033401	73101.703125
75.977997	9558.69043
86.059799	35662.019531
87.043999	165031.0
103.930496	44496.738281
104.070503	3276043.0
104.207001	17676.089844
104.215401	27997.789062
173.5047	17921.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122187
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N,N-Dimethylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122187
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122187
SCANS=5637
56.049301	262009.203125
57.057301	34114.960938
58.002499	16009.120117
58.009998	13178.669922
58.0648	31253730.0
58.118198	13924.660156
58.129101	19239.179688
58.188599	15682.089844
69.033203	92641.882812
77.6987	8909.959961
86.059799	45042.011719
87.0438	161639.59375
104.070297	3305476.0
110.220901	8562.889648
173.514404	10054.099609
202.077698	724.880005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122188
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N,N-Dimethylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122188
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122188
SCANS=5638
53.013302	16076.889648
56.049198	302405.90625
57.057098	41663.0
57.944698	19590.050781
58.0019	34575.648438
58.0648	33609128.0
58.129299	22242.289062
58.131699	18991.539062
58.1852	17670.189453
58.188702	28283.310547
69.033203	89001.40625
86.059601	42706.328125
87.043701	191578.5
104.070198	3627352.0
105.063004	9174.509766
173.503006	24063.439453
202.077606	565.090027
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122190
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N,N-Dimethylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122190
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122190
SCANS=5639
56.049301	358562.40625
57.057201	41173.21875
57.941502	20260.259766
57.945099	33068.941406
57.9953	11423.839844
58.004002	13602.889648
58.0648	35193688.0
58.127399	18100.089844
58.129601	14361.919922
58.131901	14892.790039
58.185101	19717.419922
58.188801	35323.449219
69.033203	64340.929688
86.059898	50900.300781
87.0438	188009.5
104.070297	3818268.0
173.505707	20316.980469
202.077606	695.320007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122192
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N,N-Dimethylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122192
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122192
SCANS=5640
53.454498	8867.950195
57.944801	11124.129883
58.064899	8319781.0
86.0597	69794.851562
87.0438	177426.796875
173.509995	20033.599609
196.251694	9172.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122194
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N,N-Dimethylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122194
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122194
SCANS=5641
57.999802	15532.120117
58.002701	31557.679688
58.006901	139225.40625
58.011002	15174.160156
58.014099	12333.080078
58.064899	8715427.0
58.117599	13355.080078
58.120701	34462.46875
58.125301	129798.5
58.128799	32057.730469
58.131802	12858.639648
58.1884	12204.889648
76.833603	7967.819824
81.0672	10682.019531
86.059799	66161.273438
87.0438	165648.59375
90.606598	7776.97998
99.669701	8647.30957
124.8946	8900.919922
139.612701	8165.160156
173.507401	21478.789062
194.944901	8731.969727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122196
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-AVA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122196
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122196
SCANS=5642
53.038399	3057250.0
55.017899	1119053.0
55.0508	4259066.0
55.054001	108841696.0
55.0574	23295030.0
55.0592	3954040.0
56.045898	2851167.0
56.049198	72131928.0
56.0527	15502010.0
56.0546	2087940.0
57.033298	2323450.0
59.048901	30587140.0
59.0527	5722867.0
72.080498	4643490.0
72.085403	692152.625
73.064796	920689.375
82.064796	3516341.0
83.048798	24790220.0
83.055099	3266224.0
100.075302	38575640.0
100.083603	3695164.0
100.087303	1489673.0
101.059402	121819200.0
101.067802	12047670.0
101.071404	3701290.0
118.085899	21226980.0
118.096397	1400923.0
118.101402	686851.625
129.150803	509914.3125
173.497406	916273.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122198
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-AVA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122198
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122198
SCANS=5643
53.013199	112048.203125
53.038399	891787.5
53.041599	198572.09375
55.0177	271066.40625
55.021	55687.46875
55.0508	1410212.0
55.054001	34283780.0
55.0574	7762132.0
55.0592	1268873.0
55.0802	58282.300781
56.045898	1003549.0
56.049198	24850470.0
56.0527	5446744.0
56.0546	904866.375
56.076099	40852.78125
57.033199	934050.375
57.0368	195218.203125
58.0653	45070.019531
59.0453	404748.6875
59.048901	9662380.0
59.0527	1971613.0
59.0546	328145.3125
72.080498	1763810.0
72.085602	287372.3125
73.064499	169536.703125
82.064796	1280643.0
82.070999	190576.296875
83.042801	265532.1875
83.048798	7634310.0
83.055099	1040165.0
83.058098	255263.796875
100.075401	13403040.0
100.083603	1419332.0
100.087402	453620.0
101.059402	40375360.0
101.067802	4238966.0
101.071602	1288200.0
118.085999	6587653.0
118.096603	532159.8125
118.100998	203830.203125
135.950394	28649.179688
173.498093	58510.878906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122200
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-AVA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122200
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122200
SCANS=5644
53.013401	37941.769531
53.0383	439315.09375
53.0415	104707.796875
55.017601	118665.898438
55.050701	677539.875
55.054001	17773650.0
55.057301	3935507.0
55.0592	685588.625
56.045898	465200.09375
56.049198	12422090.0
56.0527	2673851.0
56.054501	478441.90625
57.033199	452063.3125
57.036701	93445.46875
58.065102	50237.730469
58.067902	23531.839844
59.0452	180236.796875
59.048801	4860876.0
59.052601	965500.3125
59.054501	173619.90625
67.679497	19740.609375
72.080399	890302.5
72.085503	144973.0
73.064499	79941.09375
82.064697	683854.3125
82.0709	92767.320312
83.042603	129648.0
83.048798	4139773.0
83.055	540963.8125
83.057999	149907.90625
100.0056	22079.220703
100.075302	6609056.0
100.083504	681299.8125
100.087303	231296.203125
100.917603	21800.359375
101.059303	19711320.0
101.067596	1987845.0
101.071404	664367.125
118.085899	3476346.0
118.096397	285580.6875
118.100899	106347.5
130.848602	19373.689453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122202
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-AVA - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122202
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122202
SCANS=5645
53.0131	35326.449219
53.0383	269398.8125
53.0415	64793.980469
55.017601	74967.390625
55.021	19690.890625
55.050701	396128.09375
55.053902	10128500.0
55.057301	2210108.0
55.059101	370967.3125
56.045799	284318.8125
56.049099	7193936.0
56.052601	1528535.0
56.054501	262314.59375
57.033199	260256.59375
57.036701	52930.410156
57.069801	17003.769531
58.064899	50650.359375
59.0452	110503.203125
59.048801	2783679.0
59.052601	543523.3125
59.054501	99604.601562
72.080399	513491.8125
72.085403	82277.25
73.064499	45877.800781
82.064697	384014.3125
82.0709	54580.261719
83.042603	79251.726562
83.048698	2376785.0
83.055	310821.90625
83.057999	77524.53125
89.038902	10871.839844
100.075203	3620022.0
100.083504	363346.59375
100.087196	127118.101562
101.059196	11348360.0
101.067596	1138076.0
101.071404	365357.8125
118.0858	1996700.0
118.096298	160311.5
118.1008	62547.96875
148.0392	18484.359375
160.466095	11709.419922
176.262894	13029.509766
178.253799	11177.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122204
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-AVA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122204
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122204
SCANS=5646
55.054199	942169.5
56.049599	411741.8125
64.430199	205056.90625
82.065399	274087.09375
83.048798	947182.875
89.349403	190048.0
100.075401	51651448.0
100.083504	5001177.0
100.087303	1718082.0
101.059303	255208896.0
101.067703	24802920.0
101.071404	8364210.0
119.070503	203088.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122206
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-AVA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122206
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122206
SCANS=5647
55.054199	266776.1875
55.057499	50232.5
56.0494	97212.453125
59.049099	63192.429688
59.052502	19363.310547
76.021896	29571.109375
82.065201	57303.191406
83.048798	156510.90625
100.075401	10359990.0
100.083603	1028610.0
100.087402	364234.8125
101.059303	52189260.0
101.067703	5187010.0
101.071503	1730706.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122207
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-AVA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122207
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122207
SCANS=5648
55.0177	8556.019531
55.0541	105850.203125
55.057301	14463.480469
56.049198	49013.558594
59.049099	20438.919922
66.724197	8126.459961
76.0214	24137.070312
82.064697	29857.269531
83.048698	92459.3125
83.054604	12172.509766
100.075302	4885714.0
100.083504	496540.1875
100.087303	174581.5
101.059196	24093190.0
101.067596	2406317.0
101.071297	823344.1875
118.0858	95915.90625
119.070702	10123.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122209
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-AVA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122209
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122209
SCANS=5649
55.054298	509609.09375
56.0494	369321.40625
79.525902	156243.40625
83.048897	936342.8125
99.945503	450978.8125
100.0755	22587110.0
100.203003	194473.40625
100.209297	308864.8125
100.927696	1894247.0
100.933998	191903.59375
101.059502	104865800.0
101.187897	492668.8125
101.196098	1510354.0
123.151199	189670.5
128.255798	158986.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122211
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-AVA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122211
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122211
SCANS=5650
52.054798	183216.90625
53.321899	176774.0
55.054001	446389.0
67.302498	184415.296875
73.672096	195945.90625
83.048798	778254.125
100.075401	22047900.0
101.059402	107284400.0
113.2229	217910.09375
137.334793	186345.40625
173.503998	205262.296875
180.447906	185900.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122213
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-AVA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122213
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122213
SCANS=5651
55.0541	400539.6875
56.049301	280937.40625
82.065201	220951.09375
83.048698	707530.8125
99.944	414092.90625
100.075302	21864780.0
100.210701	284190.8125
100.925797	1653375.0
101.059303	104500304.0
101.1894	395395.09375
101.197701	1069911.0
192.567902	215795.703125
200.608704	230828.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122215
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-AVA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122215
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122215
SCANS=5652
55.054001	479941.1875
56.0494	197403.0
83.048698	858185.125
89.180496	214106.5
99.910797	205224.40625
100.064301	310520.40625
100.075302	19430510.0
101.059303	91655056.0
117.512199	207193.59375
124.648003	206776.5
173.504395	368037.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122216
PEPMASS=118.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-AVA - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122216
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122216
SCANS=5653
50.342999	153166.59375
55.054298	249349.90625
56.0494	178650.703125
72.389397	160781.90625
83.049004	546193.875
96.044601	159716.296875
96.568398	177025.796875
100.075401	14238210.0
101.059502	69523480.0
173.508408	227312.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122218
PEPMASS=146.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=g-Guanidinobutyrate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122218
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122218
SCANS=5654
56.049301	3377731.0
60.055401	29166250.0
60.0592	5595747.0
61.378399	1262783.0
68.049103	4036595.0
69.033096	27803350.0
69.037804	4271516.0
83.059998	4967505.0
86.0597	134851504.0
86.066299	16022180.0
86.069199	4423336.0
87.043701	136972608.0
87.0504	16324590.0
87.053703	4820817.0
104.070198	29662510.0
104.078796	3057492.0
111.054901	16595150.0
128.081497	24578280.0
129.065506	9724332.0
146.092194	261359296.0
146.1064	14090360.0
146.112396	8799191.0
152.689194	1267686.0
173.477997	2685975.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122219
PEPMASS=146.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=g-Guanidinobutyrate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122219
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122219
SCANS=5655
56.049301	4947258.0
60.055401	28659720.0
60.0592	5901882.0
68.0494	3528108.0
69.033203	33913480.0
69.037903	5317655.0
83.060097	7149301.0
86.059799	151758704.0
86.066299	19076710.0
86.069603	5026301.0
87.0438	147531808.0
87.050499	17678690.0
87.053596	5093562.0
102.2136	1500941.0
102.944298	1521304.0
104.070297	31173310.0
104.078903	2806002.0
111.055	16110990.0
124.047302	1492603.0
128.081604	25552950.0
128.093597	3307630.0
129.065704	10992270.0
135.169296	1338560.0
140.141602	1548267.0
146.0923	305783808.0
146.106506	17768110.0
146.112595	9732531.0
173.479095	2502993.0
194.466293	1615284.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122221
PEPMASS=146.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=g-Guanidinobutyrate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122221
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122221
SCANS=5656
56.049301	4777383.0
60.055302	28504450.0
60.0592	5146257.0
68.049599	3419480.0
69.033203	29914180.0
69.037903	4153370.0
69.6549	1488602.0
71.650398	1400236.0
76.433601	1370611.0
83.059998	4381927.0
86.0597	138630096.0
86.066299	16537980.0
87.043701	129494200.0
87.0504	15055530.0
87.053497	4379929.0
104.070198	34118488.0
104.078796	3324770.0
111.054901	14321020.0
128.081497	30248870.0
129.065506	9853438.0
142.934799	1466666.0
146.092194	327343904.0
146.1064	18154850.0
146.112503	10757600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122223
PEPMASS=146.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=g-Guanidinobutyrate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122223
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122223
SCANS=5657
56.049301	4018135.0
56.0522	2338585.0
60.055401	22166390.0
60.0592	4026478.0
68.0495	2586072.0
69.033203	23197880.0
69.037804	4546764.0
71.136299	1633231.0
83.059998	5588929.0
86.0597	108541104.0
86.0662	12757990.0
87.043701	100343104.0
87.0504	12509540.0
90.776604	1604550.0
103.305	1422691.0
104.070198	20893930.0
111.054901	11624830.0
122.267998	1385692.0
128.081497	20018070.0
129.065506	7103742.0
130.136795	1436889.0
146.092194	213739904.0
146.1064	12185230.0
146.112503	7417742.0
152.3853	1735383.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122225
PEPMASS=146.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=g-Guanidinobutyrate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122225
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122225
SCANS=5658
56.0495	2341002.0
60.055401	16345110.0
60.0592	3819290.0
65.386299	1056351.0
69.033096	14214310.0
73.063599	1179416.0
83.060501	2606630.0
86.0597	79623992.0
86.066299	9625919.0
87.043701	76152760.0
87.0504	8723805.0
87.053703	2701633.0
87.188599	1273146.0
104.070198	20025060.0
104.078796	2365063.0
111.055	10578170.0
128.081604	15497960.0
129.065506	5914556.0
146.092194	193591104.0
146.1064	10854750.0
146.112595	6679226.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122227
PEPMASS=146.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=g-Guanidinobutyrate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122227
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122227
SCANS=5659
60.055401	13935410.0
60.0592	2671151.0
69.903297	1146346.0
86.059799	36666260.0
86.066299	4296231.0
87.043701	154657408.0
87.0504	18639390.0
87.053703	5234281.0
87.630203	1121572.0
104.070297	89796816.0
104.079002	8405581.0
105.0541	1248433.0
111.055099	5720537.0
111.064003	1936044.0
128.081604	113474896.0
128.093307	7514384.0
128.098495	3534452.0
129.065598	30816670.0
132.327805	1326812.0
146.092407	3435825.0
204.177704	1120926.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122229
PEPMASS=146.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=g-Guanidinobutyrate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122229
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122229
SCANS=5660
56.194801	1432651.0
60.055302	13745610.0
86.0597	36807400.0
86.066002	4134481.0
87.043701	158418704.0
87.0504	19110010.0
87.053497	4462173.0
103.722298	1600909.0
104.070198	90940888.0
104.078903	9293640.0
110.460297	1235240.0
111.054901	5094940.0
128.081497	109106896.0
128.093201	7270726.0
129.065506	29990990.0
129.077896	2433458.0
129.082306	1451011.0
146.091995	2027614.0
155.161896	1307964.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122230
PEPMASS=146.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=g-Guanidinobutyrate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122230
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122230
SCANS=5661
53.386398	1499334.0
55.180401	1471121.0
60.055401	11181740.0
83.197197	1526759.0
85.834	1736957.0
86.0597	35617500.0
86.066101	4833314.0
87.043701	134765296.0
87.0504	16248170.0
87.053596	4504445.0
87.390099	1617517.0
92.340302	1682396.0
104.070198	82780144.0
104.078796	8246319.0
111.055	6053311.0
128.081497	100073104.0
128.093307	7717130.0
129.065598	25952280.0
138.474594	1511816.0
146.093201	2641187.0
178.016296	1499759.0
184.970505	1920005.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122232
PEPMASS=146.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=g-Guanidinobutyrate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122232
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122232
SCANS=5662
60.055401	6190905.0
61.742901	1220365.0
62.924301	1372482.0
71.267799	1241515.0
71.367897	1227841.0
84.538498	1375012.0
86.0597	18924470.0
86.066101	2058624.0
87.043701	70043456.0
87.0504	8675244.0
104.070198	43624680.0
104.078697	4094856.0
111.055702	2882993.0
128.081497	55307360.0
129.065598	15825090.0
130.261398	1535825.0
189.414398	1548107.0
195.207397	1361057.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122234
PEPMASS=146.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=g-Guanidinobutyrate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122234
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122234
SCANS=5663
53.207001	680268.5
56.9473	687232.3125
60.0555	1442877.0
65.619301	797791.3125
66.765404	757971.875
77.734299	665908.6875
86.059799	5157900.0
87.043701	21920800.0
87.050499	2554632.0
104.070198	13279480.0
111.055099	786810.875
112.246597	716536.3125
128.081497	14541540.0
129.065506	4020860.0
173.226395	709249.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122236
PEPMASS=146.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=g-Guanidinobutyrate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122236
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122236
SCANS=5664
60.055401	20368.060547
62.928699	11184.419922
69.033203	17422.810547
72.080597	4883.600098
74.0205	3314.399902
86.0597	84829.25
87.0438	68008.976562
87.8834	3456.850098
100.111397	4658.419922
101.115196	6926.709961
104.070396	12041.040039
111.055298	5802.859863
128.081696	12686.94043
146.092194	87989.90625
173.507507	8711.589844
180.996307	3288.159912
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122237
PEPMASS=146.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=g-Guanidinobutyrate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122237
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122237
SCANS=5665
60.052502	687457.125
60.055401	11280020.0
64.681999	649395.875
86.059799	23927740.0
87.0439	102246800.0
104.070396	55130800.0
111.055099	2785806.0
128.081696	58199240.0
129.065704	13806170.0
144.196396	468689.3125
146.0923	557786.5
147.6436	473289.0
173.499496	669122.6875
173.514496	747167.8125
191.805695	638722.0
201.213303	467004.40625
201.651306	517960.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122240
PEPMASS=146.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=g-Guanidinobutyrate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122240
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122240
SCANS=5666
60.055401	15449470.0
86.059799	35771040.0
86.937302	1831265.0
87.0438	149448704.0
87.153397	1954531.0
101.447899	773859.3125
102.054802	778987.0
103.931198	1006050.0
104.070396	76607040.0
111.055199	4364348.0
127.891998	1177464.0
128.081696	86827264.0
129.065704	21440830.0
129.075607	1121643.0
140.009094	789707.375
163.737305	793403.3125
164.712006	712220.8125
173.508102	1344503.0
191.602097	871579.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122242
PEPMASS=146.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=g-Guanidinobutyrate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122242
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122242
SCANS=5667
54.9688	959152.8125
55.316502	981630.3125
58.695	1057310.0
60.055302	12760260.0
86.054703	1881454.0
86.0597	28778530.0
86.9384	2992013.0
86.947304	1024853.0
87.0438	128409104.0
87.152397	2113852.0
104.070297	69848648.0
111.054901	3079168.0
122.534897	1270340.0
127.8936	1100775.0
128.081604	71490208.0
129.065506	14676420.0
163.477493	1031999.0
173.510101	1810242.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122244
PEPMASS=146.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=g-Guanidinobutyrate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122244
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122244
SCANS=5668
57.1189	848974.5
60.0555	11554490.0
80.887604	922812.8125
86.054703	1362764.0
86.059799	23271720.0
86.937103	1799174.0
87.0439	98187528.0
87.153397	1007199.0
104.070396	53215432.0
106.469002	878919.1875
111.055702	2261583.0
123.506798	883267.625
127.891602	963808.125
128.081696	54969168.0
129.065704	13746030.0
173.507294	1775559.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122246
PEPMASS=146.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=g-Guanidinobutyrate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122246
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122246
SCANS=5669
54.0793	784709.875
60.055401	4528447.0
68.118599	688192.875
86.059799	10038470.0
86.937599	991249.625
87.0439	41886900.0
87.152298	1125514.0
90.142799	845374.1875
96.265297	718432.6875
104.070396	23395920.0
111.055199	1065298.0
128.081696	24612330.0
129.065598	5709725.0
130.266296	711733.125
130.393295	710534.0
133.298004	689826.625
161.587997	685082.125
173.511993	1382433.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122247
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122247
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122247
SCANS=5670
53.0135	503164.3125
55.054199	374769.8125
57.066299	5986130.0
57.069599	148075600.0
57.0732	30890660.0
57.075001	5351625.0
76.033699	3502164.0
76.039001	95310072.0
76.044403	14000930.0
76.047096	3211775.0
85.0644	73301744.0
85.0709	9218213.0
85.073898	2867337.0
101.603798	330733.5
114.091003	1199285.0
122.158997	309039.6875
142.086197	461528.3125
148.1521	297617.59375
154.316101	302959.1875
160.096603	2370443.0
184.149307	313463.5
188.276901	353187.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122249
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122249
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122249
SCANS=5671
50.087399	755054.3125
53.0023	943973.375
53.013302	1068462.0
56.203499	758165.3125
57.066299	7735913.0
57.069599	189771504.0
57.0732	39717420.0
57.075001	7766101.0
76.0336	4502758.0
76.039001	127175104.0
76.044403	18536700.0
76.047096	4136593.0
85.058098	3189209.0
85.0644	101611904.0
85.0709	12930980.0
85.073898	3552829.0
97.926697	740826.0
114.091301	1546978.0
118.089302	790013.375
152.7827	807200.8125
160.096802	3469734.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122251
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122251
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122251
SCANS=5672
53.002102	1271620.0
56.584	876742.625
57.066299	6844422.0
57.069599	193461104.0
57.0732	40470392.0
57.075001	7647955.0
61.219101	956234.875
61.589001	833803.625
66.545303	896533.5
66.879204	1137335.0
75.065002	1008373.0
76.0336	4389110.0
76.039001	133133504.0
76.044403	19217410.0
76.047096	4812142.0
76.654503	1059495.0
76.947701	926385.6875
85.0644	103603600.0
85.0709	13002720.0
85.073898	3505465.0
104.308502	851259.6875
114.091202	1343259.0
160.096802	2946425.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122253
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122253
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122253
SCANS=5673
57.069698	130536000.0
57.0732	26074070.0
57.0751	5220792.0
76.039001	79884200.0
76.044502	11210400.0
76.047203	3205639.0
85.064499	60375980.0
85.0709	7025757.0
93.696999	951501.125
99.076103	857189.5
114.091698	1418755.0
160.097397	1867890.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122255
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122255
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122255
SCANS=5674
57.069698	88890232.0
57.0732	18284370.0
57.0751	3486846.0
60.737598	678386.125
76.039101	58812912.0
76.044502	8652790.0
85.064499	45096780.0
85.0709	5364702.0
100.717796	733542.125
160.098007	1247419.0
196.326004	815866.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122257
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122257
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122257
SCANS=5675
57.069698	3430341.0
57.073002	635385.875
65.935204	365697.6875
76.0336	9442219.0
76.039001	270065088.0
76.044403	38665020.0
76.047096	9927155.0
85.064499	6042645.0
112.233299	406268.40625
114.091103	1563039.0
121.024902	469387.5
142.085999	28771970.0
142.099899	1733336.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122259
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122259
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122259
SCANS=5676
57.069801	2652119.0
57.072701	978186.375
76.033699	7536812.0
76.039101	214109200.0
76.044502	30758180.0
76.047203	7747743.0
85.0644	5777952.0
92.450798	1022375.0
114.324402	908562.375
128.326797	1408451.0
142.086197	23302330.0
167.342606	933745.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122261
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122261
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122261
SCANS=5677
50.833099	620378.625
57.07	1470432.0
76.033501	2736359.0
76.039101	82617128.0
76.044601	12244980.0
76.047302	2757233.0
85.064697	1726000.0
97.595299	648218.375
103.615898	702460.8125
121.0187	605559.125
142.086197	7290149.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122264
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122264
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122264
SCANS=5678
53.5494	232427.40625
54.9044	252530.0
56.2075	242095.59375
63.102501	210388.09375
76.039001	14835680.0
76.044502	2065247.0
84.688797	267849.1875
85.065002	481970.09375
106.661903	263533.5
142.0858	1613450.0
183.697006	242179.5
187.367996	260267.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122266
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122266
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122266
SCANS=5679
53.013199	24601.439453
55.0541	16735.0
55.654099	8001.589844
56.049198	11813.799805
57.069599	5376449.0
58.028801	10207.089844
59.4566	7948.350098
76.039001	2324217.0
79.980499	8418.280273
85.0644	1196760.0
95.692101	8273.570312
114.090599	9168.969727
121.460999	8064.129883
160.095596	13137.830078
173.498993	15924.269531
173.513596	15681.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122267
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122267
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122267
SCANS=5680
51.5373	7257.680176
53.013199	24449.939453
55.054001	11826.419922
56.048801	8449.490234
57.069599	5379921.0
60.978901	8454.070312
76.039001	2392276.0
85.064499	1238245.0
91.433296	7981.930176
107.902603	8240.660156
160.095596	14185.75
173.498093	14870.919922
173.514694	17047.460938
182.873199	8391.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122270
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122270
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122270
SCANS=5681
51.9599	17970.839844
53.013199	27756.099609
56.767899	17659.380859
57.069599	5880895.0
76.038902	2657977.0
85.0644	1369667.0
148.011093	21794.480469
160.095795	28194.660156
173.501694	40473.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122271
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122271
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122271
SCANS=5682
53.0131	31228.060547
55.054001	9385.240234
57.069599	5607082.0
60.017601	8403.950195
64.049698	9550.580078
66.339401	7640.75
67.114502	7567.22998
71.337799	11091.599609
76.039001	2361707.0
82.065498	7657.810059
85.064499	1201397.0
114.090897	10223.969727
160.097305	14925.830078
165.956299	8391.80957
173.512497	12417.55957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122273
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122273
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122273
SCANS=5683
53.013199	31195.160156
53.106998	7485.069824
56.1012	6928.27002
56.951698	9447.959961
57.069698	5367381.0
57.1875	7387.620117
76.039001	2406355.0
85.064499	1229135.0
105.616798	9345.070312
114.501099	8553.200195
160.095901	18186.580078
172.531403	8554.05957
173.494705	8033.830078
173.509903	16703.400391
202.882996	10365.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122275
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122275
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122275
SCANS=5684
57.069698	102766.898438
60.5924	7679.890137
66.050903	8189.589844
75.855003	10901.969727
75.941299	15720.910156
75.948303	18758.880859
75.953003	108192.101562
75.9618	13758.919922
75.966003	16599.169922
75.970596	13716.700195
76.039001	7520930.0
76.105202	12495.0
76.114197	16671.789062
76.1222	48715.46875
76.127899	63247.78125
76.131798	17442.859375
76.139198	15369.759766
76.223801	17448.300781
85.064499	165128.09375
100.317101	8319.599609
114.090698	42439.699219
123.249001	9017.089844
142.085907	515718.1875
173.508194	22286.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122277
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122277
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122277
SCANS=5685
57.069698	94277.023438
59.7211	10907.44043
75.854897	9097.110352
75.947502	37524.628906
75.953003	196665.203125
76.039001	7567542.0
76.119797	13139.950195
76.127998	206238.90625
85.064499	172232.296875
103.229599	9000.009766
111.9123	8307.25
114.091202	48149.871094
131.508301	8191.439941
141.865295	9022.320312
142.085907	530739.375
173.507294	18439.269531
187.393402	8058.810059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122279
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122279
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122279
SCANS=5686
57.069698	95337.65625
58.114101	10645.469727
75.944	17067.169922
75.948303	20265.060547
75.951202	53188.050781
75.955803	15923.169922
75.9599	35054.480469
76.039001	7247283.0
76.120903	35443.21875
76.124496	37456.960938
76.129303	10947.30957
76.131897	32810.699219
85.064499	162994.296875
114.091103	44223.480469
142.085999	520311.09375
173.513397	16966.699219
190.940399	9054.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122281
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122281
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122281
SCANS=5687
50.547798	7870.049805
57.069698	75591.148438
69.145203	7623.02002
75.951401	57112.710938
76.039001	5787294.0
76.122398	13460.129883
76.129898	59445.261719
85.064499	149711.5
114.090698	31735.599609
124.484497	9097.259766
142.085907	427003.09375
173.5009	15493.219727
183.633896	8325.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122283
PEPMASS=160.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Isovaleroylglycine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122283
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122283
SCANS=5688
57.069801	46043.449219
67.495796	7095.0
75.949203	8815.290039
76.039101	3906825.0
76.219902	9022.429688
85.064499	92435.796875
106.786301	8229.94043
114.091003	15311.240234
142.086105	275533.6875
151.8405	8637.299805
173.503799	21805.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122285
PEPMASS=164.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-cysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122285
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122285
SCANS=5689
55.933998	29304.939453
56.049198	62625.871094
56.052601	18920.169922
56.979198	7703.779785
57.9869	94696.523438
57.990501	19526.259766
58.9911	310234.3125
58.994598	7568351.0
58.998402	1525577.0
59.000301	273798.90625
60.043999	74762.953125
60.047699	13646.030273
60.7425	7855.649902
61.010502	16989.490234
62.989601	28366.630859
70.0289	12168.379883
76.0158	453869.5
76.021103	12387600.0
76.026604	1867914.0
76.029297	441802.3125
77.005302	12722.280273
84.043999	59197.011719
86.982903	61173.179688
86.989403	1923938.0
86.996101	238873.0
86.999298	65074.679688
88.038803	116464.203125
91.955399	12473.820312
100.021103	112159.5
105.0	2505763.0
105.008797	229492.90625
105.012703	81569.59375
118.0317	1572403.0
118.042099	128983.203125
118.0466	49193.710938
119.0159	9667.290039
119.950996	11296.200195
122.026497	16107270.0
122.037498	1234893.0
122.042198	507287.5
130.049606	58042.671875
146.026505	360064.09375
146.040695	22971.699219
147.010696	33462.398438
164.037292	287458.59375
164.053802	14218.290039
171.149094	9478.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122287
PEPMASS=164.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-cysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122287
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122287
SCANS=5690
50.907299	8978.570312
55.9342	23407.880859
56.049301	66404.890625
56.0527	16626.130859
57.987099	92413.359375
57.990601	18111.029297
58.991299	298456.1875
58.994801	7458547.0
58.9986	1533184.0
59.0005	273667.8125
60.044201	75763.4375
60.047901	12364.980469
60.058701	8782.219727
62.990002	18720.669922
70.0289	17112.189453
70.0327	8656.820312
75.013702	9341.410156
76.015999	449644.8125
76.0214	12422230.0
76.026802	1896336.0
76.029503	461490.90625
84.044296	51917.328125
86.983101	65027.851562
86.9897	2031095.0
86.996399	257368.203125
86.999603	68231.367188
88.039101	109758.5
88.046097	16916.580078
91.956001	11504.320312
100.0214	117045.5
100.029297	11507.360352
105.000397	2542806.0
105.009201	240017.5
105.0131	79604.796875
118.032097	1428470.0
118.042503	114817.703125
118.046997	46563.929688
119.0159	9107.040039
119.951797	12994.679688
122.026901	15650140.0
122.038002	1207428.0
122.042702	506993.40625
130.049896	57274.898438
146.026993	367917.6875
147.011002	41580.828125
164.037796	240823.296875
170.096893	12090.209961
173.477005	16843.369141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122289
PEPMASS=164.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-cysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122289
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122289
SCANS=5691
52.272202	7319.759766
55.934101	29048.900391
56.049198	46378.160156
56.630001	8481.320312
57.596699	7802.509766
57.9869	97494.289062
57.990501	22158.390625
58.9911	282162.59375
58.994701	6780353.0
58.998402	1399850.0
59.000401	245727.796875
60.044102	54866.71875
60.047901	11202.709961
62.989899	15763.150391
70.028603	9126.589844
76.0158	421593.8125
76.021202	11439900.0
76.026604	1750898.0
76.029297	419611.0
77.005402	10185.049805
84.043999	50169.96875
86.982903	57923.378906
86.989502	1814894.0
86.996201	230681.296875
86.999397	61180.359375
88.038902	95742.882812
91.955704	16874.109375
100.021202	99841.03125
101.960503	9832.169922
105.000099	2365854.0
105.008904	222954.5
105.012802	81049.4375
118.031799	1289437.0
118.042198	108128.5
118.0467	39335.019531
119.015999	9523.320312
122.026604	14123070.0
122.037598	1106067.0
122.042397	443051.5
130.049606	47601.539062
130.060394	14037.820312
146.026703	280165.8125
147.0112	25057.470703
164.037399	232781.40625
164.053802	14385.30957
170.097702	9027.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122291
PEPMASS=164.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-cysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122291
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122291
SCANS=5692
52.7715	7089.819824
53.568199	8152.910156
55.5728	7665.379883
55.9342	45138.808594
55.9375	15409.349609
56.049198	42989.710938
56.0527	15766.299805
56.194901	7849.470215
57.9869	74454.46875
58.991199	196991.90625
58.994701	5378723.0
58.998501	1072703.0
59.000401	213160.09375
60.044102	42185.320312
62.989899	15152.209961
76.0159	340787.5
76.021202	9444108.0
76.026703	1382121.0
76.029404	334353.09375
77.005302	10709.870117
84.044098	35620.839844
84.9589	8540.509766
86.983002	48737.140625
86.989601	1546783.0
86.9963	182826.59375
86.999397	53844.570312
88.038902	79087.429688
88.045601	14834.580078
90.948097	9407.040039
91.9552	25999.400391
91.961403	8067.779785
98.182602	10043.030273
100.021202	88208.976562
105.000198	1937744.0
105.009003	178476.59375
105.012901	57271.050781
107.951103	12323.330078
118.031898	1093984.0
118.042397	80856.140625
118.046799	39697.328125
118.942497	9690.019531
119.950401	22647.380859
122.026703	11631450.0
122.037804	863760.875
122.042397	372747.0
130.049606	37365.789062
146.026794	245095.0
147.010803	30214.310547
164.037506	198852.5
167.972702	10230.099609
173.476395	18741.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122292
PEPMASS=164.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-cysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122292
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122292
SCANS=5693
53.753899	7848.629883
55.934101	71351.351562
55.9375	14517.360352
56.049301	29071.369141
56.266499	7319.060059
56.9422	11199.410156
57.987	60242.289062
58.991199	157871.0
58.994701	3718944.0
58.998501	738872.8125
59.000401	140215.59375
60.044102	28560.949219
62.990101	11278.860352
70.028801	9302.44043
72.936996	13178.629883
73.944801	8959.679688
74.9524	8040.25
76.0159	218235.796875
76.021202	5978103.0
76.026703	876620.875
76.029404	201730.796875
80.372704	7612.97998
84.044098	27420.849609
84.049103	9384.490234
84.959396	13277.879883
86.983002	32446.910156
86.989601	1059777.0
86.9963	126331.601562
86.999496	34987.398438
88.038902	52375.640625
90.9478	15795.990234
91.9552	32013.599609
91.961601	13306.290039
100.021202	70372.796875
103.955597	9369.099609
105.000198	1281579.0
105.009003	113727.398438
105.012802	41611.179688
118.031799	745702.5
118.042198	56625.960938
119.950203	25184.689453
119.9589	12369.660156
122.026703	7980151.0
122.037697	593818.125
122.042397	245373.59375
130.049698	23561.210938
136.953506	9935.69043
139.911301	8653.280273
146.026794	176384.40625
147.012405	17357.570312
164.037598	131934.5
187.005096	10139.639648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122294
PEPMASS=164.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-cysteine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122294
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122294
SCANS=5694
54.696499	8445.05957
55.018101	13006.0
58.6479	8189.490234
58.9953	76298.648438
60.0448	8261.110352
76.021202	756880.875
76.026703	96114.09375
76.029297	25408.369141
81.779099	8027.040039
86.9897	25032.970703
88.038902	32365.689453
95.909897	7927.77002
99.311996	9618.450195
100.0215	39405.058594
105.000099	94499.789062
118.031799	2291963.0
118.042198	182784.90625
118.0467	75099.953125
119.016197	11103.990234
122.026604	31874100.0
122.037697	2372370.0
122.042297	996160.875
130.049698	141659.296875
130.061401	10827.509766
133.965897	19377.779297
146.026703	11904740.0
146.040894	722739.125
146.046997	365591.09375
147.010803	119090.796875
149.960602	21000.910156
164.037506	386068.6875
164.053802	18197.550781
174.714294	8792.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122296
PEPMASS=164.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-cysteine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122296
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122296
SCANS=5695
57.987598	9020.660156
58.9832	8281.929688
58.9953	92343.828125
73.028603	10212.009766
76.021202	764145.125
76.026703	99310.070312
86.9897	31022.689453
88.039001	36197.289062
89.747498	9030.799805
100.0215	39657.859375
105.000099	107386.0
105.008499	10556.980469
118.031799	2542177.0
118.042198	193998.5
118.0467	90279.15625
119.016602	11849.769531
121.634499	11241.089844
122.026604	33388220.0
122.037598	2435406.0
122.042198	1079322.0
122.421402	11163.820312
130.0495	149667.09375
133.966202	11591.230469
146.026703	12270680.0
146.040894	724081.3125
146.046906	388065.3125
147.010696	135893.703125
149.960602	15547.639648
161.175705	8627.299805
164.037399	768538.125
164.054092	36779.488281
173.496994	11499.049805
174.595505	9900.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122298
PEPMASS=164.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-cysteine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122298
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122298
SCANS=5696
58.995399	73209.351562
76.021301	647163.375
76.026802	82712.203125
76.029297	24423.5
86.989799	30521.349609
86.995499	10191.730469
88.038902	23827.640625
100.021599	31883.119141
105.000099	85778.773438
118.031898	2163861.0
118.042297	167813.796875
118.046799	75529.257812
119.016098	9784.379883
121.634598	24962.240234
122.026703	29741850.0
122.037697	2190604.0
122.042397	962046.375
122.421303	17215.650391
130.049805	140510.0
131.949905	10321.469727
133.966202	12820.480469
146.026794	11155850.0
146.041	671663.375
146.046997	353654.6875
147.010803	133103.90625
149.960693	22504.050781
164.037506	233480.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122300
PEPMASS=164.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-cysteine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122300
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122300
SCANS=5697
50.5933	9560.290039
57.024399	7727.560059
58.995399	37449.800781
59.0881	8612.75
61.043499	7898.52002
76.021202	307233.3125
76.026703	35466.558594
86.989799	9175.580078
88.039597	15223.55957
91.955704	17358.650391
100.022102	9920.400391
103.955498	19010.199219
105.000198	49729.839844
105.971298	9201.030273
117.970703	18257.919922
118.031799	1001972.0
118.042198	76556.023438
118.0467	30679.890625
119.950798	8695.959961
122.026604	16285020.0
122.037598	1171897.0
122.042198	500264.8125
130.049698	79620.140625
131.950195	22609.240234
133.9655	29041.939453
136.953506	13324.299805
142.464706	9141.589844
146.026703	6517339.0
146.040894	370669.09375
146.046799	199712.5
147.010696	60497.761719
149.960602	51040.378906
167.972305	15762.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122302
PEPMASS=164.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-cysteine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122302
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122302
SCANS=5698
58.995499	10574.290039
60.125401	8639.410156
61.962101	8986.230469
73.385201	7750.379883
76.021301	59282.410156
81.7938	8294.589844
90.947502	10749.980469
91.9552	24743.160156
103.9552	25579.359375
105.971001	26235.060547
117.970802	29849.619141
118.031799	202373.703125
118.041801	13054.730469
118.942497	25920.419922
119.950203	35098.160156
122.026703	3574575.0
122.037697	256009.0
122.042198	121569.398438
130.049805	12670.669922
131.950104	45225.011719
133.965805	84049.796875
136.494995	8818.639648
136.952805	32401.189453
146.026703	1529788.0
146.041	87432.28125
146.046906	48491.191406
149.9608	105767.398438
163.976807	14725.219727
167.971298	43639.960938
173.498398	16610.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122303
PEPMASS=164.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-cysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122303
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122303
SCANS=5699
56.0494	3673.429932
56.528099	3330.830078
57.589401	3655.550049
57.987	3976.790039
58.994801	378422.6875
64.165001	3665.02002
76.021301	576377.8125
84.0439	4564.399902
86.984398	4092.25
86.989601	66029.898438
88.038902	4638.209961
100.021797	6696.439941
104.992996	6598.009766
105.000198	102592.703125
118.023499	4536.930176
118.031799	34752.398438
122.026703	438125.40625
144.385696	3686.159912
146.026505	4724.009766
148.7202	3952.939941
155.005997	4524.459961
155.273804	3938.820068
173.5047	4261.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122305
PEPMASS=164.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-cysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122305
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122305
SCANS=5700
56.423302	3438.179932
57.987	6746.660156
58.994801	327909.6875
76.021301	494753.1875
86.9897	57699.878906
92.592903	3897.340088
100.0214	8445.099609
100.253304	3310.409912
105.000298	75171.789062
118.031799	31702.080078
120.920799	3478.159912
122.026802	324001.09375
146.026901	4224.259766
164.142197	3695.889893
173.504898	4230.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122307
PEPMASS=164.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-cysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122307
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122307
SCANS=5701
56.049301	3565.189941
57.987099	4565.569824
58.994701	390812.6875
60.374802	3607.969971
66.861702	3300.949951
76.021301	587477.625
76.111801	3209.969971
82.310402	3631.51001
84.579803	3352.52002
84.609596	3699.449951
86.9897	71250.578125
100.0215	7278.240234
104.992798	5886.299805
105.000298	97988.53125
118.031799	26423.089844
122.026703	392074.3125
143.869797	4030.530029
146.026596	5815.149902
148.705597	4013.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122309
PEPMASS=164.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-cysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122309
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122309
SCANS=5702
54.225201	3478.189941
54.890701	3411.090088
57.987202	5035.379883
58.9949	275401.1875
71.507797	3678.949951
73.439598	3440.929932
76.0214	415662.6875
77.613503	3734.02002
86.9897	48092.511719
88.285004	3990.100098
100.021004	7704.680176
105.000397	75541.65625
118.031998	22996.679688
122.026901	305059.3125
164.037399	5246.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122311
PEPMASS=164.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-cysteine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122311
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122311
SCANS=5703
52.663799	3358.179932
57.987099	4974.240234
58.994801	312961.40625
60.448399	3531.100098
76.021301	476066.09375
86.9851	3542.090088
86.9897	47425.269531
88.039001	3971.790039
100.0215	7176.72998
104.992996	4205.709961
105.000298	78755.90625
118.031898	22279.900391
119.603104	3527.669922
122.026802	325480.40625
131.584595	3153.280029
135.986496	4107.279785
146.027496	4033.23999
147.010193	3905.600098
148.7258	3615.360107
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122312
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122312
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122312
SCANS=5704
51.023102	2735117.0
53.002201	1984858.0
53.038399	4323115.0
53.041199	2626662.0
53.579102	1197604.0
55.054199	2212611.0
58.707401	1365114.0
63.0229	3093209.0
63.026199	1346678.0
65.0383	74608808.0
65.042702	13232900.0
67.041496	4929386.0
67.045403	2482621.0
67.054298	2013776.0
67.381699	1346557.0
68.049599	1394857.0
71.5634	1361515.0
77.038399	5704200.0
77.043098	2404421.0
79.017502	4356927.0
80.049202	6030982.0
80.054802	2008510.0
82.064903	8448162.0
83.049004	1446072.0
92.049202	42623592.0
92.056396	4569579.0
93.033203	3448631.0
95.049202	3110415.0
96.044098	8847239.0
104.049202	7465116.0
108.044601	1914896.0
109.052002	7264161.0
110.059799	22455990.0
110.068901	1600678.0
112.039703	2470911.0
112.339699	1354567.0
115.829399	1314337.0
120.044197	34804600.0
120.054604	2792535.0
121.028801	2652942.0
122.023399	13338850.0
122.060204	1830193.0
130.029495	2640552.0
130.039795	1461608.0
136.575897	1484079.0
138.054794	36998920.0
148.0392	506514304.0
148.053604	30601430.0
148.059906	15050850.0
154.050003	3133570.0
166.049896	619443072.0
166.066803	30968170.0
166.074203	20365210.0
170.989502	1489658.0
180.066406	3018305.0
184.060394	180131600.0
184.080597	7905434.0
184.088898	5244592.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122314
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122314
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122314
SCANS=5705
51.023102	4215960.0
53.0023	2114621.0
53.038399	6563127.0
53.040901	2195175.0
54.9856	1804877.0
55.054199	2734666.0
63.023102	2618400.0
64.040497	1798828.0
65.0383	89020544.0
65.042702	14457750.0
67.017601	2180105.0
67.041702	3763303.0
67.054001	2762679.0
70.478897	2111736.0
75.023003	4802226.0
77.0382	6175795.0
79.017799	5098029.0
80.049202	5639409.0
82.064796	11343200.0
88.649101	2042630.0
92.049103	53443208.0
92.056198	4475517.0
92.059898	2708096.0
93.033096	4997941.0
94.0653	3229735.0
95.0495	1852824.0
96.043999	9054233.0
104.049103	9029565.0
105.044998	1856104.0
108.044899	2256290.0
109.052002	7493689.0
110.0597	28278680.0
110.068901	2754626.0
112.0401	2117907.0
120.044098	48720048.0
121.028397	2351573.0
122.0233	16556900.0
122.060097	2498200.0
130.028305	5980960.0
136.040298	2957031.0
136.973694	1884260.0
138.054703	53647472.0
148.039093	782786176.0
148.053497	44211180.0
148.059799	24620530.0
154.050903	2346191.0
166.049805	775099072.0
166.066803	36864592.0
166.074097	23538870.0
173.496399	4187602.0
180.065903	7059834.0
183.669693	2078794.0
184.060394	222694096.0
184.080597	8478859.0
200.277802	1960436.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122316
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122316
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122316
SCANS=5706
51.022999	2428388.0
51.304501	1473351.0
53.038399	5114327.0
55.054199	2060521.0
60.863899	1640082.0
63.022999	2677376.0
65.0383	70040896.0
65.042702	13217830.0
67.041496	3948609.0
67.054199	2565275.0
75.023003	3029924.0
77.038498	4637199.0
79.018204	3369139.0
80.0495	4744843.0
82.064697	7091671.0
92.049202	45828528.0
92.056396	5161788.0
93.033401	3198296.0
96.043999	8121934.0
104.049103	7793395.0
105.032997	2071574.0
109.051903	6605424.0
110.059799	26229510.0
112.039703	3365088.0
120.044098	41368008.0
120.054604	3127523.0
121.0289	2056645.0
122.023201	13686770.0
122.060204	2078635.0
130.028702	4700208.0
136.040298	3279455.0
138.054794	48233380.0
148.039093	630843008.0
148.053497	38309528.0
148.059906	20656720.0
166.049805	544474368.0
166.066803	27133930.0
166.074203	17995450.0
173.496399	3224270.0
177.423096	1730425.0
180.065506	2181909.0
184.060394	143494704.0
184.080597	5809320.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122318
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122318
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122318
SCANS=5707
51.022999	3046744.0
52.569698	2303814.0
53.038601	3788794.0
55.054298	2440393.0
63.0228	4260962.0
65.0383	61549488.0
65.042702	9601451.0
67.041496	4262005.0
67.045303	2166228.0
67.053902	2434615.0
75.023003	2517286.0
77.038597	4586187.0
77.042801	2176873.0
78.033699	1892266.0
79.017998	4304891.0
80.0495	4424012.0
82.064796	7763976.0
92.049202	33818300.0
92.056297	3156833.0
93.033302	3200072.0
95.566399	2386894.0
96.044296	5536021.0
104.049202	8563674.0
104.056801	3239559.0
109.052399	4833821.0
110.059799	18568050.0
112.039398	2590452.0
120.044098	33760552.0
121.028603	2306988.0
122.0233	11368900.0
136.039902	2538152.0
138.054703	41359152.0
148.039093	541299072.0
148.053497	32249860.0
148.059799	15524930.0
166.049805	619193728.0
166.066895	32114350.0
166.074097	16866100.0
180.065903	3610681.0
184.060394	176626000.0
184.080505	7375380.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122319
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122319
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122319
SCANS=5708
50.2472	1717594.0
53.0023	2855833.0
53.038502	3907663.0
63.023102	2710839.0
65.0383	55995400.0
65.042702	9855276.0
67.041603	3771030.0
67.0541	1688493.0
77.0383	3816473.0
79.017998	3016327.0
80.0495	4024317.0
82.064796	8914115.0
92.049103	30874430.0
92.056099	3859907.0
93.0336	1672460.0
96.0438	5006955.0
98.974098	1549783.0
104.049103	7253316.0
105.044403	1615131.0
108.044899	2707100.0
109.052002	5120337.0
109.059502	1733122.0
110.059601	17671760.0
120.044098	28755000.0
122.023201	10810840.0
130.029205	3075796.0
136.039307	2815484.0
138.054596	31086530.0
148.039001	403626208.0
148.053406	23044250.0
148.059692	13495170.0
154.050797	1700387.0
154.867599	1560905.0
166.049698	411859584.0
166.066605	20234930.0
166.074097	13823570.0
184.060196	119144896.0
184.080399	5061273.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122321
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122321
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122321
SCANS=5709
75.926804	129459.203125
148.039597	1529581.0
165.044495	319921.40625
165.748505	243225.203125
166.049896	636586624.0
166.066895	30106010.0
166.074203	20840440.0
184.060501	4282483.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122323
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122323
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122323
SCANS=5710
77.301399	1182482.0
96.193001	1203084.0
100.347298	1290905.0
121.707703	1055089.0
148.039703	2195695.0
166.049896	1463736960.0
166.066803	72352888.0
166.074203	46651020.0
184.061401	2258583.0
199.402298	1095336.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122325
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122325
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122325
SCANS=5711
56.2164	2367152.0
77.414299	1860595.0
90.2005	2166255.0
98.847801	2309413.0
104.199997	2199345.0
148.039505	3003038.0
161.996094	2090173.0
166.049698	1546955008.0
166.066605	77655688.0
166.074097	49071540.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122326
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122326
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122326
SCANS=5712
57.3302	1774606.0
73.2416	1760218.0
85.360497	2164566.0
88.2724	2318443.0
113.143204	2222384.0
137.125595	2293443.0
148.039902	2385366.0
156.279694	2138252.0
166.049805	666652928.0
166.066803	31569060.0
166.074097	21404900.0
176.899094	1926515.0
178.178604	2436263.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122328
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122328
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122328
SCANS=5713
59.090401	823900.3125
65.218102	798621.6875
92.978104	868425.8125
134.923004	856985.1875
166.049805	245424192.0
166.066696	11969070.0
166.074097	7611543.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122330
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122330
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122330
SCANS=5714
51.022598	1604897.0
53.001999	991070.0
53.038399	1407500.0
55.400299	771603.5
63.022701	2198170.0
63.321098	744653.0
65.0382	42590940.0
67.017403	759881.3125
67.041199	2201313.0
67.0532	807970.125
75.022797	809385.125
77.0383	3139068.0
79.017403	2644456.0
80.049004	3384498.0
82.064697	4710972.0
82.744698	872286.375
84.552696	936429.0
92.049103	22356010.0
93.033096	2104329.0
94.028503	988578.875
96.043999	3817185.0
104.049202	3053068.0
105.460197	877361.125
108.044899	985523.0
109.051804	2646524.0
110.0597	8862646.0
112.038597	984198.6875
120.043999	15260320.0
122.0233	7490920.0
130.028793	982588.125
135.036896	765248.5
136.039001	990363.3125
138.054596	15447230.0
147.626297	980585.875
148.039001	192828896.0
166.049698	152739104.0
168.869095	781199.625
173.503799	1913043.0
184.060104	19247410.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122332
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122332
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122332
SCANS=5715
51.0229	1663159.0
53.002102	1038619.0
53.038399	3114637.0
55.054199	1165708.0
63.0228	1166767.0
65.038399	38258992.0
67.041397	2855920.0
77.038399	2481152.0
79.017601	2654312.0
80.049301	2977569.0
82.064796	4887061.0
90.093803	654207.5
92.049202	20412570.0
93.033203	1524489.0
95.049202	883475.0
96.044197	3376772.0
104.049202	4408946.0
105.032997	743626.625
108.043701	796994.375
109.051903	3239982.0
109.0597	741568.6875
110.0597	10132360.0
120.0354	1210540.0
120.044098	14710710.0
122.023499	5545284.0
122.060097	853556.875
127.606697	665201.375
130.028702	1790358.0
136.039001	940186.625
138.043503	1374484.0
138.054703	18470540.0
148.039093	210261408.0
154.049606	916098.8125
166.049805	171052496.0
173.510498	1519015.0
177.089905	721904.375
184.060303	24512120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122333
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122333
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122333
SCANS=5716
51.0228	1082381.0
53.001701	1081234.0
53.0383	2569711.0
55.053902	1562658.0
63.0229	1930606.0
65.0382	40934712.0
67.041199	3015211.0
73.139397	898185.0
77.0382	2843912.0
79.017502	2310183.0
80.048897	2333528.0
82.064697	3827035.0
85.479301	877578.8125
92.049004	19565350.0
93.032898	1387651.0
96.043701	2510950.0
104.048897	4176389.0
108.044098	1041732.0
109.051697	3055750.0
110.059502	8834633.0
120.0439	14061700.0
121.028297	1478070.0
122.023102	4755127.0
130.028397	1601041.0
133.9216	922930.3125
136.038498	907796.125
138.054504	13952500.0
148.038895	199829696.0
157.251404	850301.125
163.745804	827706.375
166.049606	162653408.0
173.508606	2024677.0
184.060104	25061980.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122335
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122335
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122335
SCANS=5717
51.022701	1870086.0
53.0383	2616505.0
55.054001	1498837.0
57.536701	674626.625
61.525398	799287.125
61.694199	670384.5
63.022701	1192620.0
65.0382	38377380.0
67.041199	2150946.0
68.049004	894542.625
75.022598	933848.875
77.038101	3033718.0
79.017502	2430263.0
80.048897	2841249.0
82.064598	4923443.0
92.049004	21106150.0
93.033203	1052708.0
95.0485	1192216.0
96.043701	3516752.0
104.049103	3857405.0
105.044098	826924.1875
108.0439	850971.625
109.051804	2755108.0
110.059601	9827044.0
120.043999	15138660.0
121.028603	1036556.0
122.023201	5540517.0
123.1129	735099.3125
130.028595	1647933.0
136.039093	1177008.0
138.054596	15787570.0
148.038895	205184304.0
166.049606	148977600.0
173.501297	1559972.0
184.060196	20721390.0
184.374893	783188.1875
194.889297	869165.125
207.672195	811019.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122337
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122337
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122337
SCANS=5718
51.0228	1245015.0
53.0383	2723621.0
55.054001	1218904.0
63.022701	2055261.0
65.0382	43401272.0
66.653	715990.125
67.017601	1222746.0
67.041298	2457298.0
68.049301	811357.375
70.3629	715179.625
70.867699	811715.8125
72.768898	675648.1875
75.022598	1075592.0
77.0382	2867953.0
79.017502	3225275.0
80.049004	2267265.0
82.064796	4578033.0
92.049103	20423770.0
93.033302	1639053.0
95.048897	762420.8125
96.043999	3843904.0
96.050301	846949.1875
104.049301	3981322.0
108.044296	797561.5
109.052002	2381018.0
110.059799	9107449.0
120.044098	14313460.0
121.0289	1116887.0
122.023399	5717844.0
122.059601	790239.875
130.028503	2241687.0
136.0383	821207.8125
138.054703	16209480.0
138.066895	1110749.0
142.435196	715431.125
148.039093	179831696.0
166.049805	141856704.0
173.506607	1720526.0
184.060394	21210320.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122339
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122339
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122339
SCANS=5719
65.752296	555967.0
82.7771	625701.6875
130.106796	672712.375
166.049896	306244800.0
173.507706	1529334.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122340
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122340
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122340
SCANS=5720
77.974503	569246.875
93.073303	698167.875
140.426102	674316.625
166.049606	348022016.0
173.503799	1105076.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122342
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122342
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122342
SCANS=5721
66.529297	569883.8125
72.482803	542872.6875
98.207397	488325.40625
119.257004	552670.625
165.771194	3662041.0
166.049698	266210704.0
166.320694	2096687.0
166.337296	1999536.0
173.504196	947420.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122344
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122344
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122344
SCANS=5722
52.411301	448135.0
53.208401	396043.09375
79.345497	513704.1875
86.408699	496320.3125
111.996696	521981.8125
147.747406	480593.3125
158.3582	445262.0
165.774399	3375501.0
166.049698	202644000.0
166.317505	897918.8125
166.334793	3146988.0
173.513397	1066424.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122345
PEPMASS=184.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=NS1800000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122345
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122345
SCANS=5723
59.548199	327880.90625
64.7901	346359.8125
74.529602	313546.5
87.678299	364844.0
109.3927	393260.09375
159.532196	334356.8125
166.049606	188964400.0
173.5103	666498.125
183.500305	365865.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122347
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122347
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122347
SCANS=5724
55.054001	6570472.0
55.0574	1247436.0
56.0495	826361.1875
58.061401	2675367.0
58.064899	71786360.0
58.0686	14466790.0
58.070499	2919477.0
58.688702	506805.1875
60.044201	8175655.0
60.0481	1586382.0
63.529999	588839.875
70.064903	7165491.0
72.044098	28281580.0
72.049103	4244254.0
72.080498	62980632.0
72.085503	9683022.0
75.0914	1953968.0
75.095901	900900.0
84.074303	2712661.0
84.080498	83692336.0
84.0868	10675910.0
84.089798	2845182.0
93.858704	562427.5
98.096497	623815.875
100.075401	4257061.0
112.111801	59522528.0
112.121498	5115703.0
112.125801	2088389.0
114.091003	145843808.0
114.100899	12158480.0
114.1054	4877151.0
117.102501	693277.375
125.107803	592566.3125
129.138397	3245644.0
130.122604	1609252.0
131.117599	21107760.0
143.117706	7704265.0
170.165298	4418533.0
171.1492	167520000.0
171.167007	7782459.0
171.1745	5129115.0
188.175705	351617984.0
188.196304	14561800.0
188.204895	10301580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122349
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122349
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122349
SCANS=5725
55.054001	10423960.0
55.669201	1525930.0
58.064899	96654064.0
58.0686	19353010.0
60.044201	10398980.0
70.064796	8379240.0
70.069397	3373960.0
72.044098	39795100.0
72.049202	6430891.0
72.080498	80836672.0
72.085503	11437750.0
75.092003	2568290.0
84.080498	118084000.0
84.0868	15330940.0
94.817299	1652077.0
99.091202	1852941.0
100.075104	5530141.0
112.111801	81654944.0
112.1213	6100106.0
114.091003	177560400.0
114.100998	13882470.0
114.105301	5356609.0
129.139206	3643466.0
130.122696	3126817.0
131.117599	24663530.0
143.117706	9222480.0
170.1651	5469751.0
171.149094	200195392.0
171.166901	9582096.0
188.175705	410512992.0
188.196304	16049750.0
188.204895	11780750.0
199.655396	1870952.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122351
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122351
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122351
SCANS=5726
55.0541	5954506.0
58.064899	50266512.0
58.0686	10462150.0
60.044201	7356982.0
67.199898	1961033.0
68.753197	1988950.0
70.065102	5065547.0
72.044098	18295320.0
72.049004	4794088.0
72.080498	49146328.0
72.085602	7240919.0
84.080498	75500080.0
84.086899	9871580.0
100.076103	3038051.0
106.7621	1866250.0
112.111801	44516600.0
112.121399	4153564.0
114.091103	104699400.0
114.100899	8096351.0
127.676003	1923549.0
129.139297	2547643.0
131.117599	16397250.0
143.117996	5113514.0
170.164597	3907050.0
171.1492	139077200.0
171.166595	5757743.0
188.175797	297601792.0
188.196396	12693590.0
188.205307	9280612.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122352
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122352
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122352
SCANS=5727
55.0541	3708616.0
58.064899	36276200.0
58.0686	6991837.0
60.044201	3719721.0
60.047401	1933967.0
66.842499	1240537.0
70.065102	3460755.0
72.044098	13515740.0
72.049103	2899141.0
72.080498	29979430.0
72.085503	4782099.0
84.080498	42409592.0
84.0868	6039649.0
100.076103	2466091.0
101.862701	1145678.0
112.111801	32845720.0
112.121201	2912960.0
114.091103	66336048.0
114.100998	5100407.0
129.138901	1839375.0
131.117706	7789636.0
143.117493	4754400.0
163.319504	1241349.0
170.165207	2438935.0
171.1492	78734400.0
171.166595	3480934.0
188.175797	170255600.0
188.196198	7738917.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122354
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122354
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122354
SCANS=5728
55.0541	1666992.0
55.0569	847227.8125
58.064899	13310150.0
58.0686	2493773.0
60.044201	2317904.0
70.065201	1441275.0
72.044098	4203406.0
72.080498	12088050.0
72.085503	1721352.0
72.217796	718168.625
84.080498	18323620.0
84.0867	2205360.0
100.0756	920917.625
112.111801	11279800.0
112.1213	1019078.0
114.091003	24152890.0
119.936996	650101.875
131.117798	2485471.0
143.118805	936328.0
170.166794	631656.375
171.1492	28182700.0
171.166794	1504461.0
175.443207	583151.875
188.175705	60714728.0
188.195602	2459799.0
190.494507	752846.6875
201.917999	674695.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122356
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122356
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122356
SCANS=5729
58.0648	4505774.0
58.068401	1008461.0
59.857201	533987.375
70.065804	1547086.0
72.044502	638020.8125
72.080399	12478510.0
72.085503	1953313.0
75.091301	1679237.0
84.080902	1058357.0
99.091202	2302679.0
100.075302	31760080.0
100.083397	2937508.0
112.111702	12582740.0
114.090897	116338496.0
114.1008	9454901.0
114.105301	3636972.0
117.101799	6615266.0
125.417397	489683.09375
128.263199	471825.40625
129.138199	5242713.0
130.122498	1322908.0
131.117493	99350872.0
131.1297	6462284.0
131.134903	3067404.0
134.591995	491538.8125
139.427597	505237.59375
143.117599	7099199.0
146.165298	1347763.0
170.164993	50799980.0
170.182693	2462246.0
170.190399	1556252.0
171.149002	835606272.0
171.166794	39091720.0
171.174393	25890550.0
188.175598	29347950.0
188.195602	1347504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122358
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122358
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122358
SCANS=5730
58.065102	2349117.0
72.080704	6345350.0
72.0849	3146439.0
95.533203	2240388.0
100.075401	20375640.0
112.111702	5037891.0
114.091103	60954360.0
117.1017	3265282.0
129.138596	2520995.0
131.117706	53846200.0
136.073303	2228648.0
143.117905	3771072.0
170.165298	28152780.0
171.1492	448964512.0
171.167007	22022690.0
171.174698	13463500.0
188.175903	2812051.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122360
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122360
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122360
SCANS=5731
53.655899	937693.625
59.512299	1023514.0
79.299004	908824.375
98.376801	1044579.0
100.075203	3907283.0
108.798897	1075131.0
114.091003	12772510.0
117.102097	1357223.0
131.117599	12031440.0
140.414597	1269669.0
143.118301	1703434.0
170.164795	7613090.0
171.149002	101850304.0
171.166504	5444458.0
171.175201	4142690.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122362
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122362
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122362
SCANS=5732
51.2551	878704.375
55.0541	8051679.0
58.064899	83277056.0
60.044201	6238038.0
63.044102	805893.125
70.064796	6234980.0
72.0401	1186932.0
72.044098	11897340.0
72.080498	66580072.0
75.091499	2136598.0
84.080498	77056072.0
88.711502	951728.375
100.075401	3944096.0
101.949097	775718.375
112.111801	49922980.0
114.091003	124695296.0
117.079597	911217.3125
117.101402	984697.6875
129.138306	2834468.0
130.121796	1530422.0
131.117706	20028120.0
143.117706	6479019.0
170.165298	3305851.0
171.149002	117829696.0
173.507507	2091129.0
188.175598	134973296.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122363
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122363
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122363
SCANS=5733
55.0541	8948050.0
58.064999	85415664.0
60.0443	6306909.0
62.4048	1365652.0
64.461601	1429570.0
70.064903	7803127.0
72.044197	12736110.0
72.080597	69793600.0
74.240601	1595706.0
84.080597	91173312.0
93.174599	1476527.0
99.091698	1715369.0
100.0756	4902705.0
112.112	51206872.0
112.5186	1325362.0
114.091202	132055696.0
129.138901	3000003.0
130.122498	2128525.0
131.117905	19075600.0
143.117493	5570629.0
170.164703	1967934.0
171.149307	133455904.0
173.506195	3956561.0
188.175903	135621504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122366
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122366
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122366
SCANS=5734
55.0541	9242000.0
58.064999	90655824.0
59.3801	1761583.0
60.044201	8743854.0
60.047501	2242303.0
70.064903	7387993.0
70.361	1335416.0
72.044197	12333700.0
72.080597	68880656.0
75.091797	3669621.0
84.080597	91246224.0
100.075798	2749130.0
112.1119	55920220.0
112.121002	3512601.0
114.091202	132155696.0
116.9394	1984905.0
129.138794	3145852.0
130.122101	2354510.0
131.117798	17775650.0
143.117798	6182732.0
170.164993	4805908.0
171.149307	110795800.0
173.508408	2860071.0
188.175797	129041904.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122367
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122367
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122367
SCANS=5735
55.054001	5396226.0
58.064899	72522768.0
60.044102	6456002.0
66.657799	1297510.0
67.131798	1148333.0
70.064903	5064206.0
72.044098	12442660.0
72.080498	52607072.0
75.091499	1408973.0
84.080498	73435296.0
85.649597	1640824.0
97.232002	1430402.0
100.075302	3198810.0
112.103699	2105041.0
112.111801	43838528.0
114.091003	102139504.0
121.473602	1447651.0
131.117798	9381700.0
143.117706	3982464.0
171.149002	73420840.0
172.296997	1371353.0
173.508896	3162597.0
188.175598	84022640.0
191.019394	1432905.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122369
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122369
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122369
SCANS=5736
50.750401	1243541.0
55.0541	5406181.0
58.064999	49883080.0
60.044201	4006114.0
70.065002	3939605.0
72.044197	9172063.0
72.080498	41000180.0
74.419502	1323957.0
75.091599	2077330.0
84.080498	49593880.0
100.0755	3540910.0
110.708397	1329325.0
112.103897	1970632.0
112.111801	32566470.0
114.091103	75399360.0
129.138596	1448510.0
131.117798	11282120.0
143.117996	2945170.0
170.165405	1778324.0
171.1492	70743664.0
173.507706	3886702.0
188.175705	85177432.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122371
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122371
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122371
SCANS=5737
58.065102	2418702.0
70.065804	389365.6875
71.608704	119155.5
72.044403	543127.875
72.080704	6286027.0
72.085403	299977.40625
72.161903	165719.203125
75.091698	831549.3125
84.0811	336675.1875
99.091499	843271.0
99.945999	292191.5
100.0756	13908700.0
100.208504	292219.09375
112.112	5492612.0
112.121002	314908.09375
112.270203	140417.5
113.934097	1108331.0
114.091202	50045060.0
114.243896	382250.3125
114.253899	817115.375
117.102097	2771987.0
129.138504	2174055.0
130.122299	466122.59375
130.924301	683943.5
131.117798	37385000.0
131.306595	296380.09375
131.318298	558688.375
137.462097	154637.09375
143.117706	2120831.0
146.165405	554549.125
154.747498	159969.203125
169.877808	255330.796875
170.165207	14981650.0
170.459595	206965.296875
170.528107	236330.90625
170.804398	179140.0
170.832504	530871.1875
170.860306	4441279.0
170.877701	441217.0
170.897507	411984.90625
171.149094	245690208.0
171.361298	211244.296875
171.3936	176817.5
171.412094	574910.375
171.429199	1464151.0
171.447906	3119738.0
171.461899	544755.125
171.477295	267380.8125
171.757904	232180.09375
171.773895	319591.8125
173.497498	183659.703125
173.512894	291563.90625
187.843201	425660.1875
188.175705	28496410.0
188.519196	267653.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122373
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122373
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122373
SCANS=5738
57.3298	848427.1875
58.0648	4360896.0
66.985001	885262.6875
72.044296	1239435.0
72.080399	12216960.0
75.091202	2477592.0
99.0914	1520785.0
100.075302	26871020.0
103.669998	985148.375
112.111702	8507327.0
114.090897	93894912.0
117.101799	7645171.0
129.138107	3048799.0
131.117599	68882544.0
143.117798	3562675.0
146.165298	1302679.0
170.1651	34688792.0
171.149002	491777216.0
173.511795	1802928.0
178.933594	867122.375
188.176102	2125402.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122375
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122375
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122375
SCANS=5739
51.201599	982008.5
58.0648	4401533.0
72.080399	10657790.0
75.091301	1735423.0
99.091301	2157875.0
100.075203	24381550.0
111.591599	1040939.0
112.111603	7729632.0
114.090897	80368832.0
117.101997	4210793.0
129.138397	3188079.0
131.117493	66029912.0
143.117706	2850069.0
164.818405	1301245.0
170.164902	31396240.0
171.148895	464002816.0
173.509705	2865647.0
188.175293	2019857.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122377
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122377
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122377
SCANS=5740
55.104698	1419309.0
56.557301	1238549.0
58.064899	3891778.0
64.667603	1232670.0
65.505203	1163200.0
67.526802	1202121.0
72.080498	7521314.0
75.705002	1252330.0
100.075401	16193930.0
112.111801	4790094.0
114.091003	52820008.0
117.101997	3615705.0
131.117706	45622912.0
143.117905	3051685.0
170.165207	19805280.0
170.856796	3539011.0
171.149094	293411808.0
171.450195	3284711.0
173.502899	2917670.0
173.518097	1499443.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122379
PEPMASS=188.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N8-Acetylspermidine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCCNCCCN)/O
INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122379
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122379
SCANS=5741
58.064999	1296608.0
69.629997	838854.625
72.080704	4647611.0
76.284897	815029.6875
99.091698	903030.6875
100.0756	9112194.0
112.112	2720638.0
114.091202	28487850.0
117.102097	2258556.0
129.138504	1562094.0
131.117798	23190820.0
138.667297	778312.6875
143.117706	1182336.0
170.165298	10694740.0
171.1492	158437904.0
173.511795	1654782.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122381
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122381
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122381
SCANS=5742
51.048302	4743775.0
51.416698	4485865.0
55.054199	11308160.0
56.049301	111437696.0
56.052799	22998340.0
67.054298	11294610.0
68.551697	4418412.0
70.0653	8655169.0
82.065399	7844719.0
84.074203	82729320.0
84.080498	2461869056.0
84.0868	313885184.0
84.089897	85773536.0
86.010201	5288874.0
86.814903	6082349.0
91.054001	35429048.0
115.054604	7183573.0
117.070198	7271024.0
128.672195	5883967.0
129.069702	26638080.0
174.127808	57339552.0
220.133408	1180043008.0
220.159698	36782560.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122383
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122383
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122383
SCANS=5743
50.397499	5824164.0
55.054298	11959720.0
56.049301	112231904.0
56.052799	24506010.0
67.054298	7184162.0
70.513298	6578073.0
76.168098	5714166.0
77.936203	5863377.0
84.074203	86671984.0
84.080498	2598886912.0
84.0868	321153216.0
84.089798	87845040.0
91.053902	34689840.0
91.060898	12010730.0
108.1371	5621964.0
115.054398	9776554.0
129.069595	30702160.0
144.0811	7089917.0
146.096207	6832024.0
147.958801	5650821.0
156.9254	5845008.0
173.478699	13867320.0
174.127808	82173376.0
192.730499	5408318.0
193.913605	5410644.0
220.133408	1198343936.0
220.159302	37133740.0
220.171295	30724970.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122384
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122384
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122384
SCANS=5744
55.054199	9271547.0
56.049301	100460000.0
56.052601	19286700.0
56.969002	6308027.0
57.069698	5958438.0
67.054604	6274424.0
67.9151	5864132.0
70.013802	6431083.0
70.065002	6686805.0
70.702202	7543683.0
84.074097	81165056.0
84.080498	2623734016.0
84.0868	332886592.0
84.089798	99844648.0
91.053802	30578760.0
103.073997	6547091.0
115.0541	16029650.0
129.069702	30310510.0
146.096405	7563293.0
173.4767	15625640.0
174.127594	77462488.0
220.133301	1161901056.0
220.159195	36822940.0
220.171204	30095460.0
225.152206	6725322.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122386
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122386
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122386
SCANS=5745
55.054298	10070090.0
56.049198	90873208.0
56.052601	17823110.0
58.878399	6335505.0
67.0541	8060005.0
82.064903	6090853.0
84.074097	73036400.0
84.080399	2254803968.0
84.0868	282659104.0
84.089699	80506848.0
85.744698	5554136.0
91.053902	31847770.0
95.572998	5485816.0
115.054199	6485146.0
129.069702	19058060.0
146.097504	7497905.0
149.550095	6101434.0
160.128098	5532805.0
165.671997	5974407.0
173.475296	8618509.0
174.127502	70317040.0
220.133194	1074178944.0
220.159103	33408480.0
220.171295	29747670.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122387
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122387
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122387
SCANS=5746
55.054501	5437878.0
56.049301	54256992.0
56.0527	11762080.0
56.236198	4553890.0
62.4972	4590651.0
67.054604	4953141.0
84.074203	52664968.0
84.080498	1592711040.0
84.0868	210295904.0
84.089798	52192620.0
87.636902	4985699.0
91.053902	19757010.0
102.619797	4854311.0
128.199707	4663735.0
129.069397	15296130.0
141.593399	5051065.0
146.096497	7622712.0
174.127899	55423688.0
195.269196	4411176.0
197.035004	4913627.0
220.133499	739028480.0
220.158997	23753010.0
220.1716	21113450.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122389
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122389
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122389
SCANS=5747
55.0546	165494.5
56.049801	415033.1875
58.342999	155946.296875
63.842999	158029.40625
65.038498	136760.09375
67.053902	1357514.0
75.331497	134609.0
82.064796	1441660.0
82.070999	297539.6875
84.074097	13811060.0
84.080399	432785216.0
84.0867	53277640.0
84.089699	14711170.0
91.054398	261343.5
174.127502	10579800.0
174.145996	440764.5
176.142807	529754.6875
202.124207	164227.5
220.133102	238458000.0
220.159195	7680005.0
220.171295	6025189.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122391
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122391
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122391
SCANS=5748
56.049599	3350651.0
61.6982	3540689.0
67.0541	4289631.0
82.604202	3523624.0
82.903801	2915528.0
84.074097	46965240.0
84.080399	1421792000.0
84.0868	178532304.0
84.089798	49451032.0
85.227798	2922604.0
87.857597	2964095.0
90.763802	3060899.0
106.013802	3085277.0
116.736702	3201867.0
124.335899	3429200.0
169.906906	3198989.0
174.127701	25167040.0
218.274002	3594061.0
218.971298	3502227.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122393
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122393
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122393
SCANS=5749
56.977299	6343350.0
60.082401	6276546.0
71.694603	5576021.0
84.074203	42974272.0
84.080498	1296822016.0
84.0868	160995008.0
84.089798	41395872.0
88.040199	6491700.0
109.563103	6544121.0
134.255798	6319477.0
143.403702	6770271.0
173.497101	18659130.0
174.127197	22269760.0
179.708694	6529194.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122395
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122395
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122395
SCANS=5750
56.153702	5180701.0
65.895203	4659132.0
66.7491	4195791.0
69.018898	4608941.0
84.074097	22960010.0
84.080498	716845312.0
84.0868	91742000.0
84.089798	21332710.0
114.432999	4915118.0
153.924393	4543363.0
173.496307	9538086.0
174.128799	11595920.0
222.505798	4526845.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122397
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122397
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122397
SCANS=5751
64.357903	2734656.0
75.146599	2604017.0
84.080498	249627104.0
84.0868	31475020.0
84.089897	9097204.0
107.006699	2686706.0
108.564796	2537535.0
136.487793	2579998.0
173.477295	6599477.0
174.128693	3822071.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122398
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122398
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122398
SCANS=5752
55.054298	3319064.0
56.049301	31334400.0
58.793098	1242369.0
67.054001	1698226.0
69.857498	1349807.0
70.064903	1838403.0
79.054001	1607696.0
82.064697	1743200.0
84.080498	744089920.0
84.089699	19465840.0
91.053902	9703352.0
99.196701	1467193.0
115.054398	2047605.0
117.7873	1367820.0
129.069595	5607647.0
146.0979	1557550.0
157.075699	1468689.0
173.511597	2900871.0
174.127701	13282870.0
201.090393	1405954.0
220.133499	82839856.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122400
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122400
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122400
SCANS=5753
55.053902	4148995.0
56.049099	36633360.0
59.9259	1408820.0
61.811798	1639991.0
67.054001	2743292.0
70.064796	2765081.0
82.064796	2547664.0
84.0802	820090176.0
91.053703	10191070.0
97.847801	1545611.0
114.931999	1477711.0
115.054001	1620399.0
129.069199	4582907.0
138.896301	1360708.0
173.501099	2561360.0
173.515305	1934007.0
174.127106	16264360.0
220.132904	74309984.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122402
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122402
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122402
SCANS=5754
50.118801	1289877.0
55.054001	2999771.0
56.049301	25490810.0
67.0541	1767491.0
84.080498	655699520.0
91.054001	6558833.0
129.069595	3869951.0
146.0961	1668697.0
157.098495	1661892.0
173.503296	2786737.0
174.127701	11686170.0
207.673798	1400035.0
220.133408	87810976.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122403
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122403
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122403
SCANS=5755
52.4715	1198939.0
55.054001	2545846.0
56.049198	27616800.0
67.054001	2203750.0
70.064796	1343213.0
82.065201	1628020.0
84.080399	596592768.0
91.053902	9428236.0
115.053596	1885824.0
129.069504	3801075.0
129.223495	1318497.0
146.096298	1946388.0
153.012802	1387883.0
173.500107	2904063.0
174.127304	9171213.0
210.841095	1237314.0
220.133194	76105720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122405
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122405
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122405
SCANS=5756
56.049198	22499230.0
67.054001	2731498.0
70.065002	2371476.0
82.507103	1337887.0
84.080399	601723584.0
91.053902	6393076.0
119.769302	1702134.0
129.069794	2861193.0
142.337006	1389697.0
146.096298	1980736.0
173.503296	3635593.0
174.127899	10699830.0
174.441101	1503266.0
195.1129	1724857.0
220.133499	64873368.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122406
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122406
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122406
SCANS=5757
64.7258	1139417.0
77.981598	1233716.0
84.080498	297645312.0
116.881302	1129448.0
148.362305	1194210.0
173.500305	1757039.0
173.514999	2038240.0
174.127396	3638346.0
182.848801	1245381.0
194.030899	1317696.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122407
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122407
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122407
SCANS=5758
62.047699	1826866.0
62.780399	1493885.0
84.080498	412267904.0
110.192596	1407449.0
173.500305	1756097.0
173.514206	2866697.0
174.127396	6879852.0
176.487	1756860.0
220.132507	1615718.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122408
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122408
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122408
SCANS=5759
84.080498	377264192.0
84.0896	9778704.0
150.165207	1290113.0
173.504898	2495525.0
174.127502	4956515.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122409
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122409
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122409
SCANS=5760
72.526703	1547098.0
84.080399	361865600.0
113.340302	1660844.0
136.029602	1670673.0
171.314896	1668588.0
173.505905	4292885.0
174.128006	4312583.0
200.413895	1563785.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122410
PEPMASS=220.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ritalinic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122410
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122410
SCANS=5761
64.217796	1107175.0
82.3536	1262312.0
84.080498	254867392.0
159.501999	1256210.0
173.505203	2739123.0
174.127701	3597077.0
199.804398	1654238.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122411
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122411
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122411
SCANS=5762
57.462299	633796.375
58.064899	12251460.0
58.068401	2000103.0
70.065102	1346978.0
71.486099	687081.3125
72.044098	8987744.0
72.048897	1329123.0
72.080399	5572279.0
84.080498	45850408.0
84.0868	5178770.0
99.091599	898082.125
100.075302	90815936.0
100.083603	8216694.0
100.087303	3051182.0
112.111801	89719072.0
112.121498	6914211.0
112.125702	2968103.0
129.138397	86180568.0
129.150299	5397948.0
129.155106	2649234.0
171.1492	81763024.0
171.166901	3253385.0
171.174606	2822133.0
172.153107	730082.875
220.529297	659866.125
227.223206	3540040.0
245.233795	60650992.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122412
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122412
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122412
SCANS=5763
51.1632	843565.125
55.906101	819675.875
58.064899	11293210.0
58.068501	2226664.0
70.065399	950966.875
72.044098	9751155.0
72.080498	5796303.0
84.080498	45513672.0
84.086899	5666317.0
96.831001	774638.1875
100.075401	96629584.0
100.083702	8801583.0
100.087303	3582133.0
105.731903	857676.8125
112.111801	88864080.0
112.121498	7898595.0
112.125702	2569304.0
129.138397	86843856.0
129.150299	5518535.0
129.155197	3352736.0
171.149307	78030896.0
171.167099	3698388.0
195.164307	839713.875
227.223007	2962891.0
245.233994	55445400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122413
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122413
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122413
SCANS=5764
53.647999	690611.5
58.064899	13361060.0
58.0686	2961097.0
72.044098	10856630.0
72.049004	1528836.0
72.080498	6202807.0
75.131401	736385.625
80.749001	776711.875
84.080498	55931840.0
84.086899	7180225.0
86.605103	779797.6875
100.075401	90163392.0
100.083702	8583911.0
100.087303	2842651.0
112.111801	89180624.0
112.121498	7912642.0
124.100502	834916.3125
129.138397	74683312.0
129.150406	5380294.0
171.1492	61249100.0
171.166794	3043403.0
173.497498	1411809.0
208.185501	759034.8125
227.223404	2532711.0
245.233902	47198008.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122414
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122414
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122414
SCANS=5765
52.0317	679415.8125
55.474701	640684.1875
56.682899	695516.0
58.064899	3159189.0
58.068501	1219887.0
71.825897	725012.6875
72.044197	2746229.0
72.060303	750301.1875
72.080704	1976336.0
75.205399	642537.8125
75.232597	778380.125
84.080498	11795020.0
84.0867	1406580.0
84.604698	748633.125
88.536903	662703.0
90.6418	704293.6875
100.075401	21095640.0
106.561699	721162.5
112.111801	23234560.0
112.121201	1778370.0
129.138306	14482040.0
160.633102	872077.125
171.1492	11653680.0
205.642105	699327.875
229.303299	754110.1875
245.233795	10366710.0
248.506699	714401.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122415
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122415
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122415
SCANS=5766
58.064999	937642.8125
58.067902	320622.0
65.419701	328233.3125
66.197601	295628.6875
68.596901	313712.5
71.287003	305169.5
72.044098	813978.8125
72.080704	466508.3125
84.080498	3817074.0
84.0868	386920.0
100.075401	6274138.0
112.111702	6400055.0
112.1213	550856.625
129.138397	5098182.0
152.4245	281221.6875
171.1492	4368557.0
180.340897	294130.3125
196.720596	302427.8125
245.233597	2997985.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122416
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122416
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122416
SCANS=5767
70.065697	43239.628906
71.073402	28035.900391
72.044899	21188.779297
72.080597	23922.220703
84.080704	276263.3125
84.0868	16930.320312
99.091202	680964.3125
99.099297	69249.890625
100.075203	2626127.0
100.083298	245685.59375
100.087097	89469.226562
112.111603	5278022.0
112.1213	422819.0
112.125397	190474.09375
129.138107	23419950.0
129.149902	1574261.0
129.155197	769084.625
130.141403	31247.009766
130.151596	9575.849609
153.138397	12249.230469
171.148804	35275088.0
171.166794	1551705.0
171.174194	1135529.0
172.151901	45176.46875
188.175598	10908.540039
203.2211	13661.120117
227.222794	5847095.0
227.249695	204679.0
227.261993	168965.296875
228.206894	83522.15625
245.233398	14384450.0
245.264008	452594.8125
245.278	388459.40625
246.236298	307978.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122417
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122417
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122417
SCANS=5768
69.600601	338612.1875
83.937698	357899.90625
84.080704	1964473.0
86.249802	431864.0
99.0914	4075519.0
100.075401	13000030.0
100.083603	1302827.0
112.111801	33640632.0
112.121399	2638201.0
124.173698	382846.6875
129.138397	155230304.0
129.150299	10022320.0
129.155304	5160683.0
171.1492	217368992.0
171.166901	9721400.0
171.1745	6791321.0
172.152893	947273.625
227.223206	45717720.0
228.206894	1079308.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122418
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122418
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122418
SCANS=5769
74.484802	1054831.0
84.081001	1239483.0
99.091698	2452167.0
99.098099	1191439.0
100.075401	8741228.0
112.111801	22186440.0
112.121399	2194856.0
129.138306	110620000.0
129.150406	8707643.0
171.149094	141108992.0
171.166901	7426905.0
171.174896	5087016.0
227.223297	30593850.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122419
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122419
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122419
SCANS=5770
75.438698	464989.59375
80.130997	464384.90625
83.425201	583838.625
100.075897	926703.625
112.1119	2925738.0
124.895699	530226.6875
129.138397	14698200.0
146.339996	476939.90625
147.957703	600970.375
156.349106	458428.59375
171.149094	20142880.0
171.166794	1139735.0
186.639801	476668.09375
227.223297	4560648.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122420
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122420
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122420
SCANS=5771
67.667503	113485.296875
89.707703	79315.007812
91.202003	76904.0625
100.0756	167342.09375
112.111801	457054.40625
129.138306	2720601.0
171.149094	3296424.0
173.498001	201943.40625
227.223206	756880.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122421
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122421
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122421
SCANS=5772
56.401798	1456527.0
58.064999	31333110.0
59.1562	1742705.0
65.629799	1297157.0
70.065102	3428248.0
72.044098	8938072.0
72.080498	16824670.0
74.331001	1501783.0
83.980301	1860992.0
84.080597	99691056.0
99.945297	4800453.0
100.0755	223677296.0
100.209999	4100162.0
111.957497	5144267.0
112.1119	208565792.0
112.263397	1813965.0
112.270699	3023114.0
128.946793	2290089.0
129.138397	128678600.0
129.334396	2545853.0
171.149094	83161424.0
173.503296	5031682.0
227.222198	1723720.0
231.052094	1576705.0
245.233307	9505676.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122422
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122422
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122422
SCANS=5773
58.064899	33969840.0
58.124599	1569226.0
64.262604	1465332.0
70.064903	1984260.0
72.044197	10072650.0
72.080399	13658630.0
76.321098	1753891.0
78.950104	2034674.0
83.980499	3113650.0
84.080498	122240304.0
84.183601	3250436.0
99.945801	4949086.0
100.0755	200782096.0
100.209702	5110755.0
111.957497	3086097.0
112.111801	183358496.0
112.262901	1765212.0
112.270599	4185727.0
128.947601	3053903.0
129.138504	127202496.0
129.334702	2190982.0
144.378906	1731287.0
151.748505	1501805.0
154.013	1599051.0
169.802505	1726928.0
171.1492	81915904.0
173.503098	3571422.0
197.652298	1707873.0
216.923401	1947643.0
237.731598	1785257.0
245.234207	11088570.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122423
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122423
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122423
SCANS=5774
53.387699	1386051.0
58.062	1831761.0
58.064899	33091920.0
70.064903	3227476.0
72.043999	9510821.0
72.080498	17505760.0
83.980499	2507182.0
84.080498	105523600.0
84.183098	2948928.0
99.091698	2035782.0
99.946198	5358753.0
100.075401	221465600.0
100.202797	1666600.0
100.209099	4471197.0
111.958199	3573208.0
112.111801	195042000.0
112.2696	2801119.0
112.485199	1417176.0
128.948105	2570512.0
129.138397	128809400.0
129.334	2585596.0
144.523407	1487165.0
159.287598	1909823.0
170.860596	1775103.0
171.149002	76158256.0
173.505295	4579873.0
245.233597	11552610.0
251.962296	1352881.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122424
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122424
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122424
SCANS=5775
58.064899	29978040.0
70.064598	2273530.0
71.754204	1591410.0
72.044098	10902380.0
72.080498	12955660.0
83.112099	1386353.0
83.975098	1437341.0
83.980499	2789135.0
84.080498	94469128.0
84.183601	2451021.0
99.091797	2009770.0
99.946098	5023910.0
100.075401	214785600.0
100.209297	4658777.0
110.626503	1785077.0
111.958199	4720492.0
112.111801	196542896.0
112.270203	3920025.0
128.948196	2602896.0
129.138397	113891104.0
129.333694	1706115.0
139.856293	1705599.0
169.647903	1551709.0
171.149094	72011000.0
171.165894	3413331.0
173.496307	2663835.0
173.513306	4270319.0
245.2341	8383065.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122425
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122425
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122425
SCANS=5776
50.574001	1172596.0
58.0079	1409763.0
58.064999	24276080.0
58.123901	1240497.0
59.963799	1066065.0
70.064903	2908122.0
72.044098	7970557.0
72.080597	10562990.0
80.284798	1120826.0
83.981003	3277890.0
84.080498	98090112.0
84.183502	3291671.0
99.091301	1312467.0
99.946198	4327445.0
100.075401	156012304.0
100.209198	3837372.0
111.950798	1564684.0
111.958801	3776441.0
112.111801	144792704.0
112.2705	3515551.0
128.948807	2287364.0
129.138397	93634736.0
129.333893	2365755.0
141.6819	1338947.0
170.857895	1568031.0
171.148895	65932760.0
171.446503	1662987.0
173.501907	2857287.0
227.221893	1616705.0
232.258698	1391388.0
245.233307	11518920.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122426
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122426
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122426
SCANS=5777
65.9403	1137729.0
68.626602	1089700.0
84.081001	4063128.0
85.084	1197063.0
92.939102	1438470.0
99.091499	9797023.0
100.0756	28109620.0
112.112	77354576.0
129.138596	381590208.0
138.191696	1242311.0
171.149094	479926400.0
173.501297	3189501.0
173.516403	2226110.0
227.223007	102823904.0
237.580597	1519316.0
254.132004	1402495.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122427
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122427
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122427
SCANS=5778
66.441704	1586664.0
84.080902	4310812.0
99.091599	8812919.0
100.075699	25293860.0
112.112	64618240.0
113.017799	1635286.0
129.138596	328938208.0
140.281494	1547331.0
160.784302	1788904.0
171.149094	406527104.0
173.499802	2508471.0
173.516098	3141540.0
227.2229	84110208.0
248.429504	1629899.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122428
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122428
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122428
SCANS=5779
72.492401	1271969.0
84.080803	3964152.0
99.091599	8049961.0
100.0756	30995150.0
106.6502	1217442.0
112.112	72398168.0
128.943695	2285618.0
129.138596	362734112.0
129.3284	1318616.0
129.338501	1789701.0
170.851807	2873097.0
171.149094	448046112.0
171.437607	1393340.0
171.455093	2027840.0
173.499695	2858054.0
173.514999	1824026.0
227.222794	97821672.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122429
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122429
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122429
SCANS=5780
63.887798	1260400.0
84.080704	3022991.0
88.731102	1646210.0
99.091499	7707273.0
100.0756	20727740.0
112.1119	55208592.0
128.945297	2039424.0
129.138596	273059488.0
129.336899	1475969.0
170.854004	2515641.0
171.1492	328289792.0
173.512497	4131345.0
190.338699	1371812.0
227.223099	75521672.0
254.349899	1396445.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122430
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N1-Acetylspermine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CCCNCCCCNCCCN)/O
INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122430
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122430
SCANS=5781
72.710503	1207758.0
79.548798	1062217.0
84.080597	3604791.0
99.091499	8734469.0
100.0756	26571490.0
112.1119	63574928.0
129.138504	302893888.0
133.837601	1032628.0
171.149094	376752384.0
173.506302	3945343.0
195.429001	1192910.0
201.427994	1062043.0
227.223007	78812128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122432
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122432
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122432
SCANS=5782
56.049198	6726447.0
61.344299	631781.625
65.038597	1367316.0
65.179703	685119.625
83.059998	23326920.0
83.066299	2925921.0
84.037697	7244198.0
84.043999	220331200.0
84.050301	27765040.0
84.053299	7774842.0
85.028	2117151.0
89.950203	724144.375
91.0467	4822209.0
91.053802	155254800.0
91.060997	17206930.0
91.064201	6230700.0
101.070503	11581210.0
102.054497	5730272.0
129.065506	42865448.0
129.077606	2629644.0
130.0495	367077504.0
130.061401	24871750.0
130.066696	12779900.0
134.472107	844562.375
136.075302	52765360.0
136.088394	3108092.0
147.076004	39537288.0
173.474304	1517871.0
219.112701	4599038.0
220.096603	2826510.0
247.107605	6751778.0
248.091599	9033294.0
265.118103	8524759.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122434
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122434
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122434
SCANS=5783
55.949402	1348518.0
56.049301	5478106.0
62.8269	1258644.0
65.038498	1700029.0
80.638802	1497319.0
83.060097	22744650.0
83.066101	3154244.0
84.037598	7586724.0
84.044098	226146400.0
84.0504	26471520.0
84.053299	8177808.0
85.028397	2006439.0
91.046799	4950628.0
91.053902	154712704.0
91.060997	16894310.0
91.064301	5701411.0
101.070602	13681760.0
102.054703	6833404.0
129.065598	47878880.0
130.049606	420250592.0
130.061493	27803930.0
130.066803	14147670.0
136.075394	61198500.0
136.087997	4257164.0
147.076202	53643040.0
148.061096	1611792.0
165.587601	1292403.0
173.498199	3424249.0
219.113297	5439789.0
220.097397	3015889.0
247.107803	8323515.0
248.091705	11410340.0
265.118286	12063570.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122436
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122436
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122436
SCANS=5784
56.049198	5570490.0
83.060097	19134950.0
84.037598	6320115.0
84.044098	197897296.0
84.0504	24519490.0
84.053398	6567580.0
85.028397	2104844.0
91.053902	138703904.0
91.060997	14904950.0
91.064201	5390270.0
101.070702	14069000.0
102.054604	5991943.0
119.095299	1545497.0
124.421097	1556471.0
129.065506	45820060.0
130.049606	388998784.0
130.061493	26353360.0
130.066803	13221260.0
136.075394	58042280.0
136.087906	3472868.0
147.076202	44768960.0
219.113205	4578685.0
220.097504	3163577.0
222.705093	1537204.0
247.108704	7440016.0
248.091995	8839618.0
265.1185	8290893.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122437
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122437
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122437
SCANS=5785
55.910301	1349663.0
56.049301	3897525.0
63.007198	1323098.0
72.929199	1294967.0
83.059998	13424090.0
83.066101	2968981.0
84.043999	125097696.0
84.050301	16375010.0
84.053497	3932262.0
91.053802	90272624.0
91.060898	10201760.0
101.070396	8560240.0
102.054298	3811743.0
129.065506	26245710.0
130.0495	251062400.0
130.061401	17823460.0
130.066803	8906080.0
136.075302	33564968.0
136.087997	2500214.0
147.075897	27376770.0
219.114197	2506085.0
247.108398	5518250.0
248.091705	6180920.0
265.1185	7626960.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122439
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122439
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122439
SCANS=5786
50.479	674461.625
56.049301	2555166.0
56.555302	682734.8125
57.436798	721779.1875
62.117599	782652.625
68.179802	720712.875
69.021004	827130.875
83.060097	8621662.0
83.066002	1123660.0
84.044098	72216016.0
84.0504	8923352.0
84.053497	2322286.0
91.053902	48493248.0
91.061096	5987887.0
91.548798	714441.8125
101.070702	4855403.0
102.054802	2969706.0
129.065506	16722450.0
129.077194	1425356.0
130.049606	143567600.0
130.0616	9810097.0
130.067001	4465804.0
133.729904	857729.625
136.0755	20137760.0
136.088104	1216148.0
147.076202	15561580.0
165.986496	740841.1875
173.497894	4113609.0
219.113098	2068443.0
220.098099	1215621.0
247.108795	1598523.0
248.091797	3955324.0
265.118286	3547732.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122440
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122440
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122440
SCANS=5787
71.993599	42274.230469
83.059799	1011828.0
83.065804	104431.703125
84.0438	4604245.0
84.050102	488740.59375
84.053101	167230.703125
85.052498	110255.5
91.048599	103653.796875
91.055199	2682068.0
101.070297	1348069.0
101.0784	139275.0
102.054604	402766.59375
119.049202	55821.640625
122.0187	51247.53125
122.444298	49912.488281
129.065201	19241320.0
129.077103	1313510.0
129.082108	624840.625
129.618393	99693.476562
130.049103	152531008.0
130.061096	10072780.0
130.066193	5266258.0
130.252304	46525.519531
136.074997	12969760.0
136.087799	773782.8125
136.093201	438727.0
147.075607	9435169.0
147.089996	531666.5
147.095993	278852.5
148.060593	64117.289062
162.076004	71712.1875
169.396301	47219.320312
180.710495	64092.378906
219.112106	8064351.0
220.096207	4087923.0
220.121399	147802.703125
229.0979	130508.5
230.081207	61013.25
247.107101	55448640.0
247.152496	1529120.0
248.090897	107377200.0
248.121307	3636289.0
248.135895	2948058.0
249.094299	168469.40625
262.337799	53912.539062
265.117615	31889620.0
265.167297	796042.3125
266.120697	826607.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122442
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122442
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122442
SCANS=5788
71.413902	1262157.0
71.459198	1536180.0
78.3545	1520172.0
83.059898	3807194.0
84.044197	6135788.0
91.055702	5341497.0
101.070702	3561566.0
129.065506	42910968.0
129.077393	2495402.0
130.049606	274170400.0
130.061493	18410940.0
130.066803	8965118.0
136.075394	10754080.0
147.076096	18008370.0
173.499298	6371509.0
209.891403	1374232.0
219.112793	10457590.0
220.096497	5093401.0
247.107803	131272896.0
247.153595	3842104.0
248.091797	299711616.0
248.136993	7809976.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122443
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122443
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122443
SCANS=5789
75.595596	1229095.0
83.060402	2108988.0
84.044296	3742594.0
91.055298	3430016.0
91.784798	1438251.0
97.332199	1253942.0
101.071098	3021935.0
119.234802	1265051.0
127.425301	1226912.0
129.065598	28030120.0
130.049606	174778496.0
130.0616	11690400.0
130.066895	5742419.0
136.0755	5670290.0
146.349106	1298719.0
147.076294	11317350.0
173.500397	3071026.0
219.113205	8215705.0
220.097504	2337500.0
247.107895	78356480.0
248.091904	197456608.0
248.136597	5286887.0
249.095703	1587172.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122445
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122445
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122445
SCANS=5790
69.894501	661435.875
83.918602	652177.125
84.044403	1458622.0
91.055397	1048172.0
97.081299	582927.875
129.065704	9014764.0
130.049698	57478480.0
130.061798	3796581.0
136.075806	2057581.0
147.076096	4880381.0
195.230392	668000.875
214.879303	617680.3125
214.902603	687415.375
219.113007	2641716.0
247.108093	31661000.0
248.091995	68426704.0
248.136993	1986039.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122446
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122446
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122446
SCANS=5791
56.049301	5931594.0
65.749496	1006159.0
83.060097	22716900.0
84.044098	178702000.0
85.028397	2216652.0
91.054001	113824000.0
101.070702	9106798.0
102.054604	5183930.0
129.065598	28826210.0
130.049698	245931904.0
136.0755	37099832.0
147.076096	23883560.0
171.075897	1481295.0
173.5121	3322397.0
239.487793	1076744.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122447
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122447
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122447
SCANS=5792
56.049198	7667357.0
65.038002	978139.625
68.026398	799522.8125
71.561501	760300.625
72.763702	729850.875
83.059898	20497020.0
84.0439	192185792.0
85.028	960149.5
91.053703	133040896.0
98.611298	784740.375
101.070396	8089257.0
102.054497	3991318.0
129.065308	22931820.0
129.075104	1194140.0
130.049393	226284304.0
136.075195	33817688.0
136.085999	1460442.0
147.075897	19429800.0
147.088104	963455.0
171.0746	1470971.0
173.498993	2077029.0
173.514694	1883586.0
203.286606	897813.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122448
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122448
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122448
SCANS=5793
56.049301	3920233.0
56.952801	913265.5
78.011398	1063891.0
83.060097	18980760.0
84.044098	156445504.0
85.028603	1666263.0
91.054001	105775800.0
101.070702	8500474.0
102.054901	4724759.0
112.795601	960053.3125
129.065704	28606340.0
130.049698	238316192.0
136.0755	38760928.0
136.811798	984676.3125
147.076294	27037980.0
173.513306	1740393.0
210.967194	1122233.0
234.557007	1023518.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122449
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122449
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122449
SCANS=5794
56.049301	5632949.0
65.0382	1713616.0
83.059998	19003110.0
84.044098	173491696.0
91.053902	119206800.0
101.070702	6875817.0
102.054901	4228684.0
129.065704	22846770.0
130.049606	198996896.0
136.064606	2078382.0
136.0755	28732560.0
147.076202	19375170.0
156.050507	1251303.0
171.076294	1683409.0
173.504303	3732735.0
202.760406	1157461.0
237.916	1087831.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122450
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122450
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122450
SCANS=5795
56.049301	3909007.0
72.982597	946541.6875
83.060097	17004320.0
84.044098	143808608.0
85.114899	930685.3125
91.053902	96783136.0
93.042198	1024716.0
101.070602	6847913.0
102.054802	3448637.0
129.065598	21557950.0
129.959503	1050884.0
130.049606	227859808.0
136.075394	30221160.0
142.844696	930494.8125
146.169495	985633.8125
147.076202	21996000.0
165.5056	1054469.0
171.076706	1513733.0
173.502304	2123675.0
173.516602	1253767.0
190.293701	1094016.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122451
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122451
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122451
SCANS=5796
69.543198	596507.8125
83.060204	1527739.0
84.044098	5081411.0
91.055801	2118976.0
98.645599	756889.3125
101.0709	4358873.0
129.065704	33963120.0
130.049698	203016896.0
136.075607	6900144.0
147.076294	13887640.0
171.076797	1313260.0
173.500107	1540986.0
173.517395	1238022.0
219.112793	7975544.0
220.097	2672113.0
222.218994	628820.875
244.852905	722466.125
247.077393	1538516.0
247.108093	95668336.0
248.091995	212736400.0
265.354614	705309.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122452
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122452
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122452
SCANS=5797
83.059998	2830312.0
84.044098	6656656.0
91.055603	2362242.0
99.568802	800812.6875
101.070702	4678253.0
129.065598	39849780.0
130.049606	258530400.0
136.075394	8531062.0
139.649994	943184.3125
147.064194	1181750.0
147.076096	16596620.0
152.717697	839740.125
171.076096	1973967.0
173.505203	2016812.0
219.1129	10040610.0
220.097107	3284840.0
247.107895	116617696.0
248.091797	267974400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122453
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122453
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122453
SCANS=5798
83.060097	2452559.0
84.044197	6082457.0
91.055298	1980963.0
101.070702	4268310.0
122.1315	905576.8125
129.065598	35270000.0
129.764893	802987.5
130.049606	230582400.0
136.075394	7758314.0
147.076096	14677770.0
171.075104	1154272.0
173.511398	2598148.0
219.112793	8117038.0
220.098099	1742772.0
247.108002	107780000.0
248.091904	241314800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122454
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122454
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122454
SCANS=5799
80.6036	1189582.0
83.059998	1209384.0
84.044098	6048042.0
91.055397	1614618.0
101.071098	2430014.0
104.765999	1026154.0
129.055603	1463400.0
129.065704	26839800.0
130.049698	165211296.0
136.0755	6081901.0
145.615707	1055185.0
147.076096	10409820.0
171.078201	1039145.0
173.502304	2258532.0
173.515503	1165917.0
178.102295	1052771.0
214.441605	1073469.0
218.561798	1118010.0
219.112595	6112070.0
220.097	2484941.0
247.077606	1361129.0
247.108093	85944728.0
248.091995	182197696.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122455
PEPMASS=265.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122455
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122455
SCANS=5800
74.576797	901277.0
83.060204	1605474.0
84.044197	3761343.0
91.054802	1025694.0
101.070602	4084977.0
129.055603	1477292.0
129.065796	27706870.0
130.049698	170116304.0
135.597595	906624.8125
136.075607	5142273.0
147.076294	10814450.0
173.501007	1987787.0
207.966797	893299.1875
219.113297	6694346.0
220.098495	1855680.0
247.077301	1091129.0
247.1082	84268128.0
248.092102	189994400.0
265.676514	929058.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122456
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-HYDROXY-BZ-GLY-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122456
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122456
SCANS=5801
50.015499	73822.007812
51.023399	36293.671875
53.002499	55351.839844
57.6166	21700.789062
62.015301	26612.199219
63.023201	31213.900391
65.039001	156633.296875
70.550201	24371.490234
93.033798	82798.59375
120.0214	45998.128906
120.640602	55715.148438
121.028198	113768600.0
121.039001	8762130.0
121.043701	4029430.0
121.419197	40127.488281
150.056305	31851.279297
168.065308	128071.203125
178.049896	762941.125
178.068604	47204.738281
196.060593	1280185.0
197.063293	46854.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122457
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122457
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122457
SCANS=5802
50.0154	70087.15625
51.0233	38960.898438
53.002499	91323.476562
55.018002	29837.789062
55.6418	16102.280273
62.0158	19420.710938
63.023102	47098.949219
64.031303	17283.339844
65.034203	535324.0
65.038399	14552560.0
65.042702	2604270.0
65.044899	519677.59375
76.031601	22950.490234
92.026398	35099.589844
93.033401	952366.375
93.040604	97373.09375
110.0364	66284.429688
111.0439	8664021.0
111.053398	771944.0
111.057701	299499.59375
113.047501	24304.599609
120.020699	25683.679688
120.640999	77388.710938
121.028702	114078400.0
121.038803	10315530.0
121.044899	5784644.0
121.4188	57719.019531
122.036102	110040.5
146.223694	23491.720703
164.036102	21815.550781
196.060501	121296.203125
202.077698	916.869995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122458
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122458
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122458
SCANS=5803
50.015499	95194.59375
51.0233	51191.210938
53.002499	102316.0
55.0182	31912.710938
62.015598	51462.421875
63.023102	72942.367188
65.034203	620605.375
65.038399	16209850.0
65.042702	2849440.0
65.044899	576836.625
70.967003	30013.289062
75.448997	26953.580078
93.033401	903328.375
93.040497	67230.328125
104.027	29488.589844
110.0364	41694.039062
111.0439	9754064.0
111.053497	845130.125
111.057701	345848.40625
120.0224	36904.019531
120.642403	58538.621094
121.028503	147457696.0
121.038597	21169410.0
121.045502	7015962.0
121.417999	50020.339844
122.0364	158810.0
173.478699	61818.929688
196.060898	164052.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122459
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122459
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122459
SCANS=5804
50.015499	63515.441406
51.023399	68723.953125
53.002602	94698.976562
57.743599	24705.880859
62.5201	27292.179688
63.023602	30815.849609
65.034203	514217.59375
65.038399	15121630.0
65.042801	2722750.0
65.044998	569518.125
78.934799	29291.210938
93.033501	719888.0
93.040497	56832.21875
110.036598	68707.203125
111.043999	8966476.0
111.053497	789461.125
111.0578	319986.1875
120.021004	62864.0
120.641098	69518.828125
121.028603	132268096.0
121.038803	24212760.0
121.0457	5791010.0
121.4189	72570.453125
121.429001	36449.800781
122.036301	138553.0
173.498093	66424.898438
196.060806	223751.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122460
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122460
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122460
SCANS=5805
50.0154	62284.730469
51.023102	35433.121094
53.002499	53200.710938
61.904999	26625.599609
62.015301	34815.191406
63.022999	39378.269531
65.033997	317995.90625
65.0382	8990411.0
65.042603	1578583.0
65.0448	319738.8125
69.741699	28664.599609
79.871101	26158.019531
88.3554	31688.849609
92.025902	43146.96875
93.033302	426346.0
93.040298	30510.779297
111.043602	5658538.0
111.0532	499901.8125
111.057503	211656.5
121.028099	94189248.0
121.038597	19031380.0
121.044998	3594538.0
121.048103	3572923.0
122.036697	59918.78125
196.060303	116765.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122461
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122461
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122461
SCANS=5806
51.0233	23176.460938
53.002499	34042.359375
63.023201	27403.990234
65.033997	173165.203125
65.0383	5357036.0
65.042603	958089.8125
65.044899	189247.90625
91.7071	20063.330078
93.033302	225127.703125
110.036598	22118.720703
111.0438	3138347.0
111.053299	264834.0
111.057701	122515.601562
121.028198	47028048.0
121.038902	10846090.0
121.048698	2101478.0
122.037003	42031.03125
173.496094	38116.589844
196.060303	74115.242188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122462
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122462
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122462
SCANS=5807
53.885601	7826.0
62.651901	8714.30957
65.0383	1454216.0
82.801498	8405.639648
93.033203	284709.6875
93.593102	8669.75
101.9897	8976.839844
111.043701	769723.5
111.589203	8881.419922
120.658401	18870.800781
120.6679	17682.390625
120.847504	12008.549805
120.858704	10547.719727
121.028099	9838372.0
121.038902	1532806.0
121.212303	8637.830078
121.399399	9462.05957
122.0364	15982.299805
134.060104	18977.410156
150.982407	8166.040039
173.504807	19030.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122463
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122463
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122463
SCANS=5808
65.038399	1448852.0
78.217102	7589.189941
78.295601	8031.47998
91.053596	10394.379883
93.033302	255115.09375
102.957703	8783.389648
111.0438	750908.5
120.847	12370.94043
121.028198	8547062.0
121.039001	1369457.0
121.215897	7696.669922
134.059799	13664.419922
162.961502	8332.259766
172.085999	9047.030273
173.511795	20762.939453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122464
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122464
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122464
SCANS=5809
50.278999	9309.040039
54.7201	8187.950195
65.038399	1230528.0
65.044701	31915.900391
93.0271	15020.830078
93.033302	247818.0
111.0439	644581.125
115.605598	8590.400391
120.658203	12467.55957
120.667603	9341.839844
121.028297	8731787.0
121.039001	1213807.0
121.391899	8809.620117
121.401001	17640.339844
134.059494	20023.349609
168.557495	8548.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122465
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122465
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122465
SCANS=5810
65.0383	1676426.0
71.870499	8471.780273
82.3078	7499.370117
93.027298	13389.009766
93.033203	310388.3125
111.0438	790803.625
121.028198	7759672.0
121.039001	1473937.0
134.060104	14752.0
159.398697	8670.719727
173.513	9091.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122466
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122466
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122466
SCANS=5811
65.0383	1082205.0
70.5466	9331.589844
73.117401	7583.810059
91.204903	8580.169922
93.033302	213650.59375
106.167	9454.219727
110.235001	7957.459961
111.0438	552414.8125
121.028198	7009896.0
121.039001	1073437.0
125.863403	8603.820312
134.059799	13744.950195
166.561798	9404.269531
173.506195	11272.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122467
PEPMASS=196.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-HYDROXY-BZ-GLY-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122467
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122467
SCANS=5812
51.980598	7571.450195
57.1241	8209.160156
108.360802	7836.299805
120.848198	16812.189453
121.028198	6394270.0
121.200104	7759.569824
121.213097	15475.469727
173.499695	9580.990234
173.514008	18868.310547
178.050293	36510.121094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122468
PEPMASS=216.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Chloro-L-tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122468
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122468
SCANS=5813
61.174099	214357.703125
63.023499	219942.59375
65.0392	188092.59375
77.039497	241806.703125
77.153099	160792.0
89.039299	276294.40625
91.055603	228225.90625
92.305801	149973.203125
121.143097	154723.796875
135.068695	430168.0
141.010803	544456.1875
153.009903	1559513.0
157.005203	4268885.0
170.036606	442172192.0
170.054199	20402880.0
170.061707	13665760.0
181.005005	9220784.0
199.015594	469590592.0
199.038498	16833840.0
199.048294	12665620.0
216.042404	3781851.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122469
PEPMASS=216.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Chloro-L-tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122469
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122469
SCANS=5814
79.675598	1952844.0
90.245201	1907130.0
111.9701	1826336.0
115.556702	1927972.0
157.005295	6755846.0
170.036606	915702016.0
170.054092	46080080.0
170.061905	29916900.0
173.476898	4047940.0
181.005096	11293890.0
199.015594	1051875008.0
199.038498	36881780.0
199.048599	29864640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122470
PEPMASS=216.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Chloro-L-tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122470
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122470
SCANS=5815
144.908203	2414278.0
170.036606	485938592.0
170.054199	24753660.0
170.061905	15169680.0
181.006393	4857222.0
199.015594	541329408.0
199.038498	21628340.0
199.048294	14218830.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122472
PEPMASS=216.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Chloro-L-tyrosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122472
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122472
SCANS=5816
58.043999	1080365.0
80.571602	1237009.0
94.039101	1157054.0
170.036499	92133240.0
170.054001	4945042.0
195.292007	1056280.0
199.015503	95132608.0
199.038406	3796721.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122473
PEPMASS=216.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Chloro-L-tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122473
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122473
SCANS=5817
53.411301	926991.1875
53.974899	853517.8125
65.0383	12734320.0
65.042503	1665433.0
77.552902	959339.1875
79.053902	12359130.0
79.059601	2278120.0
89.0383	10578210.0
90.046303	2477518.0
91.053802	6420520.0
93.033302	4279370.0
94.041	23402760.0
95.0495	1707798.0
98.999603	1697046.0
105.044197	1021957.0
106.064796	44487500.0
106.073799	4182338.0
107.048798	21203060.0
107.0728	2627156.0
108.056702	8072441.0
111.043701	17591110.0
111.053101	1810295.0
116.049301	2158100.0
117.033302	1814002.0
117.0569	8895198.0
118.040901	7278054.0
118.064796	11840310.0
119.0495	1512961.0
120.043999	14196360.0
120.055397	2505007.0
121.039299	11115180.0
125.014999	108624096.0
125.026299	7428101.0
125.031303	3561171.0
129.009903	75552360.0
129.021805	4988794.0
129.343399	914749.5
131.883102	855403.625
133.052094	2064121.0
134.059692	149999200.0
134.072205	9031514.0
134.077606	4841224.0
135.067596	257843104.0
135.080399	14686490.0
135.085602	9148678.0
139.005905	1718242.0
140.770401	956908.625
141.010101	5052252.0
143.026306	2039914.0
144.055405	6508565.0
152.027298	955893.8125
153.009903	91984224.0
153.024994	4654905.0
153.031693	3080322.0
155.025803	2974402.0
157.004898	121137600.0
157.020599	5373902.0
157.027206	4135379.0
170.036606	463894016.0
170.054092	20932740.0
170.0616	14480550.0
181.005005	41832608.0
181.024002	1371736.0
199.015503	124193800.0
199.038406	4562647.0
216.042297	43021700.0
217.046295	909360.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122475
PEPMASS=216.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Chloro-L-tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122475
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122475
SCANS=5818
54.828201	2289115.0
63.023499	2032500.0
65.038399	15338330.0
65.042603	2912857.0
66.762901	2354386.0
67.553596	2115758.0
79.053902	14614480.0
89.0383	11257420.0
90.046898	2296808.0
91.054001	6577381.0
93.033203	5263761.0
94.0411	31098600.0
94.048599	4910796.0
104.0597	1966564.0
105.044701	2762429.0
106.064903	55534848.0
106.073601	4559000.0
107.048897	26852740.0
107.057602	2532485.0
107.073303	2110571.0
108.056801	12085260.0
111.0438	19416510.0
116.0495	2327134.0
117.033699	2210916.0
117.0569	9574214.0
118.041	9289026.0
118.064903	18230940.0
120.044098	17216240.0
120.054802	3238350.0
121.039398	18464590.0
121.195999	2143309.0
125.015099	129522200.0
125.026299	8873115.0
129.009995	87749768.0
129.0215	6535066.0
134.059906	176167600.0
134.072205	10508440.0
134.077896	6709434.0
135.067703	300630912.0
135.080597	18290650.0
135.085693	10323970.0
139.006699	4021833.0
141.010193	6768413.0
142.362	2048087.0
143.026093	4074889.0
144.055801	6271258.0
153.010101	117841104.0
155.026306	2659252.0
157.005096	147877600.0
157.020401	7201811.0
170.036697	641548672.0
170.054306	32761620.0
170.061996	19902530.0
173.475204	4738865.0
181.005096	59116340.0
181.024399	2456258.0
199.015701	171518304.0
216.042496	62179740.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122476
PEPMASS=216.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Chloro-L-tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122476
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122476
SCANS=5819
54.268799	2178808.0
56.087101	2111582.0
59.840099	2692345.0
60.953098	2298480.0
65.038399	12637420.0
79.053902	17248160.0
79.0597	4087886.0
89.0383	10077110.0
90.045898	2957810.0
91.0541	7577780.0
92.595901	2154001.0
93.033501	5587389.0
93.834602	2267081.0
94.040901	27147680.0
94.048401	5322835.0
95.0494	2429596.0
106.064796	49540072.0
106.073502	4674708.0
107.048897	24208010.0
108.056602	10059270.0
108.064102	3016489.0
111.043602	17736250.0
117.057198	9744933.0
118.041	10136830.0
118.065002	13847930.0
120.044197	13400900.0
120.053497	3602537.0
121.039299	12055310.0
125.015099	120604704.0
125.026497	8921000.0
129.009995	89056232.0
129.021393	6587096.0
131.6492	2237819.0
134.059799	173188000.0
134.072205	11303500.0
135.067703	301587200.0
135.080505	19649660.0
135.085693	8320747.0
137.128403	2313224.0
141.009995	8067946.0
144.055496	8468688.0
153.009995	115198096.0
155.025894	3593958.0
157.005005	153475600.0
157.020493	8132501.0
170.036606	583215808.0
170.054199	28993120.0
170.061798	17087910.0
173.496201	5530307.0
174.826706	2376932.0
181.005096	55512480.0
184.903595	2729859.0
199.015594	150603904.0
216.042297	51651440.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122478
PEPMASS=216.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Chloro-L-tyrosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122478
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122478
SCANS=5820
63.059601	2039907.0
65.0383	10668610.0
74.873901	2121663.0
78.8964	1950882.0
79.053902	12843250.0
89.0382	6943508.0
89.043701	1938053.0
89.455399	2207046.0
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

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END IONS

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118.052399	155593.90625
118.064697	16028.94043
119.036697	24136.070312
119.059998	17534.099609
120.019798	18240.419922
120.044296	82945.242188
120.056	14804.959961
121.028297	23948.830078
122.036102	187963.40625
130.0401	40138.019531
132.044403	15190.740234
133.0522	471725.8125
133.264801	8732.25
134.036194	9885.900391
134.060104	97663.34375
135.055298	139291.0
135.067902	222289.203125
136.0392	227781.296875
136.051407	11878.879883
145.040298	19609.580078
146.047394	50159.21875
148.039093	9863.719727
150.018402	18859.339844
163.050003	17631.470703
164.034302	106479.0
168.029297	431903.0
169.451401	8658.19043
173.511093	18090.75
180.7323	11978.730469
181.060898	2908641.0
181.396103	10900.599609
192.030197	13897.679688
196.281097	8232.879883
210.040298	105367.101562
222.651703	8297.629883
227.066803	55192.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122492
PEPMASS=227.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Nitro-L- tyrosine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122492
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122492
SCANS=5828
51.0229	10018.589844
51.094799	7398.060059
53.0383	41767.238281
54.329102	7758.72998
63.022701	159267.703125
64.030403	10316.980469
65.0383	265747.40625
66.046204	27425.480469
67.041298	14288.30957
78.033699	15952.860352
78.042198	8254.69043
78.046097	115454.703125
79.041397	131095.296875
79.0541	16925.410156
80.044899	11707.450195
80.049202	157909.203125
81.033302	34364.910156
89.920502	9407.049805
90.0336	563803.125
90.1493	9313.75
91.041397	28000.150391
91.053703	12800.040039
92.025703	12023.950195
92.049202	42162.03125
93.0336	13065.410156
94.035004	9881.120117
94.041	118190.796875
102.033401	28346.949219
103.041603	9814.910156
104.049202	340469.5
105.033302	54539.210938
105.057098	305617.5
106.0411	483987.40625
106.064796	66137.742188
107.049004	68777.679688
107.059898	11163.150391
107.072701	9641.580078
108.044098	149705.796875
108.056999	24596.429688
109.028198	26600.599609
117.044403	764596.1875
118.041801	24354.580078
118.052299	161617.09375
118.063797	18347.330078
119.036201	9896.509766
119.0504	11050.740234
119.059898	23896.310547
120.0205	17851.960938
120.043999	95605.546875
120.056602	13645.629883
121.028	30525.779297
121.038399	11849.69043
122.036003	188681.59375
130.039597	31953.949219
132.044205	23353.939453
132.938004	9192.320312
133.052002	522643.40625
134.035507	11266.129883
134.059692	100471.101562
135.054901	148183.703125
135.067596	207608.09375
136.039001	210074.296875
136.050201	8512.530273
145.039398	9322.620117
146.047195	71273.703125
148.038803	20878.460938
150.0186	14489.629883
152.035004	9241.519531
163.0504	17863.039062
164.033905	118296.296875
168.029007	411970.1875
173.509003	22243.419922
175.610107	8574.179688
180.723206	10985.379883
180.740204	28707.289062
181.060501	2901621.0
181.391693	27794.589844
181.409195	8007.029785
210.039795	95475.953125
219.123199	8265.120117
227.066406	49997.5
237.648697	8363.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122493
PEPMASS=227.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Nitro-L- tyrosine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122493
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122493
SCANS=5829
53.038502	28572.009766
63.0228	113676.601562
65.038498	157787.203125
66.046402	15785.799805
73.469002	7734.990234
75.022697	10802.0
78.033699	11675.259766
78.046204	82897.1875
79.041397	104760.296875
79.054001	11400.540039
80.049301	96341.5625
81.033401	29295.679688
89.038399	9375.660156
90.0336	368296.59375
90.046204	11907.179688
91.041496	20098.570312
91.053902	11248.639648
92.025497	15677.620117
92.0494	25977.919922
93.0336	10839.860352
94.041	75495.0625
102.033699	10743.80957
104.049301	249238.09375
105.033302	27845.609375
105.057198	194212.5
106.041199	333469.40625
106.065002	43482.949219
107.048798	44886.300781
107.0728	8632.120117
108.044197	92945.25
108.057098	24357.400391
109.027901	18875.369141
117.044502	453875.59375
118.041199	30755.220703
118.052299	99498.3125
119.036499	9293.259766
119.060303	14159.660156
119.3769	8879.459961
120.0205	13559.669922
120.044197	54435.960938
120.053802	9422.139648
121.028297	20730.539062
122.036102	138886.296875
123.185898	8059.709961
130.040298	16901.910156
133.052094	333917.8125
134.036102	12041.55957
134.060104	65405.429688
135.055099	89548.679688
135.067703	147599.703125
136.039093	146662.09375
146.023499	9849.769531
146.047699	40470.46875
148.038605	15093.669922
150.018097	16794.070312
164.034195	96413.523438
168.029099	281762.40625
173.500595	19744.169922
173.516205	15000.740234
181.060593	1797284.0
210.039993	62177.519531
227.066895	34127.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122495
PEPMASS=227.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Nitro-L- tyrosine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122495
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122495
SCANS=5830
53.0383	13203.139648
56.708599	9562.889648
63.022598	61427.359375
65.0382	96851.71875
66.046402	8095.390137
78.0336	12183.969727
78.045998	36481.609375
79.041298	57585.019531
80.049103	59033.320312
81.033203	11294.679688
90.033501	208677.703125
91.041397	14808.339844
92.025902	10511.160156
92.049103	16157.889648
92.743599	9391.330078
94.041	38068.398438
102.033798	12559.379883
104.049103	151889.0
105.032799	17243.320312
105.056999	110653.398438
106.040901	158570.5
106.064499	28517.240234
107.048599	30906.380859
108.043999	58203.851562
109.028397	12231.320312
117.044296	278701.3125
118.042397	14117.480469
118.052101	78981.859375
119.058998	9387.679688
120.044296	29428.0
121.028099	13073.419922
122.036003	66244.429688
130.039795	15256.040039
133.041901	14600.429688
133.051895	173482.296875
134.059799	44276.628906
135.054993	43747.570312
135.067505	74843.609375
136.039001	96875.851562
146.047501	17382.929688
164.033997	36555.539062
168.029007	162478.0
173.5056	23941.25
176.467499	8070.669922
177.577103	9144.629883
181.060593	1106962.0
201.182297	7558.529785
210.039993	39553.949219
227.066406	13204.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122497
PEPMASS=227.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Nitro-L- tyrosine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122497
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122497
SCANS=5831
51.6609	7451.560059
52.356701	7386.810059
59.468102	7932.060059
63.0228	30796.589844
65.038498	38614.480469
78.046303	19040.179688
79.041702	10506.650391
80.049301	26650.039062
90.0336	76323.25
92.0495	9077.769531
94.0411	18228.429688
104.049301	51219.898438
105.057297	50069.871094
106.041199	75571.4375
106.065002	13913.320312
107.048798	9953.830078
108.044197	15774.490234
117.044502	114000.796875
118.041801	9508.469727
118.052002	20090.710938
122.036003	33686.449219
133.052002	75747.570312
134.059799	20032.089844
135.055893	18832.509766
135.067596	40287.160156
136.039001	34215.179688
145.372101	8384.259766
164.0336	19336.109375
168.029007	68967.820312
173.500702	14095.290039
173.514496	10212.679688
181.060593	401739.8125
193.110596	7815.97998
210.040604	14094.820312
215.634094	8730.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122499
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122499
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122499
SCANS=5832
55.017601	4379619.0
55.021	936700.125
55.0289	498126.0
57.033199	8005112.0
57.0368	1622803.0
59.048901	827754.6875
61.028099	1841747.0
61.031898	407709.6875
65.811798	135581.796875
69.033096	3526337.0
69.037903	499808.5
69.0597	149284.59375
69.327301	168695.296875
71.012398	2250332.0
71.017197	289718.40625
73.028099	4653279.0
73.033203	718910.3125
75.043999	145186.0
81.008598	298810.59375
82.040298	262368.3125
85.028	5069856.0
85.0345	681863.625
87.043701	1108473.0
94.295799	149180.296875
97.028	2686586.0
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103.038597	1042774.0
108.337799	185736.59375
110.034599	6975625.0
110.044098	629233.3125
115.038597	5094436.0
125.453499	148483.296875
128.045197	1104702.0
133.049301	11911470.0
133.061798	721378.875
135.030396	376308.1875
136.013901	14180000.0
136.026398	949337.375
136.032303	488016.90625
153.040497	98244544.0
153.055695	5451909.0
153.062103	3109360.0
154.024399	11441950.0
154.040802	915889.125
154.046295	616623.5
168.040497	321667.09375
183.777695	156871.296875
220.625595	144754.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122501
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122501
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122501
SCANS=5833
55.017601	4444150.0
55.021	949649.1875
57.033298	7766869.0
57.0368	1600746.0
59.049	821558.0
61.028198	1642687.0
69.033203	3707162.0
69.037903	694892.1875
71.012497	2173488.0
71.017197	377414.3125
73.028099	4130131.0
73.033203	668483.6875
81.008102	212097.703125
82.0401	396762.90625
85.028099	4813900.0
85.0345	663789.375
85.504303	206469.90625
87.043602	1060082.0
88.503098	191874.5
97.028099	2528111.0
103.038803	951528.125
110.034599	6535485.0
110.0438	585846.375
115.038696	4703250.0
128.044998	809851.8125
131.581299	182324.5
133.049393	11719600.0
133.061401	702210.8125
135.030594	294233.8125
136.014008	13792210.0
136.026794	957353.875
153.040497	95864896.0
153.055801	5375195.0
153.062195	3007295.0
154.024506	11644930.0
154.040695	940228.1875
154.046906	569717.5
168.040298	281971.09375
173.498306	1115786.0
248.002304	228365.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122503
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122503
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122503
SCANS=5834
55.017601	4284414.0
55.021	900819.875
55.029301	390045.1875
57.033298	8226887.0
57.0369	1683806.0
59.049	1061090.0
60.576	290659.1875
61.028198	1830124.0
69.033302	3734400.0
70.915199	274525.0
71.012497	2448106.0
73.028099	4527361.0
73.033302	747464.125
85.028099	5728440.0
85.0345	801152.8125
87.043999	711746.625
88.682098	262440.1875
97.028198	2336513.0
103.038803	999036.6875
110.034698	6392739.0
110.0438	478707.90625
115.038696	5343007.0
128.045105	1087329.0
133.049393	12701120.0
133.061493	797266.125
136.014008	13652320.0
136.026505	888386.375
153.040604	104934600.0
153.055893	5759690.0
153.062195	3361753.0
154.024597	11584940.0
154.040695	903413.875
163.095306	260392.59375
173.472702	825618.875
196.218506	304631.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122504
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122504
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122504
SCANS=5835
54.218899	308757.6875
55.017601	4227082.0
55.021	1011582.0
57.033298	8179088.0
57.0368	1650975.0
59.048901	1103862.0
61.028198	1768146.0
69.033203	3793051.0
71.012398	2127025.0
73.028099	4046590.0
84.016998	251028.09375
85.028099	4999986.0
85.034599	749765.875
87.043701	1066141.0
97.028099	2553401.0
103.038696	1032967.0
103.045799	334512.8125
110.034599	6670932.0
110.043701	638613.6875
115.038696	5593847.0
128.045303	1314696.0
128.055603	441880.0
133.049393	12069060.0
133.061493	906310.875
136.014008	14347090.0
136.026596	900289.875
153.040497	101470096.0
153.055801	5604298.0
153.062195	3142608.0
154.024506	11441030.0
154.040604	817713.125
154.0448	462666.90625
157.509598	265601.1875
168.040894	340902.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122506
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122506
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122506
SCANS=5836
55.017601	2576919.0
55.750702	222467.296875
57.033298	4590882.0
57.0368	882922.0
59.049	642052.375
61.028198	1130171.0
69.033203	2036737.0
71.012398	1316618.0
71.017097	465742.59375
73.028099	2361928.0
82.040001	305069.5
85.028	3023783.0
85.034302	380484.8125
87.043999	581743.375
97.028	1373678.0
103.038696	688192.875
103.045799	277007.8125
110.034599	4123060.0
115.038597	3375970.0
116.279404	234556.296875
128.046097	563367.125
132.384094	227953.296875
133.049301	8062137.0
133.061401	499744.5
136.013901	8642594.0
136.026596	580798.3125
153.040497	63098280.0
153.055695	3472838.0
153.062302	1989974.0
154.024506	6982063.0
173.498306	1210364.0
217.882706	202270.90625
247.873398	285232.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122508
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122508
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122508
SCANS=5837
55.017601	4379619.0
55.021	936700.125
55.0289	498126.0
57.033199	8005112.0
57.0368	1622803.0
59.048901	827754.6875
61.028099	1841747.0
61.031898	407709.6875
65.811798	135581.796875
69.033096	3526337.0
69.037903	499808.5
69.0597	149284.59375
69.327301	168695.296875
71.012398	2250332.0
71.017197	289718.40625
73.028099	4653279.0
73.033203	718910.3125
75.043999	145186.0
81.008598	298810.59375
82.040298	262368.3125
85.028	5069856.0
85.0345	681863.625
87.043701	1108473.0
94.295799	149180.296875
97.028	2686586.0
97.035797	266653.09375
103.038597	1042774.0
108.337799	185736.59375
110.034599	6975625.0
110.044098	629233.3125
115.038597	5094436.0
125.453499	148483.296875
128.045197	1104702.0
133.049301	11911470.0
133.061798	721378.875
135.030396	376308.1875
136.013901	14180000.0
136.026398	949337.375
136.032303	488016.90625
153.040497	98244544.0
153.055695	5451909.0
153.062103	3109360.0
154.024399	11441950.0
154.040802	915889.125
154.046295	616623.5
168.040497	321667.09375
183.777695	156871.296875
220.625595	144754.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122509
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122509
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122509
SCANS=5838
55.017601	4444150.0
55.021	949649.1875
57.033298	7766869.0
57.0368	1600746.0
59.049	821558.0
61.028198	1642687.0
69.033203	3707162.0
69.037903	694892.1875
71.012497	2173488.0
71.017197	377414.3125
73.028099	4130131.0
73.033203	668483.6875
81.008102	212097.703125
82.0401	396762.90625
85.028099	4813900.0
85.0345	663789.375
85.504303	206469.90625
87.043602	1060082.0
88.503098	191874.5
97.028099	2528111.0
103.038803	951528.125
110.034599	6535485.0
110.0438	585846.375
115.038696	4703250.0
128.044998	809851.8125
131.581299	182324.5
133.049393	11719600.0
133.061401	702210.8125
135.030594	294233.8125
136.014008	13792210.0
136.026794	957353.875
153.040497	95864896.0
153.055801	5375195.0
153.062195	3007295.0
154.024506	11644930.0
154.040695	940228.1875
154.046906	569717.5
168.040298	281971.09375
173.498306	1115786.0
248.002304	228365.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122511
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122511
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122511
SCANS=5839
55.017601	4284414.0
55.021	900819.875
55.029301	390045.1875
57.033298	8226887.0
57.0369	1683806.0
59.049	1061090.0
60.576	290659.1875
61.028198	1830124.0
69.033302	3734400.0
70.915199	274525.0
71.012497	2448106.0
73.028099	4527361.0
73.033302	747464.125
85.028099	5728440.0
85.0345	801152.8125
87.043999	711746.625
88.682098	262440.1875
97.028198	2336513.0
103.038803	999036.6875
110.034698	6392739.0
110.0438	478707.90625
115.038696	5343007.0
128.045105	1087329.0
133.049393	12701120.0
133.061493	797266.125
136.014008	13652320.0
136.026505	888386.375
153.040604	104934600.0
153.055893	5759690.0
153.062195	3361753.0
154.024597	11584940.0
154.040695	903413.875
163.095306	260392.59375
173.472702	825618.875
196.218506	304631.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122513
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122513
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122513
SCANS=5840
54.218899	308757.6875
55.017601	4227082.0
55.021	1011582.0
57.033298	8179088.0
57.0368	1650975.0
59.048901	1103862.0
61.028198	1768146.0
69.033203	3793051.0
71.012398	2127025.0
73.028099	4046590.0
84.016998	251028.09375
85.028099	4999986.0
85.034599	749765.875
87.043701	1066141.0
97.028099	2553401.0
103.038696	1032967.0
103.045799	334512.8125
110.034599	6670932.0
110.043701	638613.6875
115.038696	5593847.0
128.045303	1314696.0
128.055603	441880.0
133.049393	12069060.0
133.061493	906310.875
136.014008	14347090.0
136.026596	900289.875
153.040497	101470096.0
153.055801	5604298.0
153.062195	3142608.0
154.024506	11441030.0
154.040604	817713.125
154.0448	462666.90625
157.509598	265601.1875
168.040894	340902.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122514
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122514
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122514
SCANS=5841
55.017601	2576919.0
55.750702	222467.296875
57.033298	4590882.0
57.0368	882922.0
59.049	642052.375
61.028198	1130171.0
69.033203	2036737.0
71.012398	1316618.0
71.017097	465742.59375
73.028099	2361928.0
82.040001	305069.5
85.028	3023783.0
85.034302	380484.8125
87.043999	581743.375
97.028	1373678.0
103.038696	688192.875
103.045799	277007.8125
110.034599	4123060.0
115.038597	3375970.0
116.279404	234556.296875
128.046097	563367.125
132.384094	227953.296875
133.049301	8062137.0
133.061401	499744.5
136.013901	8642594.0
136.026596	580798.3125
153.040497	63098280.0
153.055695	3472838.0
153.062302	1989974.0
154.024506	6982063.0
173.498306	1210364.0
217.882706	202270.90625
247.873398	285232.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122516
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122516
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122516
SCANS=5842
85.919197	229281.796875
115.039001	198505.203125
120.828003	188142.703125
133.049896	453911.3125
136.014099	543957.5
140.506607	191672.5
153.040497	204647904.0
153.055695	11363690.0
153.062195	6759204.0
154.043396	743685.875
180.463196	205517.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122518
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122518
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122518
SCANS=5843
82.713898	246935.40625
83.549301	242207.5
109.217201	245903.796875
118.506302	278896.1875
125.642303	270623.8125
129.902603	256647.296875
133.049698	357189.6875
146.2314	331230.59375
153.040497	129124896.0
153.055801	7132883.0
153.062103	3965502.0
154.044296	455966.40625
155.348801	235023.5
162.399399	283097.1875
173.496704	1971990.0
182.867294	246223.5
201.997498	442853.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122520
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122520
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122520
SCANS=5844
106.273201	201476.703125
114.895401	189897.296875
116.770699	161841.09375
153.040497	42562220.0
153.055695	2246957.0
153.061996	1280327.0
175.970993	172692.09375
226.043594	164293.203125
229.616302	210805.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122522
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122522
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122522
SCANS=5845
81.396202	53978.921875
95.519897	58340.191406
110.799004	55305.960938
111.058098	54440.949219
153.040497	4856986.0
153.055801	295475.6875
181.447998	54512.558594
252.3741	53778.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122523
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122523
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122523
SCANS=5846
55.017601	1372385.0
55.0289	69494.84375
57.033298	2319697.0
59.048901	185672.296875
61.028099	430912.90625
66.365402	39821.789062
69.029602	62946.46875
69.033203	1117669.0
71.012398	657460.375
73.028099	1151394.0
81.008102	110915.398438
82.039803	60969.230469
84.825897	36505.671875
85.028099	1431290.0
87.0438	235650.5
97.028099	649719.125
103.038597	250601.09375
104.373398	48968.359375
110.034698	1442008.0
115.038597	1239277.0
128.045593	117023.398438
133.049393	1424901.0
133.061096	77020.21875
135.029907	73672.671875
136.014008	2982987.0
153.040604	15551800.0
154.024597	1635042.0
154.045303	55642.960938
173.508408	91024.5625
188.7211	43772.140625
234.964798	41894.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122525
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122525
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122525
SCANS=5847
55.017502	1796839.0
55.0289	175752.5
57.033199	2985002.0
59.048801	372947.5
61.028	712433.1875
69.029404	119881.601562
69.033096	1546318.0
71.012299	1018598.0
73.028	1622493.0
85.028	1844786.0
87.043602	407512.0
88.944702	64687.980469
92.168503	64632.78125
94.5998	65373.898438
97.028	880479.0
103.038597	349305.40625
110.026497	112697.601562
110.0345	1905512.0
115.038498	1574108.0
128.045197	266730.0
133.049301	1736785.0
135.0298	102265.101562
136.013794	4361364.0
153.040497	20360090.0
154.024506	2284540.0
154.038696	121340.898438
173.503098	113214.296875
200.531799	66849.453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122527
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122527
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122527
SCANS=5848
55.017601	1974093.0
55.0289	131725.796875
57.033199	2845221.0
59.048698	297243.5
61.028099	573125.375
69.033096	1547087.0
71.012398	1032836.0
73.028099	1340332.0
81.007896	97012.140625
82.039597	94094.867188
85.028099	1638092.0
87.043701	381232.1875
97.028099	780765.625
103.038597	337750.3125
110.026703	104662.101562
110.034599	1826866.0
115.038597	1391617.0
128.045303	244855.09375
133.049301	1586525.0
136.001602	64694.960938
136.013901	4574988.0
153.040604	18674490.0
154.024597	2184607.0
162.548996	59020.269531
173.511993	112422.796875
180.063599	57778.550781
184.744003	60999.410156
198.848099	56443.871094
273.800903	56175.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122529
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122529
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122529
SCANS=5849
55.017502	1636586.0
57.033199	2566355.0
59.048801	222995.90625
61.028	521555.40625
61.690399	66142.101562
69.033096	1171352.0
71.012299	756857.3125
73.028	1243873.0
81.008003	85845.359375
82.039803	75367.640625
85.022598	85110.476562
85.028	1502420.0
87.043701	197824.203125
97.027901	642724.375
102.944901	65314.609375
103.038399	240138.09375
110.0345	1462573.0
115.038498	1219449.0
121.945999	67870.773438
128.044998	240521.296875
133.049194	1358307.0
136.013794	3590188.0
153.040405	15733870.0
154.024399	1845524.0
173.509598	114044.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122530
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122530
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122530
SCANS=5850
55.015099	62394.261719
55.017502	843147.875
55.0289	63528.621094
57.030499	88153.359375
57.033199	1408557.0
59.048801	126112.101562
61.028	321190.6875
69.032997	635199.125
71.012299	426282.8125
73.028	751612.5
85.0233	67092.757812
85.028	780602.8125
87.043701	180891.09375
87.688202	48572.769531
97.027901	359390.09375
103.038803	127772.296875
110.0345	892416.8125
115.038498	717344.6875
128.044693	88354.0
133.049194	807182.625
136.013794	1902647.0
151.741501	52237.078125
153.040405	9024888.0
154.024399	1065985.0
196.400894	67766.5
202.948196	59172.800781
236.246902	58609.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122534
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122534
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122534
SCANS=5851
85.142998	14305.769531
85.852203	16997.099609
97.028603	19461.839844
99.1548	15967.330078
115.0382	24001.080078
116.6213	15807.910156
133.049698	58237.828125
136.013596	29515.539062
152.515594	27341.699219
152.788101	173716.59375
152.808502	25722.980469
153.040497	22950840.0
153.225204	21279.830078
153.279007	18211.269531
153.285706	54499.238281
153.302307	118274.101562
153.555893	15975.110352
153.568298	24530.519531
154.024002	25128.650391
154.044296	35699.671875
173.513306	18943.830078
194.0681	16470.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122536
PEPMASS=285.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Xanthosine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122536
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122536
SCANS=5852
87.920403	50245.078125
95.688004	44724.011719
97.028	56942.890625
115.038498	65667.492188
133.049393	107207.601562
153.040497	42469688.0
154.024307	50210.710938
154.044403	67121.679688
171.051407	50976.761719
173.502396	83496.257812
193.044205	47407.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122538
PEPMASS=171.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(R)-(-) Citramalic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122538
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122538
SCANS=5853
61.6726	61170.980469
112.702202	58796.890625
125.0205	1067570.0
153.016098	232508.90625
166.409698	58783.109375
185.783493	56763.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122540
PEPMASS=171.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(R)-(-) Citramalic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122540
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122540
SCANS=5854
58.201302	55404.519531
76.907204	68827.882812
125.020599	1185263.0
153.016296	143326.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122541
PEPMASS=171.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(R)-(-) Citramalic acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122541
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122541
SCANS=5855
50.1828	58166.691406
61.798199	49204.078125
62.103298	47802.078125
122.980301	54613.101562
125.020599	1155879.0
153.015793	170468.40625
180.230698	57321.578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122543
PEPMASS=126.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methylcytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc([nH]c1=N)O
INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122543
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122543
SCANS=5856
54.033699	3996573.0
54.036999	808430.375
56.049301	3817475.0
56.052799	762232.8125
56.0546	128766.101562
66.033897	89654.210938
69.008301	91131.21875
71.023804	532388.375
74.848999	81554.132812
75.026299	95130.40625
81.044502	4299829.0
81.050499	563100.3125
82.028503	2278361.0
82.0345	313809.5
83.060097	5575728.0
83.066299	665448.875
83.069397	228898.0
93.036499	289529.8125
93.042503	89487.84375
108.055397	4341789.0
108.064301	354377.5
109.039398	12205070.0
109.048798	1058471.0
109.052696	378792.59375
126.066002	65835440.0
126.077499	4520795.0
126.082397	2336172.0
127.049896	247527.90625
161.138901	81493.3125
161.516907	80818.84375
187.432007	94304.523438
188.046494	83932.8125
202.101105	419.540009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122545
PEPMASS=126.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methylcytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc([nH]c1=N)O
INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122545
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122545
SCANS=5857
54.0336	3756172.0
54.0369	715154.375
56.049301	3843715.0
56.052799	724479.375
67.041496	149341.90625
71.023697	689579.8125
75.026001	198409.296875
77.994301	109525.898438
81.044403	4664100.0
81.050499	570766.875
82.028397	2092641.0
82.034401	240763.5
83.060097	5990641.0
83.066299	710350.875
93.036903	268411.59375
98.175697	104713.101562
108.055298	5185362.0
108.064201	411207.5
109.039299	13644590.0
109.048698	1106096.0
109.052498	439730.8125
126.065903	69382208.0
126.0774	4381614.0
126.082298	2534883.0
127.050301	307318.0
146.601807	105006.796875
159.646805	113259.898438
172.775497	142246.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122546
PEPMASS=126.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methylcytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc([nH]c1=N)O
INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122546
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122546
SCANS=5858
52.7747	100484.0
54.0336	3993115.0
54.0369	707938.0
54.038502	174179.203125
56.049198	3356590.0
56.052799	526135.375
61.652302	98909.789062
69.008301	116583.296875
71.023598	400566.5
81.044296	4287870.0
81.0504	489094.1875
82.028397	1901462.0
82.034401	203047.0
82.381699	104357.296875
83.059998	4823338.0
83.066299	528920.1875
84.253601	111387.796875
89.7286	108803.398438
93.036697	188901.296875
102.114799	110489.703125
108.055199	3682824.0
108.064102	266290.40625
109.0392	10529350.0
109.048599	769594.6875
109.052803	311533.1875
111.931999	138656.203125
114.239799	102624.0
126.065903	57328472.0
126.077301	3348145.0
126.0821	2039310.0
127.0504	192570.203125
173.476807	282357.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122548
PEPMASS=126.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methylcytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc([nH]c1=N)O
INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122548
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122548
SCANS=5859
54.0336	3193086.0
54.0369	581113.375
56.049301	3397586.0
56.0527	626152.3125
67.041496	136106.796875
71.023697	461556.3125
71.028503	147927.09375
81.044403	3710753.0
81.0504	435892.59375
82.028503	1722585.0
82.034401	210590.09375
83.060097	4525415.0
83.066299	540188.3125
93.036201	349237.09375
93.042397	111449.601562
108.055298	3654467.0
108.064201	287384.90625
109.039299	9856400.0
109.048698	802190.625
109.052902	302324.1875
126.066002	44711060.0
126.0774	2800052.0
126.082298	1567928.0
127.050598	212067.09375
138.053802	103707.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122550
PEPMASS=126.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methylcytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc([nH]c1=N)O
INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122550
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122550
SCANS=5860
54.0336	2070740.0
54.0369	398243.8125
56.049301	2145778.0
56.052799	401735.5
66.975601	79128.632812
71.023697	342943.0
75.026001	176138.296875
81.044403	2455092.0
81.050301	280566.8125
82.028397	1116088.0
82.034401	142724.09375
83.060097	3374435.0
83.066299	391428.59375
93.036301	308143.59375
103.399399	68641.03125
108.055298	2460100.0
108.064201	252348.203125
109.039299	7243359.0
109.048698	579354.6875
109.052902	228215.703125
126.065903	36915020.0
126.0774	2253542.0
126.082199	1315383.0
127.050003	147203.703125
129.328598	83385.1875
148.890793	81752.6875
173.496994	134894.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122551
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3709 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)c1cccnc1
INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122551
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122551
SCANS=5861
51.022701	6250749.0
52.018002	5021542.0
52.030602	10852620.0
52.0336	2231717.0
53.038399	5457563.0
54.788601	865499.625
56.049599	937695.3125
65.038498	2095430.0
66.877197	1009491.0
67.041702	2367593.0
67.045502	994619.125
67.054199	1553959.0
68.049202	8633910.0
78.0336	21614670.0
78.0392	2533239.0
79.041397	102807200.0
79.047203	12259380.0
79.050003	3307965.0
80.049202	17588680.0
80.055099	2384710.0
82.065002	1438161.0
92.0494	2399190.0
93.056999	4397213.0
93.566002	939344.8125
94.064697	3553096.0
95.036102	4528655.0
96.044098	318423808.0
96.051804	30781010.0
96.055298	11475570.0
106.028503	2889268.0
108.044098	34117340.0
108.0532	3024048.0
109.051903	4185938.0
110.059799	10327110.0
124.039001	30996320.0
124.050003	2165802.0
138.054794	874884224.0
138.067902	49915060.0
138.073395	29783420.0
140.034805	1738882.0
154.049606	6953975.0
155.408096	1112849.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122553
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3709 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)c1cccnc1
INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122553
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122553
SCANS=5862
50.015202	1805028.0
51.022701	5831472.0
52.017899	5793239.0
52.030602	12327870.0
52.0336	2795627.0
53.0383	4756340.0
68.049103	9268408.0
78.033501	22139680.0
79.041397	111497400.0
79.047096	12758200.0
80.049103	21846970.0
82.064697	1914080.0
88.247803	1369038.0
93.057503	3277999.0
94.0653	2976954.0
95.036102	5883476.0
96.043999	347644992.0
96.051697	33041110.0
96.055199	12313720.0
98.568298	1571300.0
106.028503	4219419.0
108.043999	35399280.0
109.0522	3283157.0
110.059799	11086600.0
124.039001	33640600.0
138.054703	1012161984.0
138.067703	56468968.0
138.073303	35025260.0
140.034393	2218767.0
154.049606	8230355.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122555
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3709 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)c1cccnc1
INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122555
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122555
SCANS=5863
51.0228	5755747.0
52.018101	5154558.0
52.030602	11292960.0
52.0336	3963788.0
53.038502	4201865.0
53.040901	1716480.0
62.752998	1847110.0
65.038597	4149138.0
67.041702	3473736.0
67.054298	2295567.0
68.049301	6878141.0
78.033501	20102380.0
78.038902	2786856.0
78.654701	1955341.0
79.041397	93635056.0
79.047203	11835970.0
80.049202	16885360.0
86.306396	1710683.0
92.0494	2068898.0
93.057602	2891860.0
94.064903	2871977.0
95.036201	6276641.0
95.042397	1890316.0
96.043999	323595200.0
96.051804	31358170.0
96.055298	11043420.0
105.6493	1796244.0
106.028603	3705001.0
108.044098	35468800.0
109.052101	4994052.0
110.0597	12129510.0
124.039001	31945110.0
138.054703	906562112.0
138.067795	52691368.0
138.073395	29167770.0
154.049896	5557101.0
162.530807	1676241.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122556
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3709 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)c1cccnc1
INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122556
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122556
SCANS=5864
51.0228	4116111.0
51.0252	2633519.0
52.0182	3154637.0
52.030602	7335466.0
53.038601	2590214.0
67.054001	2303917.0
68.049202	5225346.0
78.033501	12882940.0
79.041298	61467880.0
79.047096	7304580.0
80.049103	11675750.0
93.057297	1877909.0
95.036499	2984637.0
96.043999	212979296.0
96.051697	19942930.0
96.055298	8321351.0
103.8153	1817772.0
106.028397	2406168.0
108.043999	24844770.0
109.052399	2703405.0
110.059898	5993924.0
124.038902	20677770.0
138.054703	534523008.0
138.067902	29336450.0
138.073303	18740790.0
154.049606	4283030.0
154.332199	1515485.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122558
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3709 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)c1cccnc1
INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122558
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122558
SCANS=5865
51.0126	1095737.0
51.0229	1662249.0
52.0182	2205448.0
52.030701	3717700.0
52.0331	1535932.0
53.038601	1444047.0
67.054298	1171920.0
68.049301	3587228.0
68.053101	1844214.0
78.0336	7383733.0
79.041397	35817980.0
79.047203	3995961.0
80.049202	5382427.0
94.0653	1204690.0
95.0364	1339349.0
95.959099	1002784.0
96.044098	123685600.0
96.051804	11258830.0
96.055397	4451020.0
104.215897	1061774.0
106.029099	1748353.0
108.044098	16319030.0
109.052498	2014533.0
110.059799	4178622.0
124.039101	11921700.0
138.054794	340450400.0
138.067902	18598500.0
138.073395	11144570.0
154.049805	2983967.0
159.253799	1086317.0
179.449005	1036932.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122560
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3709 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)c1cccnc1
INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122560
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122560
SCANS=5866
58.418701	10365.730469
71.232101	10404.400391
74.041397	10409.370117
94.065102	20185.619141
94.071098	10521.269531
96.044098	104013.601562
106.880203	10637.780273
108.044098	116068.5
110.059799	21357.830078
111.166901	10683.019531
124.038902	66380.257812
138.054794	522770.09375
138.067505	25898.849609
173.496597	22192.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122562
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3709 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)c1cccnc1
INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122562
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122562
SCANS=5867
51.0229	405900.59375
52.018101	536456.3125
52.030602	817689.125
53.038399	382812.90625
65.038498	222775.5
67.041496	393755.5
67.0541	189789.59375
68.049202	1007268.0
78.0336	2700655.0
79.041397	8078900.0
80.049301	1421653.0
81.281898	132330.40625
92.049301	152111.0
93.057198	361234.1875
94.027901	130799.296875
94.065002	331645.3125
95.036201	412679.5
96.044098	26047320.0
108.044296	2988106.0
109.052002	254057.90625
110.060204	365961.59375
119.060097	487537.3125
124.0392	2108251.0
138.054794	43697560.0
144.471893	140755.0
154.049698	301871.90625
173.517197	312185.6875
179.081497	169845.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122564
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3709 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)c1cccnc1
INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122564
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122564
SCANS=5868
50.015099	170018.5
51.0229	358702.3125
52.018101	422073.3125
52.030602	973216.625
52.5644	110500.5
53.038502	371890.3125
65.038498	219655.90625
65.446503	115883.398438
67.041496	243359.0
67.0541	162370.203125
67.995102	110116.898438
68.049301	810612.375
72.3564	109069.0
78.0336	2470303.0
79.041397	7874447.0
80.049301	1225357.0
92.049301	143533.203125
93.057297	267028.59375
94.0653	293974.8125
95.0364	400253.40625
96.044098	23093070.0
106.029099	144963.09375
108.044197	2535482.0
109.0522	204966.5
110.059898	372677.40625
119.060204	442506.3125
120.3592	97156.703125
124.039101	1981372.0
138.054794	41722180.0
154.050095	216184.59375
159.654007	111588.796875
186.102295	131947.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122566
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3709 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)c1cccnc1
INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122566
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122566
SCANS=5869
50.0149	104073.703125
51.022701	434091.5
52.017899	405367.09375
52.030499	862860.375
53.038399	356414.1875
65.0382	144392.203125
67.041397	187005.296875
67.054001	194067.5
67.792603	99739.523438
68.049103	943649.375
78.033501	2429909.0
79.041298	7220774.0
80.049103	1205646.0
85.956299	123494.101562
92.049599	190126.40625
93.056999	246590.796875
94.065002	217540.796875
95.036102	401436.59375
95.927399	101794.5
96.043999	21578230.0
96.561699	100507.296875
106.028297	230630.09375
108.043999	2591149.0
109.052101	230305.703125
110.059799	404751.8125
119.060097	421601.09375
119.533203	114871.398438
124.039001	1928883.0
138.054596	42235488.0
154.049103	273768.09375
163.693695	103240.398438
171.980301	125034.398438
173.517197	220829.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122568
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3709 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)c1cccnc1
INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122568
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122568
SCANS=5870
51.0229	395572.3125
52.018002	275089.8125
52.030602	853351.875
53.038399	381685.6875
65.0382	165468.09375
67.041397	227239.90625
67.0541	121016.796875
68.049202	786495.125
77.342499	110755.101562
78.0336	2317697.0
78.0382	162303.5
79.041397	7021267.0
80.049202	1026007.0
92.0494	113463.0
93.056801	331096.40625
94.064598	234795.5
95.036301	377739.1875
95.918701	125585.0
95.925499	119258.101562
95.9328	143414.796875
96.044098	21263920.0
96.152496	122676.203125
96.159203	196583.203125
96.166199	143486.0
106.0289	177695.5
108.044197	2359569.0
108.051498	152217.703125
109.0522	302329.90625
110.059998	334404.0
112.038696	120325.898438
119.060204	420675.90625
124.0392	1843511.0
137.839005	174596.09375
137.850494	303703.1875
137.862701	215576.703125
137.873703	105857.203125
138.054703	40912300.0
138.241196	220166.40625
138.253204	218361.5
138.265396	252059.09375
138.276703	158298.703125
154.050003	338966.6875
164.296707	105199.601562
173.5168	154481.40625
205.101196	103378.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122569
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3709 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)c1cccnc1
INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122569
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122569
SCANS=5871
50.014999	48721.390625
51.0228	319880.3125
52.018002	247825.296875
52.030602	488853.09375
53.038399	226521.0
55.053799	8053.660156
56.049301	24647.740234
65.0383	101846.703125
67.041397	94112.601562
67.044601	9951.80957
67.054001	86922.671875
68.049301	276265.0
78.0336	1888221.0
79.041397	3649471.0
80.049202	607120.875
81.056702	10362.280273
82.065002	36845.898438
82.259003	7686.169922
92.049301	61769.449219
92.740799	9745.0
93.056999	116180.0
94.028397	29833.070312
94.064903	119319.796875
95.0364	175566.59375
95.048698	20322.240234
95.7826	12095.129883
96.044098	9602685.0
96.306602	9863.099609
98.048203	15330.860352
106.028603	119137.898438
108.044197	1159322.0
108.667	8684.019531
109.052002	118578.101562
110.059799	179743.203125
110.067299	12084.25
111.0308	9572.419922
112.038803	10853.150391
119.060204	99062.890625
120.044098	8820.400391
122.023499	12706.589844
124.0392	906157.6875
136.039093	30157.179688
137.603104	23728.759766
138.054703	19655750.0
138.318695	10756.610352
138.507996	22959.050781
140.033798	36023.5
154.049805	130929.296875
173.499695	10175.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122571
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3709 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)c1cccnc1
INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122571
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122571
SCANS=5872
72.438301	116478.898438
99.9132	128876.601562
111.599098	122574.703125
138.054596	192296.296875
178.253006	135746.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122574
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3709 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)c1cccnc1
INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122574
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122574
SCANS=5873
52.384998	7417.839844
94.064903	9912.05957
95.801598	7590.129883
96.044197	38866.011719
108.044197	49937.320312
110.059601	12129.150391
110.844101	10562.019531
124.0392	40250.359375
138.054794	79750.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122576
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kojic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(occ(c1=O)O)CO
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122576
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122576
SCANS=5874
51.022701	297840.09375
51.0257	64443.5
53.0383	88311.25
53.041	31015.160156
55.017601	484806.8125
55.020901	96801.078125
56.429699	32589.560547
57.033298	99627.976562
59.0494	41150.28125
67.017601	80616.726562
67.0215	32681.410156
68.025299	86695.367188
68.996902	96418.796875
69.033096	1814934.0
69.037903	252954.09375
71.012398	169210.59375
73.028503	56898.929688
79.017502	171509.0
81.033203	54791.289062
83.012497	208629.09375
85.028397	68390.539062
86.036499	31441.390625
87.007797	61420.828125
95.012604	75520.796875
96.020203	168178.296875
97.028	1759755.0
97.035896	150482.09375
98.496902	26753.849609
113.022903	1102265.0
113.0326	89070.132812
114.031601	65608.007812
115.038803	45375.121094
125.022903	134238.0
126.030899	191991.09375
143.0336	18940780.0
143.047302	997509.625
143.053207	638042.0
173.495804	74513.421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122577
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kojic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(occ(c1=O)O)CO
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122577
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122577
SCANS=5875
51.0228	280564.40625
53.038502	103575.601562
55.017601	527755.375
55.020901	98021.632812
56.910801	33391.460938
57.033298	141576.296875
59.049198	45887.519531
61.146301	37598.46875
63.502499	33308.691406
67.017601	120551.898438
68.025597	89209.507812
68.996902	106412.398438
69.033203	2068045.0
69.037903	280603.1875
69.040199	85631.726562
71.012497	161173.09375
73.028198	76029.546875
74.026299	39495.820312
79.017601	134640.5
79.022598	41515.769531
81.033401	60751.761719
83.012398	300037.1875
85.028198	95336.90625
87.008102	49959.128906
87.207901	37491.679688
94.466103	33874.089844
95.012604	66141.390625
96.020203	156454.5
97.028099	1975641.0
97.035896	183810.796875
113.023003	1087336.0
114.031197	69403.679688
115.038696	68202.476562
125.023003	190878.5
126.030899	234425.203125
141.869095	41877.789062
143.033707	20420030.0
143.047394	1084424.0
143.053207	684566.625
143.913406	46846.421875
151.970703	39738.910156
165.4897	39752.179688
192.518707	47911.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122579
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kojic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(occ(c1=O)O)CO
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122579
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122579
SCANS=5876
51.022701	242991.09375
53.038502	81124.320312
53.0411	40973.339844
55.017601	466890.09375
55.020901	102491.703125
57.033298	105837.601562
67.017601	99442.296875
68.025398	96039.0625
68.029198	40168.730469
68.996902	100628.5
69.033096	1616937.0
69.037903	233441.703125
69.040298	61097.058594
71.012497	128907.0
71.016602	53433.300781
73.028099	82026.34375
79.017502	139898.0
81.033302	58682.5
83.012398	236011.203125
85.028297	80854.8125
87.008102	39620.699219
95.012703	82887.59375
96.020203	183214.90625
97.028099	1724887.0
97.035896	165840.5
113.022903	1017783.0
113.0326	83161.328125
114.030998	49407.449219
115.038803	69096.382812
125.0233	123181.296875
126.030998	227242.296875
143.033707	17613430.0
143.047501	1003777.0
143.053299	559964.0
162.284393	38073.878906
173.476898	91674.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122581
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kojic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(occ(c1=O)O)CO
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122581
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122581
SCANS=5877
50.7607	38127.980469
51.0228	234696.59375
53.038399	141609.296875
53.0411	74094.40625
55.0177	417942.90625
55.021	71659.101562
57.033401	118733.101562
57.0364	45295.121094
59.049301	41754.480469
62.586399	35079.839844
67.017998	65959.96875
68.025703	89724.46875
68.997101	89945.078125
69.033203	1692581.0
69.037903	225795.296875
69.040398	65387.101562
71.012604	120505.796875
71.016296	37685.210938
73.028503	50065.128906
79.0177	121675.203125
79.023003	34857.949219
83.012497	217175.0
85.028503	60030.03125
87.007698	63931.828125
95.013	82886.117188
96.020302	153988.796875
97.028198	1625072.0
97.036003	155029.203125
97.6371	38603.980469
98.035797	37101.410156
113.023102	971631.375
113.032799	90606.859375
114.0317	65154.421875
114.747498	39742.648438
115.039497	41044.148438
125.023399	120190.601562
126.030998	233526.703125
143.033798	16464460.0
143.047501	852893.3125
143.053406	571925.0
165.051498	34892.460938
166.9431	38245.859375
167.891296	48535.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122582
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kojic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(occ(c1=O)O)CO
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122582
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122582
SCANS=5878
51.0228	177978.40625
53.038502	78430.070312
55.017601	333174.09375
55.021	46838.191406
55.501301	34836.660156
57.033501	71206.351562
57.036301	36068.0
57.5709	30087.660156
67.017799	66408.84375
68.025703	74799.703125
68.996902	86438.90625
69.0009	41509.140625
69.033203	1295651.0
69.038002	176612.40625
71.012398	108157.5
71.016403	33724.851562
73.028503	45705.179688
75.374603	34198.03125
79.017998	64460.089844
81.033401	55215.859375
83.012398	152085.796875
85.028198	92769.40625
85.033302	37290.871094
95.012901	66188.570312
96.020897	73423.742188
97.028099	1198363.0
97.035698	107080.898438
100.435303	30228.599609
113.023003	901100.875
113.0327	73597.203125
114.030296	41845.660156
125.023003	139488.5
126.030998	176047.703125
143.033707	11998570.0
143.047501	606598.375
143.053207	405396.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122584
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kojic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(occ(c1=O)O)CO
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122584
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122584
SCANS=5879
55.2178	268556.40625
69.033203	3480713.0
73.211998	228283.703125
73.699097	235010.703125
97.028198	3570131.0
97.035797	314385.8125
98.348396	224318.5
99.678902	247776.5
125.023102	705356.8125
143.034103	728298.125
189.918198	247335.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122586
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kojic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(occ(c1=O)O)CO
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122586
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122586
SCANS=5880
69.033203	3815415.0
69.037903	600675.375
70.504997	219355.09375
81.033302	228028.40625
87.000397	236250.296875
97.028099	4248169.0
97.035797	446673.59375
113.023697	410344.8125
125.023399	704312.6875
143.033707	870916.875
167.377594	228594.296875
200.497406	229925.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122588
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kojic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(occ(c1=O)O)CO
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122588
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122588
SCANS=5881
60.035801	305226.6875
66.038498	271307.6875
69.033203	3606795.0
69.037804	544246.375
83.012901	337785.40625
97.028	3913104.0
113.023598	297406.0
125.023102	1178346.0
143.0336	933080.125
151.856094	268398.59375
199.317093	281777.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122590
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kojic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(occ(c1=O)O)CO
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122590
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122590
SCANS=5882
69.033203	3366672.0
69.037903	472881.8125
83.012299	260991.703125
97.028198	3444712.0
113.023003	263036.1875
125.0233	695200.1875
126.752998	239492.09375
143.033798	791912.125
207.164597	257738.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122592
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Kojic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(occ(c1=O)O)CO
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122592
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122592
SCANS=5883
65.079803	240230.203125
69.033203	2651587.0
69.037903	594599.875
97.028099	3380087.0
97.035698	390983.09375
108.465103	260919.90625
125.023598	707005.5
143.0336	841999.0
173.476593	416787.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122593
PEPMASS=174.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Quinolinecarboxylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(n2)C(=O)O
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122593
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122593
SCANS=5884
50.0154	160489.296875
51.023102	248136.0
75.022797	580843.625
77.038498	306259.40625
91.053902	1350523.0
91.060799	151120.703125
95.048698	3492916.0
95.056503	365170.40625
101.0383	1066525.0
102.0336	202244.40625
105.044403	2200948.0
119.048798	2354610.0
119.058998	157202.40625
120.044403	186435.296875
127.041298	290875.40625
128.049194	73166760.0
128.060898	4994327.0
128.065994	2432740.0
129.044403	11577840.0
129.056503	880355.3125
129.0616	193549.703125
130.039795	782367.1875
145.052094	228247.5
146.059799	149495600.0
146.074097	8415156.0
146.080002	4873377.0
148.063797	266701.5
153.491806	118604.101562
160.075607	1627840.0
171.498901	99992.929688
173.475693	224659.5
174.054703	69643800.0
174.072998	3270471.0
174.080902	2167446.0
182.284698	109828.898438
188.072205	175983.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122595
PEPMASS=174.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Quinolinecarboxylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(n2)C(=O)O
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122595
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122595
SCANS=5885
51.023201	427056.40625
60.614799	292208.3125
72.007698	318171.3125
75.022697	934015.0
80.014702	286872.8125
91.053902	1817996.0
95.048798	6086332.0
95.056198	536879.5
100.522499	293312.8125
101.038399	1384984.0
105.044403	4029633.0
119.048798	4505340.0
119.059097	387975.90625
127.042801	345180.3125
128.049194	122888304.0
128.060898	7574475.0
128.065994	4452853.0
129.044495	18950710.0
129.056396	1212380.0
129.6633	360471.90625
130.039795	1265238.0
146.059799	245797504.0
146.074005	12541890.0
146.079895	8452440.0
148.063904	701057.6875
160.075394	2777314.0
174.054794	110990896.0
174.072998	4919222.0
174.081207	3469535.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122597
PEPMASS=174.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Quinolinecarboxylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(n2)C(=O)O
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122597
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122597
SCANS=5886
51.0233	468874.90625
55.9034	460311.5
73.180702	488504.40625
75.022697	1240527.0
75.027199	482823.8125
77.038597	644848.125
91.053902	2106090.0
95.048798	6359993.0
95.056297	646965.3125
101.0383	1631989.0
105.044296	3410557.0
105.903702	419438.0
119.048798	3543226.0
127.041702	613933.875
128.049194	125061296.0
128.060898	7555962.0
128.065903	4348914.0
129.044403	17689700.0
129.056702	1189810.0
130.039795	1607992.0
145.053406	447292.40625
146.059799	250205200.0
146.074097	12249310.0
146.079803	8550215.0
148.063995	599720.625
160.075394	2198095.0
174.054703	113985200.0
174.072906	4728116.0
174.080994	3607426.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122598
PEPMASS=174.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Quinolinecarboxylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(n2)C(=O)O
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122598
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122598
SCANS=5887
52.7663	481700.8125
58.251801	451722.3125
64.0569	421880.0
75.022797	836000.5
77.039101	616442.875
91.053902	1761501.0
95.048798	4049724.0
97.2612	456857.40625
101.038597	1326538.0
105.044296	3078650.0
119.048798	3280840.0
128.049194	103241400.0
128.061005	6185241.0
128.065903	3600733.0
129.044495	15462830.0
129.055893	819739.875
130.040497	556159.875
146.059799	193073408.0
146.074005	9523049.0
146.079895	6688231.0
160.075394	2282099.0
174.054794	82490176.0
174.072906	3865787.0
174.0811	2421941.0
193.8591	473038.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122600
PEPMASS=174.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Quinolinecarboxylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(n2)C(=O)O
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122600
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122600
SCANS=5888
65.909897	389999.6875
75.023102	509904.59375
75.027901	357133.40625
85.952904	351441.09375
91.0541	1144410.0
95.048798	2471160.0
101.038498	1020288.0
105.044296	2053189.0
119.049004	2427278.0
128.049301	72725376.0
128.061005	4364615.0
128.065994	2632755.0
129.044495	10571210.0
129.055893	636412.125
130.039795	1045773.0
146.059906	138220000.0
146.074097	6949693.0
146.080002	4747144.0
156.581802	343839.5
160.076004	1526996.0
161.792206	407339.0
174.054901	59964380.0
174.073105	2504235.0
174.081406	2085755.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122602
PEPMASS=174.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Quinolinecarboxylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(n2)C(=O)O
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122602
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122602
SCANS=5889
51.022999	27937.630859
67.456703	8644.790039
74.015701	8912.75
75.022797	132918.203125
76.0308	9309.209961
77.038399	305296.5
77.240799	8562.620117
90.170197	8085.759766
91.0541	401661.1875
92.049301	13528.490234
95.049004	757941.875
101.038498	727538.0
102.033699	41623.0
105.044701	333785.59375
118.064301	11919.69043
119.049103	576570.375
120.044197	40117.238281
127.041801	61361.941406
127.6464	18102.880859
127.656097	13586.730469
128.049393	14638270.0
128.260498	18995.990234
128.445297	11913.19043
129.044693	1547484.0
130.039993	135022.0
142.065201	23906.990234
145.051895	31218.269531
145.568497	17508.140625
145.582108	15506.080078
145.784195	8733.280273
145.812607	14915.849609
145.824997	14540.419922
146.059998	24852310.0
146.273804	11069.660156
146.316498	29378.480469
146.540604	15754.379883
146.554092	15912.339844
147.064194	28983.179688
148.064407	50075.960938
156.044693	33682.070312
169.076294	139733.0
173.517899	10628.700195
174.055206	5946193.0
202.078796	841.669983
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122604
PEPMASS=174.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Quinolinecarboxylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(n2)C(=O)O
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122604
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122604
SCANS=5890
50.015598	9115.19043
51.023102	37733.828125
74.015602	14670.160156
75.022903	144476.203125
77.038597	347220.0
84.645897	8378.0
91.054298	434407.8125
94.929001	9662.879883
95.049103	801105.625
101.038597	783294.0
102.033997	52569.371094
105.0448	321589.0
118.065002	23801.759766
119.049301	611293.6875
120.044601	40557.78125
127.041901	70855.320312
127.647202	19478.810547
127.8134	12848.089844
127.824303	20687.160156
127.836502	27842.039062
127.848099	74078.132812
127.862297	168333.90625
127.878502	66061.523438
127.891403	18462.470703
127.925903	10003.129883
127.9384	15895.849609
128.049698	15175420.0
128.167496	14672.480469
128.204697	19225.0
128.229294	130214.296875
128.244995	124766.0
128.258194	45426.121094
128.270096	41985.929688
128.281494	16622.880859
128.292603	11422.379883
128.443893	10638.240234
128.453796	22200.970703
128.856094	13924.19043
129.044907	1587694.0
129.227493	9241.320312
129.241394	11070.570312
130.040207	122052.601562
136.843002	7871.680176
142.065704	21596.869141
145.052307	24086.230469
145.569305	29491.310547
145.583405	17993.109375
145.758408	13518.910156
145.772598	20017.210938
145.785599	33374.761719
145.800201	49367.648438
145.814606	118911.398438
145.832199	260080.09375
145.851593	98031.929688
145.865997	31264.789062
145.894608	13288.919922
145.909805	16231.759766
145.925293	20202.589844
146.060303	25715640.0
146.203796	26334.380859
146.247498	33030.121094
146.260895	19705.300781
146.279297	210003.5
146.298203	191238.90625
146.314194	68844.882812
146.328506	65001.53125
146.342697	31064.189453
146.3573	15310.80957
146.553894	28055.789062
147.064896	33036.839844
148.064804	42955.289062
153.253998	10003.75
156.044693	15597.959961
169.076508	145046.40625
173.515396	11733.30957
173.716003	11536.259766
173.736099	26880.029297
173.759293	49278.078125
173.782898	22586.400391
174.055496	5885255.0
174.3396	38313.941406
174.365204	38254.191406
174.385895	14927.280273
174.405304	14459.730469
202.078293	565.98999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122605
PEPMASS=174.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Quinolinecarboxylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(n2)C(=O)O
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122605
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122605
SCANS=5891
50.015701	10320.5
51.022999	36940.898438
51.609402	9038.610352
63.023399	14836.30957
64.920197	8044.879883
70.334396	8270.610352
74.0158	12681.950195
75.022797	136299.703125
75.517403	9287.980469
75.842499	8035.339844
76.018997	10208.379883
77.038399	329289.0
83.293999	8424.099609
91.0541	431942.0
95.049004	783291.125
101.038498	748999.875
102.033798	34822.800781
105.044701	348303.0
118.065201	18491.830078
119.049103	602114.3125
120.044197	46436.980469
127.041603	66909.046875
127.157799	9695.0
128.049393	14929810.0
129.044693	1588979.0
129.054306	28425.199219
129.061493	15033.849609
130.039993	136643.0
142.065598	29459.220703
145.052094	24335.830078
145.569397	14840.25
145.582001	12197.780273
146.059998	25581220.0
146.319	18210.720703
146.553406	12292.280273
147.064606	27232.460938
148.064407	44666.648438
156.044205	30169.710938
169.076202	145916.40625
174.055206	6107047.0
202.077606	621.47998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122607
PEPMASS=174.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Quinolinecarboxylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(n2)C(=O)O
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122607
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122607
SCANS=5892
50.698601	8667.150391
51.022999	46941.078125
59.3922	8056.339844
62.015499	7766.299805
62.753399	8507.530273
63.023499	9847.259766
74.015503	9571.049805
75.0186	8953.0
75.022797	142246.5
77.038399	323758.3125
80.581703	8221.549805
91.0541	419193.90625
95.049004	879266.625
101.038498	794052.875
101.046799	20506.220703
101.421997	8741.290039
102.033699	47803.960938
105.044701	388640.09375
118.064903	19395.529297
119.049103	633448.3125
120.044296	49076.0
127.041901	64523.050781
127.655701	12318.450195
127.844101	9338.830078
128.049393	15114490.0
128.259796	14650.410156
129.044693	1600072.0
130.0401	120954.601562
142.065704	21325.480469
145.051605	21080.0
145.579193	16232.730469
145.811996	14835.160156
145.818604	8453.759766
146.060104	24568610.0
146.3172	21178.580078
147.064896	22290.720703
148.064606	51681.070312
156.044693	24206.439453
169.076294	143641.0
174.055298	5984576.0
202.077896	807.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122609
PEPMASS=174.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Quinolinecarboxylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(n2)C(=O)O
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122609
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122609
SCANS=5893
51.0229	45618.71875
75.018402	10031.959961
75.022697	146531.5
76.018501	11670.30957
77.0383	339346.90625
80.278099	10476.379883
91.053902	427828.6875
95.048798	852162.8125
101.0383	797250.6875
102.033501	49994.46875
105.044502	382356.6875
118.064499	15615.129883
119.048897	634201.875
120.044197	38163.21875
127.041603	55627.789062
127.847603	10989.099609
128.049194	14653190.0
128.258698	7968.720215
129.044495	1602619.0
130.039795	140945.296875
142.065094	20338.730469
145.051407	18461.740234
145.813202	17856.939453
145.853302	9898.80957
146.059799	23287360.0
146.300705	8214.610352
146.312393	17729.779297
146.325104	11352.879883
147.064102	23295.130859
148.064194	42506.300781
156.044296	25845.449219
169.076096	127778.0
173.5159	11410.929688
174.054901	5496813.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122610
PEPMASS=174.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Quinolinecarboxylic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(n2)C(=O)O
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122610
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122610
SCANS=5894
63.169102	7392.399902
74.775002	8764.919922
75.729401	8676.019531
77.0392	9646.629883
84.447701	9513.759766
105.238503	8951.400391
120.863297	9873.280273
127.042297	15072.089844
128.049698	363608.0
129.057999	42805.609375
146.059692	2011009.0
156.044098	1074580.0
169.075607	16692.800781
173.045898	14761.610352
173.427902	23942.869141
173.513794	12664.820312
174.054504	34901740.0
174.683899	29301.390625
175.058899	26980.259766
176.058594	75546.257812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122612
PEPMASS=174.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Quinolinecarboxylic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(n2)C(=O)O
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122612
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122612
SCANS=5895
62.1838	6760.870117
71.035698	8708.150391
75.023499	8317.799805
106.916901	8649.0
127.042801	19246.449219
128.049698	341519.5
129.058594	36914.089844
146.059692	1992815.0
148.450897	9562.790039
156.044205	1050803.0
169.075195	16269.280273
173.047501	17685.0
173.414795	38333.429688
173.434006	32347.419922
173.679504	10213.209961
174.054596	33354780.0
174.678696	23992.400391
174.698196	43171.25
175.0578	48333.851562
176.058701	65150.28125
197.070404	10275.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122614
PEPMASS=174.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2-Quinolinecarboxylic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(n2)C(=O)O
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122614
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122614
SCANS=5896
50.099201	8560.679688
61.212601	8182.459961
65.462196	7908.029785
90.073601	10369.94043
127.0429	14945.790039
128.049805	348085.3125
129.058197	31900.009766
146.059799	2109307.0
156.044296	1072577.0
169.075806	14192.05957
173.046494	13290.769531
173.414703	49530.410156
173.434204	35209.730469
173.751007	19973.220703
173.769897	11288.900391
174.054703	35578940.0
174.348495	13507.5
174.368896	19968.689453
174.678604	37273.699219
174.698593	42263.460938
175.058197	47906.589844
176.058701	66704.867188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122616
PEPMASS=183.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-U - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122616
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122616
SCANS=5897
55.0289	155390.203125
55.0322	28449.939453
58.028599	34281.929688
67.028999	11451.830078
69.008102	60991.25
69.992401	5937.439941
70.039703	204586.796875
70.044502	29761.259766
76.402702	5116.450195
83.024002	13021.599609
84.055199	20940.740234
95.049301	7343.290039
96.018898	165181.796875
96.026497	17370.470703
98.0345	161888.5
98.042297	13100.459961
99.018898	6529.450195
105.033699	12586.139648
105.042999	5068.529785
108.0196	8008.540039
109.004097	8567.780273
124.013901	30229.859375
126.029602	460026.0
126.041199	30105.039062
128.045105	43821.238281
137.045807	6361.970215
138.030701	11686.629883
140.0448	19314.099609
144.040604	10341.870117
145.312302	6739.02002
152.008896	121273.898438
154.908005	10149.049805
155.056107	756117.3125
155.071594	39859.128906
155.077805	22106.359375
168.028702	8070.569824
170.019302	17457.890625
183.051102	2715973.0
183.071396	94746.453125
183.080002	80618.046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122617
PEPMASS=183.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-U - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122617
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122617
SCANS=5898
55.0289	97312.546875
58.0285	27737.320312
58.031399	6823.029785
66.523102	7734.870117
67.029198	9986.219727
69.008102	25793.339844
70.039703	137293.40625
77.095703	8078.740234
83.023903	11169.950195
84.055901	8311.419922
95.049103	16022.610352
96.018898	98813.171875
98.034599	119184.398438
105.0336	14508.410156
108.780502	7771.439941
109.003098	10335.519531
113.033302	8370.049805
116.727898	8207.05957
119.083099	7693.399902
124.014198	19809.439453
126.029602	325305.59375
126.040802	16518.859375
128.045197	34554.441406
138.029999	13736.179688
140.046295	17919.490234
144.041199	11554.480469
152.008804	87005.40625
154.908005	10673.540039
155.056198	539358.8125
170.020706	17282.5
183.051193	1910481.0
183.071304	62947.078125
183.080399	58486.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122619
PEPMASS=183.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-U - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122619
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122619
SCANS=5899
55.028801	44187.160156
55.0322	10249.379883
58.028702	10430.360352
62.756901	5151.140137
63.872501	4558.080078
69.0084	11866.639648
70.039703	58706.640625
84.055702	6380.459961
84.959999	6103.220215
95.049202	8383.299805
96.018898	36298.539062
98.0345	48480.199219
105.033302	14172.259766
124.014297	8207.049805
126.029602	127525.296875
128.045807	11717.419922
138.062302	5892.899902
140.045593	11203.330078
152.009003	33866.679688
154.907394	9327.070312
155.056198	240097.5
170.019699	9492.570312
183.051102	790799.625
183.071396	27799.519531
183.079895	24729.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122621
PEPMASS=183.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-U - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122621
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122621
SCANS=5900
55.028801	13080.790039
55.934502	5684.629883
61.6451	3539.810059
69.008301	4447.629883
70.039597	19920.490234
86.955704	5072.759766
86.963898	4161.430176
90.947601	5353.240234
95.049202	8414.389648
96.018799	18568.080078
98.0345	17547.099609
105.033096	13066.709961
105.044098	5898.580078
119.085098	4162.22998
122.973701	5740.069824
126.029602	44576.609375
134.860703	3599.52002
152.008301	15733.44043
153.132904	3904.780029
154.907303	11107.740234
155.056198	71813.40625
173.4767	7244.77002
176.548492	4010.780029
182.903198	9471.719727
183.051102	285717.3125
183.079895	13968.049805
200.195694	3690.51001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122622
PEPMASS=183.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-U - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122622
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122622
SCANS=5901
56.773998	32483.119141
76.123901	32334.439453
91.721001	34694.859375
98.0345	99866.328125
126.029503	1693740.0
126.040604	111751.101562
140.045395	196710.796875
144.039795	58047.910156
152.008804	492049.0
155.056107	18646930.0
155.071594	932274.375
155.078003	575678.875
162.205093	36957.761719
165.040695	52563.601562
165.757706	36456.289062
170.020004	76518.65625
183.051102	995991.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122624
PEPMASS=183.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-U - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122624
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122624
SCANS=5902
56.180302	96143.59375
93.336304	80384.5625
126.029701	810494.125
128.156097	80980.71875
140.045105	77655.65625
152.009399	259496.5
155.056305	10115460.0
155.071793	487098.3125
155.078201	330199.6875
169.762405	74940.773438
173.498505	168921.59375
183.051193	496203.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122626
PEPMASS=183.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-U - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122626
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122626
SCANS=5903
61.583698	45872.191406
63.164398	40481.699219
126.0308	55261.359375
155.056107	904601.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122627
PEPMASS=183.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-U - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122627
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122627
SCANS=5904
62.9762	6022.339844
67.120399	6670.779785
105.033699	13584.330078
109.725098	6602.919922
155.056107	124893.898438
165.091599	8871.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122629
PEPMASS=190.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-DL-glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122629
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122629
SCANS=5905
52.688099	4855.609863
56.049198	270022.5
56.0527	48932.320312
59.166401	5248.22998
63.797298	6059.890137
84.037697	107516.296875
84.043999	3459176.0
84.0504	393706.3125
84.053299	120866.101562
85.028	44686.898438
85.951202	4809.459961
98.060402	6209.140137
102.054497	659179.625
102.063004	55599.511719
102.066597	22541.0
126.054604	18454.130859
130.049606	3500033.0
130.0616	206093.796875
130.066605	121229.296875
131.034195	9108.05957
144.065201	177120.796875
148.060196	664331.8125
148.074707	31499.529297
148.080597	19810.25
168.981201	5972.009766
172.060196	155022.5
190.070801	43471.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122631
PEPMASS=190.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-DL-glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122631
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122631
SCANS=5906
56.049301	289966.0
56.052799	53347.570312
75.426399	7122.290039
79.269302	7993.850098
84.037903	108947.296875
84.044098	3560715.0
84.050499	409544.59375
84.053497	123639.898438
85.028099	49452.328125
102.054703	667813.625
102.063202	54125.179688
102.067101	23816.759766
126.054901	24369.470703
130.049805	3516303.0
130.061798	210460.09375
130.066895	120521.5
131.033905	8543.910156
144.065399	153650.5
148.060394	627643.6875
148.074493	29013.480469
172.060394	148778.796875
173.499802	15254.94043
190.070999	48319.261719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122633
PEPMASS=190.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-DL-glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122633
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122633
SCANS=5907
56.049301	236944.90625
56.052799	45945.988281
72.328102	8317.389648
84.037804	90869.757812
84.043999	2915542.0
84.0504	343955.59375
84.053398	98785.21875
85.028099	30076.449219
99.243301	9180.030273
102.054604	578038.1875
102.063103	50780.761719
126.054901	22175.150391
126.922203	8419.990234
130.049606	3037597.0
130.061707	189085.59375
130.066696	100438.796875
144.065201	149320.09375
148.060196	592845.875
148.074295	27510.400391
171.980194	8891.769531
172.060303	119879.601562
173.474197	14034.139648
180.666199	8995.879883
190.070602	30544.689453
190.461105	7911.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122634
PEPMASS=190.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-DL-glutamic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122634
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122634
SCANS=5908
56.049301	185871.09375
56.0527	32250.660156
56.1423	7940.740234
84.037804	67251.84375
84.044098	2128820.0
84.0504	248054.703125
84.053398	75662.5625
85.028099	26331.640625
85.033501	12824.459961
86.829002	9136.139648
102.054604	393283.5
102.063103	33612.308594
126.055	18119.949219
130.049606	2193922.0
130.061707	135099.0
130.066696	72497.046875
141.383102	7855.629883
144.065201	102191.898438
148.060196	381254.3125
148.074295	20299.109375
172.060196	89911.65625
173.495605	17835.660156
190.070999	29936.619141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122636
PEPMASS=190.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-DL-glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122636
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122636
SCANS=5909
56.050098	10186.450195
84.044601	130820.101562
85.052803	27717.400391
85.936699	8415.700195
95.053497	7845.439941
102.054703	87687.023438
126.054802	25063.880859
127.065201	8730.209961
130.049805	11140380.0
130.061798	664689.5
130.066803	381428.40625
144.065399	384492.90625
148.060394	800749.875
148.074799	41028.820312
154.049896	32153.490234
172.060394	18083310.0
172.078506	783679.625
172.086395	551693.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122638
PEPMASS=190.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-DL-glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122638
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122638
SCANS=5910
53.4576	8526.959961
56.050098	8688.360352
84.044502	142822.796875
85.052696	19282.849609
102.054703	99637.40625
108.130699	8935.290039
126.055901	18927.919922
130.049698	11918420.0
130.061707	747625.1875
130.066803	405123.8125
132.427597	9128.990234
144.065308	413012.6875
146.336197	9365.94043
148.060303	785141.8125
148.074402	40649.601562
148.080902	27763.900391
154.0495	23887.25
171.403305	11473.009766
172.060303	18753060.0
172.078506	845952.125
172.086395	569388.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122640
PEPMASS=190.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-DL-glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122640
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122640
SCANS=5911
54.814701	75545.546875
75.6278	64396.460938
77.306099	58108.550781
84.044403	215715.296875
102.055397	79934.742188
120.7276	63565.941406
130.049698	15841720.0
130.061798	914666.375
130.066803	557300.3125
132.457596	66240.0
144.065308	525009.1875
148.060394	1118668.0
148.074905	81216.273438
160.402298	81183.046875
172.060394	32338450.0
172.078506	1361126.0
172.086395	1022494.0
173.496994	108040.203125
176.375198	68599.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122641
PEPMASS=190.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-DL-glutamic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122641
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122641
SCANS=5912
54.825199	65150.628906
55.625801	65740.257812
73.937798	78420.65625
78.109001	81540.0
78.444099	76359.382812
84.044701	118690.5
96.672798	66999.859375
102.054703	128614.5
103.570099	70674.710938
129.616806	68228.28125
130.049606	11086730.0
130.061707	645592.375
130.066803	392420.6875
144.065201	328712.3125
148.060196	682297.625
158.998703	68877.757812
172.060196	23689640.0
172.0784	1046565.0
172.086197	695369.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122644
PEPMASS=409.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amlodipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122644
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122644
SCANS=5913
57.898998	150634.0
74.0597	354871.8125
84.043404	403354.59375
96.043701	320757.0
102.046204	321967.1875
108.836304	151677.59375
115.053299	752347.375
116.061401	265638.3125
124.0382	278737.5
125.014702	185344.09375
128.049301	194793.40625
128.060501	251544.5
129.0439	194133.5
129.704193	157337.203125
137.014008	2633465.0
138.993896	337355.3125
140.025497	273327.3125
140.047897	215407.0
141.068604	174636.09375
142.063995	3003956.0
142.077194	264318.5
143.071793	1713315.0
148.038101	403900.09375
149.014099	4773790.0
151.029694	358787.1875
155.024399	445526.59375
156.043594	151960.5
156.079895	397833.3125
157.087997	345686.1875
160.074295	517560.0
163.029694	799041.125
164.026001	269244.59375
165.008896	5475137.0
170.058807	7757434.0
170.076599	316471.90625
171.061996	258850.5
172.096802	313684.6875
173.495895	407489.3125
175.030594	232569.59375
176.033005	2185189.0
177.008896	582381.375
178.040497	3000219.0
180.080505	309493.1875
181.086899	472717.1875
183.019501	267944.8125
184.074402	1562075.0
185.082306	617779.125
192.020401	165420.5
192.056305	314507.6875
194.095093	197030.59375
196.076096	369128.09375
197.081802	577144.625
204.056198	798917.375
206.035507	14378840.0
206.058105	468741.59375
206.068893	445383.09375
207.039307	259595.09375
207.072495	146505.296875
208.059006	5584375.0
209.082993	348567.40625
212.068695	263100.1875
213.077194	889738.3125
214.042007	268343.40625
216.056702	297218.59375
220.050995	10137460.0
221.0578	183143.296875
224.069107	621554.625
225.077393	507794.8125
226.084793	238270.40625
230.032898	154302.5
230.0793	438849.09375
231.0681	283106.0
232.050995	1777713.0
233.058395	616043.875
234.066895	288030.6875
238.061493	42186540.0
239.064407	646496.625
239.090393	230742.796875
240.101593	172658.0
242.035995	257482.5
243.042694	275523.1875
244.049805	494069.8125
248.045807	3651225.0
250.088303	183696.09375
251.095901	239920.796875
252.063797	199677.59375
252.100204	209146.59375
259.075012	268457.09375
260.045807	2455455.0
266.056885	234982.796875
270.030701	426507.1875
286.061096	606003.125
288.04071	1006825.0
294.087585	23624940.0
295.096497	339796.6875
303.086914	865704.125
306.050201	516909.8125
320.066803	1508045.0
331.083099	251283.59375
332.06601	242931.09375
334.082397	2486284.0
346.084106	247951.0
360.098785	1125287.0
377.124603	6675703.0
392.124207	1183091.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122645
PEPMASS=409.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amlodipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122645
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122645
SCANS=5914
57.972301	171587.40625
72.044296	229099.5
74.059601	325107.0
84.043999	341626.0
96.043999	219986.296875
102.045799	409139.09375
115.053497	669168.8125
116.061401	373368.8125
122.060097	245265.09375
124.0392	207229.0
137.014297	3167199.0
138.993698	646885.6875
140.048492	216856.90625
142.064194	3201873.0
142.674103	182503.09375
143.072006	1789458.0
146.059906	203212.90625
148.038605	443050.3125
149.014297	4767839.0
151.030701	385454.1875
155.024704	596520.3125
156.080994	364830.8125
157.088394	426824.6875
160.074493	567430.375
163.029694	739534.375
164.025803	270872.59375
165.009094	6870703.0
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243.044907	338815.40625
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346.082794	323959.59375
355.8172	225818.90625
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377.124908	6581542.0
378.13089	354375.8125
392.125885	1278079.0
409.15271	246564.90625
412.240692	180840.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122647
PEPMASS=409.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amlodipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122647
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122647
SCANS=5915
58.008801	189691.703125
58.034901	213230.5
72.214897	215620.796875
72.802399	243051.59375
74.059898	255047.09375
96.044502	270753.6875
102.045799	589365.125
115.054001	548601.3125
117.4431	213976.796875
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140.026703	229950.90625
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148.039398	352310.0
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155.025696	454044.5
156.043701	236697.09375
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192.057999	415478.3125
196.075302	628184.6875
197.083206	399512.3125
198.091507	293730.40625
204.0569	942998.8125
206.035904	15850080.0
207.038193	273039.59375
208.059494	6325333.0
209.083801	470166.59375
212.072693	274817.40625
213.077393	1179180.0
214.041504	387738.5
220.051498	10335380.0
224.070404	777575.625
224.109604	205491.203125
225.079895	381169.09375
226.085098	314184.40625
230.0802	572615.375
231.067902	246618.09375
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233.060196	373008.3125
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239.064896	751423.125
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242.036896	403557.0
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244.0522	361655.6875
248.046402	3852577.0
251.096603	278929.90625
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260.0466	2289710.0
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286.061493	600936.1875
288.041199	1168390.0
294.088196	24021670.0
295.09671	377848.8125
303.089386	829983.375
306.053589	465172.90625
320.067596	1622770.0
331.083496	366125.3125
334.083313	2936986.0
360.098694	948411.3125
361.211487	220005.703125
377.125397	6587154.0
384.438385	216243.5
392.124695	1430611.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122649
PEPMASS=409.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amlodipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122649
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122649
SCANS=5916
50.0424	203935.296875
54.3358	203343.203125
74.059898	293443.40625
96.044098	267515.8125
102.0466	282404.0
115.053398	583026.8125
126.054497	303006.0
128.0616	234152.90625
137.014603	2361607.0
138.9944	502045.3125
141.7258	201640.703125
142.064407	2491534.0
142.077499	442588.6875
142.506104	211250.59375
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146.060303	228261.40625
148.038803	489050.6875
149.014496	4095264.0
151.031006	379690.59375
155.025696	405200.1875
156.080505	403422.1875
157.088303	242881.09375
160.075302	474786.59375
163.030106	785641.875
165.009506	4698250.0
165.026001	292233.09375
166.013596	202616.40625
170.059296	8054045.0
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192.057205	419171.09375
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196.076202	357722.09375
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204.056793	557702.8125
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207.039093	262050.703125
208.059601	5524238.0
209.084106	517570.3125
211.053497	294982.6875
212.068893	217461.203125
213.078094	1201911.0
216.059296	248320.09375
220.051697	10722970.0
220.077499	332557.90625
224.071304	535968.8125
225.078201	443738.1875
226.085403	241724.90625
230.080093	316161.8125
232.051804	1512854.0
233.058701	450072.6875
234.069305	313685.8125
238.062302	34693160.0
239.065994	462067.5
240.102097	322207.5
244.050903	579175.8125
248.0466	3813006.0
252.103607	290050.90625
260.046814	2126124.0
262.062592	243465.203125
270.031006	813179.1875
270.062408	231344.796875
285.081909	227480.59375
286.063202	398549.6875
288.041412	898954.125
294.088593	18809980.0
295.094299	257955.5
303.089203	737730.625
306.053711	422424.3125
316.07251	265924.8125
320.067596	1179231.0
326.932312	214263.59375
332.060913	219801.40625
334.08371	3297963.0
346.08429	339994.6875
360.100311	925930.8125
364.169189	290503.90625
377.125702	4799129.0
392.125397	1093002.0
394.968994	239705.0
409.148712	226762.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122651
PEPMASS=409.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amlodipine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122651
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122651
SCANS=5917
50.392899	157034.203125
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84.0438	168515.203125
102.046402	326866.0
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128.061707	226103.90625
131.684204	166803.09375
137.014496	2123476.0
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142.064407	2388209.0
143.072098	1092136.0
148.039093	246871.40625
149.014404	2835816.0
151.031006	359033.90625
155.024796	324563.0
156.081406	259706.09375
157.088303	254924.90625
160.075195	277399.09375
160.424393	155486.09375
163.030106	630834.375
165.009399	4053568.0
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172.097702	298784.8125
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192.057297	300330.90625
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202.104996	287222.6875
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214.041199	300488.3125
216.057007	174400.703125
220.051605	8007448.0
224.070404	300889.1875
225.077393	330368.0
226.085999	201359.0
230.081299	372243.6875
232.051697	1220495.0
233.060699	409186.5
234.067093	193449.90625
238.062103	26136660.0
238.104996	659460.8125
239.067398	370720.0
240.100906	244834.5
243.044006	262059.5
244.051697	339535.0
248.046707	2322346.0
251.096298	199713.0
259.076385	228189.0
260.046509	1461179.0
262.063812	202989.0
270.030487	470928.0
276.076294	179658.203125
286.063599	400799.59375
288.041595	750620.3125
294.088409	14555500.0
303.088898	831846.875
304.914001	193252.5
306.053497	335466.3125
310.089508	185719.796875
320.067688	760430.375
331.088196	204636.796875
334.083588	2226037.0
336.182495	182189.0
346.085205	239902.0
360.100006	758204.375
377.125397	3800386.0
392.125305	700202.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122652
PEPMASS=409.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amlodipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122652
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122652
SCANS=5918
116.799698	604568.8125
172.965302	861463.875
173.496201	2337437.0
188.179199	949089.625
206.037201	1563317.0
238.063004	238257296.0
238.091797	10052530.0
238.104797	7932899.0
239.065598	3315627.0
294.0896	161988800.0
295.092987	3012891.0
377.126587	6113109.0
392.127106	41907768.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122654
PEPMASS=409.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amlodipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122654
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122654
SCANS=5919
163.485703	786909.0
206.037598	1729433.0
229.863907	788013.375
238.063202	269118112.0
238.092194	10966970.0
238.104599	8274293.0
239.066803	3485498.0
258.607208	960609.8125
294.089813	182437408.0
295.092712	3229634.0
377.128113	6004184.0
392.127289	48728040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122656
PEPMASS=409.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amlodipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122656
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122656
SCANS=5920
108.580101	578545.875
146.214401	910300.0
172.098495	1110186.0
206.036499	1126758.0
237.776093	845948.625
238.063095	227827904.0
238.091995	9237355.0
238.104507	6777375.0
239.066193	5168582.0
294.0896	155318896.0
295.092804	3309781.0
295.126312	847941.625
377.127014	5334706.0
392.127014	45147620.0
393.132812	1124889.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122657
PEPMASS=409.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amlodipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122657
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122657
SCANS=5921
136.072998	638725.3125
151.942596	560013.875
173.477402	1473594.0
238.063095	177540304.0
238.092102	7005104.0
238.104599	5349437.0
239.065399	2557720.0
294.089691	121768496.0
295.09259	2445145.0
377.127899	3944393.0
392.127106	29308700.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122659
PEPMASS=409.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amlodipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122659
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122659
SCANS=5922
108.757301	14531.679688
134.764694	14100.280273
142.064194	22981.039062
143.073196	24735.050781
149.0056	19607.599609
149.017395	31820.119141
155.025406	16899.769531
165.0112	40357.851562
170.059494	210591.796875
172.096603	61056.679688
178.041794	55853.148438
202.083893	3204.389893
206.036301	1238271.0
220.052902	37249.269531
237.058395	20436.039062
238.062607	49036180.0
239.065704	245400.09375
288.023193	19545.480469
294.088989	34797840.0
295.092194	177141.203125
320.053711	252489.296875
346.084198	30715.390625
348.082214	352481.59375
360.102509	43127.78125
363.110504	69927.609375
366.092987	103084.601562
377.126495	622156.875
392.126404	6965451.0
393.12851	46463.011719
410.155609	27803.910156
414.418213	25370.939453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122661
PEPMASS=409.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amlodipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122661
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122661
SCANS=5923
108.7612	20598.369141
142.064102	31600.710938
143.0728	20512.560547
149.017593	43702.0
164.027496	23658.349609
165.010605	62219.839844
170.059494	215226.796875
172.096405	71375.507812
178.041	52777.640625
202.084106	3529.590088
206.036194	1259404.0
220.051498	33656.078125
238.062393	53123580.0
239.065201	197152.09375
248.048706	34027.289062
294.088898	37708768.0
295.091797	205231.296875
320.053192	225403.296875
331.085205	23059.669922
336.13501	20813.560547
348.082092	322343.6875
360.100708	67479.226562
363.110107	78744.296875
366.092285	92753.679688
377.126312	728926.875
392.12619	7280048.0
393.124115	34852.25
410.15451	26295.699219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122663
PEPMASS=409.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amlodipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122663
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122663
SCANS=5924
108.749496	14751.469727
108.755997	20833.779297
121.129997	11486.200195
142.064697	30730.789062
149.018005	28876.509766
160.076401	18376.820312
164.027496	27381.390625
165.010696	43237.300781
170.059494	317032.1875
172.096207	85004.132812
178.041794	72992.140625
202.084198	4248.399902
206.036301	1530609.0
220.052994	47817.28125
237.065201	62763.25
238.062607	56808320.0
239.065506	286980.09375
248.049103	26770.339844
258.11261	19112.769531
288.024414	23514.689453
292.720886	45570.980469
294.088989	40100192.0
295.092285	212540.796875
295.469086	41664.671875
320.052185	309161.59375
331.083893	36448.359375
348.082092	356743.40625
360.101013	68473.953125
363.110901	82521.140625
366.093414	125333.898438
377.126404	697333.375
392.126404	6856172.0
393.127014	37404.171875
409.154205	23086.300781
410.158112	32057.300781
414.51059	22715.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122665
PEPMASS=409.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amlodipine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122665
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122665
SCANS=5925
108.758202	9615.44043
142.064301	22103.279297
143.072495	13413.110352
149.017105	21606.849609
164.027206	16036.0
165.011002	29765.949219
170.059692	143614.09375
172.096497	59258.101562
173.514999	16592.519531
178.042404	32165.039062
202.083206	2720.719971
206.036194	809603.0
220.053604	30221.439453
237.066895	29039.789062
238.062393	37696820.0
239.065094	249491.09375
239.092896	37948.519531
288.02301	26941.859375
292.684692	22529.189453
292.722809	28545.939453
294.088898	26408670.0
295.09201	193583.09375
295.464813	35065.628906
295.502899	23918.390625
320.052094	272330.3125
348.081909	379531.1875
360.100189	37474.898438
363.108887	60509.308594
366.093689	111413.0
377.12619	499042.0
392.12619	5893496.0
393.129486	59540.730469
414.404999	18453.419922
414.463104	20905.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122667
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122667
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122667
SCANS=5926
66.049004	3984084.0
66.612198	3778188.0
157.636597	4022108.0
166.041794	16956850.0
166.386795	3909227.0
167.026505	7963252.0
173.4758	8141393.0
184.052094	2590873088.0
184.072296	93697856.0
184.0811	68883360.0
216.447998	4664231.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122669
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122669
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122669
SCANS=5927
66.558601	4223476.0
109.971001	3838944.0
166.041702	27438350.0
167.026306	8325082.0
174.533997	4727621.0
184.052307	3248873984.0
184.072495	134533504.0
184.080795	95694272.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122671
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122671
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122671
SCANS=5928
63.696301	5225351.0
131.637894	4317237.0
166.041794	26760730.0
167.026199	11717170.0
167.284897	4940114.0
173.474899	9293868.0
184.052307	2663390976.0
184.072601	89916096.0
184.081207	70610720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122672
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122672
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122672
SCANS=5929
77.272903	4147537.0
166.041794	26216190.0
167.025696	10403520.0
173.476395	9473423.0
182.040894	4169591.0
184.052307	2894782976.0
184.072495	102093696.0
184.0811	78542512.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122674
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122674
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122674
SCANS=5930
79.398903	4233631.0
96.109802	3610188.0
126.784103	3711160.0
138.995895	4018349.0
166.041702	22943450.0
167.025497	6535491.0
184.052307	2593498880.0
184.072495	87042072.0
184.081299	67794320.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122676
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122676
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122676
SCANS=5931
55.509998	391053.59375
57.069599	26403950.0
57.0732	4613911.0
57.075001	1274819.0
77.058601	350214.40625
80.622498	398167.5
83.589104	424266.5
95.048798	1156884.0
103.053802	18292980.0
103.062401	1488767.0
105.044403	700378.875
126.343201	366122.5
130.064804	30272180.0
130.076797	1699782.0
131.072601	148220608.0
131.084702	8689470.0
131.089905	4994929.0
132.056793	1525815.0
132.076401	558343.8125
138.994293	2993071.0
139.030594	47457840.0
139.044006	2440607.0
139.049606	1645338.0
148.076401	656281.6875
151.017899	2709100.0
158.072006	474537.09375
166.041595	82551032.0
166.058807	3482712.0
166.066605	2520829.0
167.025696	38066700.0
167.043106	1698065.0
171.272598	401159.8125
173.476807	1021113.0
184.052094	206828400.0
184.072601	7254135.0
184.081207	5474682.0
240.115005	33494340.0
240.144501	903266.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122678
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122678
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122678
SCANS=5932
57.069599	34318648.0
57.0732	5442270.0
95.049202	1657015.0
99.736198	903618.125
103.053902	28549240.0
103.062302	2795683.0
104.062202	1159537.0
105.044601	1107842.0
107.191399	950224.5
129.009399	955194.125
130.064896	48287700.0
131.072693	192588192.0
131.084702	11210860.0
131.089996	6545574.0
132.057495	1898150.0
138.994095	2690909.0
139.030594	54834380.0
151.018097	4485452.0
166.041595	86741560.0
166.066299	2633287.0
167.025696	36489300.0
167.042496	1548325.0
184.0522	243800704.0
184.072495	8200801.0
184.081406	6975637.0
240.115005	42817232.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122679
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122679
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122679
SCANS=5933
57.069698	35260980.0
57.0732	6196829.0
59.194302	866601.1875
63.250599	1271585.0
66.2183	951873.125
90.002998	991158.625
103.053902	27080130.0
104.061699	1188949.0
105.044701	1301410.0
130.065002	48153880.0
130.076797	3124823.0
131.0728	189429696.0
131.084793	11812180.0
131.090103	5885338.0
132.056793	2306518.0
137.353104	1031444.0
138.995193	2250729.0
139.030701	61596992.0
151.018402	3992771.0
154.6978	916823.125
166.041794	94717968.0
167.025894	44638220.0
167.042496	1880819.0
184.052307	269510784.0
184.072693	10676390.0
184.081207	7040827.0
200.715103	1159953.0
240.115097	41663420.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122681
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122681
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122681
SCANS=5934
57.069698	33107520.0
57.073299	6407628.0
58.003399	907673.125
63.912102	977103.8125
68.9254	982748.375
84.761902	892912.375
85.541298	941309.875
89.036301	956881.0
95.0495	1058248.0
103.054001	21755870.0
105.044601	1293287.0
118.982597	916784.3125
130.064896	37838760.0
131.0728	174004304.0
131.084793	10256490.0
131.090103	6238255.0
132.057098	2472637.0
138.994293	2714232.0
139.030807	55506500.0
151.018494	2980098.0
151.603104	961993.625
155.4422	973406.375
161.501007	1109474.0
166.041794	97724360.0
166.066498	3135539.0
167.025894	44976352.0
167.042496	1731278.0
184.052399	243490208.0
184.072693	8133979.0
184.081802	7042685.0
236.638901	1023997.0
240.115295	38849440.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122683
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122683
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122683
SCANS=5935
52.565201	876329.125
57.069698	27985260.0
57.073299	5100911.0
62.733299	919418.8125
68.482101	926281.375
69.846802	1126039.0
83.654503	1056771.0
84.0103	936771.125
103.053902	19261410.0
130.064896	36197648.0
131.072693	149554096.0
131.084793	8681022.0
131.090103	5059947.0
132.057297	1728411.0
138.994598	3418722.0
139.030701	46476280.0
151.018402	2970889.0
157.694199	1135144.0
166.041702	77445168.0
166.066895	2733619.0
167.025803	38824240.0
167.042801	1841882.0
173.473907	2137485.0
184.052307	194451296.0
184.072693	6930905.0
184.081207	5357095.0
240.115097	30510020.0
248.716599	961467.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122684
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122684
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122684
SCANS=5936
57.013599	4563018.0
57.069698	119735000.0
59.589901	2296731.0
79.685204	2267681.0
87.690903	2291704.0
95.048599	3947866.0
96.846901	2351920.0
103.054001	73071320.0
104.061996	3730052.0
126.797203	2912088.0
130.064896	104757600.0
130.877594	8097139.0
131.072693	428422112.0
131.264999	2852242.0
131.2742	4876063.0
132.057007	5777180.0
138.994293	6607434.0
139.030594	140359392.0
151.018097	6314990.0
165.761902	3196316.0
166.041702	219183696.0
167.025696	95766624.0
167.042099	4333045.0
173.516495	3942444.0
177.177505	3065500.0
178.552994	2648624.0
183.726501	5475747.0
184.0522	324905408.0
184.387299	4099546.0
194.358307	2507022.0
240.115295	12189010.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122686
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122686
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122686
SCANS=5937
51.192001	2551508.0
57.069801	123623296.0
66.781502	2396067.0
84.519096	2197883.0
95.049103	6171429.0
103.0541	83612416.0
130.065094	135540000.0
130.400696	2972705.0
130.877197	6150386.0
131.072906	481935200.0
131.273697	4957393.0
132.056503	7294144.0
138.994293	7137960.0
139.030807	140831104.0
148.074905	3197427.0
150.430801	2736603.0
151.018097	9228961.0
166.041794	176762496.0
167.025894	80166520.0
167.042099	3271898.0
173.498703	3089178.0
184.052399	235461104.0
217.196198	2658649.0
240.114899	9350488.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122688
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122688
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122688
SCANS=5938
57.013599	2825341.0
57.069801	138742000.0
80.548798	1958419.0
95.048897	5134030.0
103.0541	86445608.0
104.062302	4321255.0
105.044197	2446588.0
130.065094	119988096.0
130.877502	7669053.0
131.0728	502164000.0
131.274994	6726812.0
132.0569	4511860.0
138.815994	2105295.0
138.994293	7010914.0
139.030701	147285104.0
151.018097	8251377.0
165.761795	2187496.0
166.041702	241129408.0
166.329803	2240530.0
167.025803	112173696.0
183.725204	4098297.0
184.0522	368321984.0
184.371399	2479941.0
184.387405	3965166.0
225.080093	2557267.0
240.115097	13511850.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122690
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122690
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122690
SCANS=5939
50.139702	2084239.0
57.012699	2656685.0
57.069599	122534096.0
67.096397	2002445.0
91.752502	2460576.0
95.049103	2947572.0
103.046898	2845362.0
103.053902	56218968.0
130.064804	101787504.0
130.874207	5834970.0
131.072601	420220192.0
131.266998	2595053.0
131.276703	2774166.0
132.056793	4065696.0
138.994095	7402651.0
139.030502	135147392.0
148.074997	3423715.0
151.018097	5538931.0
159.107605	2691640.0
165.759003	2694800.0
166.041397	207892096.0
167.025406	87201928.0
173.516098	2861865.0
184.052002	284675200.0
240.114197	7338154.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122692
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122692
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122692
SCANS=5940
57.069698	104905104.0
80.9282	3009577.0
84.439102	2438463.0
95.049103	3208306.0
101.072899	2712631.0
103.054001	61601120.0
104.0616	3559937.0
109.612396	2823504.0
130.064896	108227200.0
131.072693	413148192.0
132.056503	4037829.0
138.993896	8169482.0
139.030594	126602800.0
148.075699	2889266.0
150.035599	2897970.0
151.018799	6249833.0
166.041702	169642592.0
167.025696	83632032.0
184.052094	251645296.0
192.107193	2490076.0
219.538193	2353646.0
240.115005	11143440.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122693
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122693
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122693
SCANS=5941
80.640602	2414283.0
116.694	2340709.0
145.317703	2540410.0
160.212708	2871688.0
166.041702	14156530.0
167.026199	4471671.0
167.314407	2780383.0
173.516006	4738870.0
183.358505	2912269.0
183.697403	3488971.0
183.725601	18484020.0
184.0522	1641138048.0
184.370697	5869320.0
184.391006	16805310.0
184.733307	2956528.0
184.750397	3630361.0
225.079697	9265757.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122695
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122695
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122695
SCANS=5942
71.111198	2529749.0
73.0383	2881380.0
145.394104	3012121.0
150.319305	2364439.0
166.041901	15795520.0
167.025894	5400967.0
173.498795	3991712.0
183.715805	7591456.0
184.052307	2109091968.0
184.399704	5538585.0
225.079605	12813900.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122697
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122697
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122697
SCANS=5943
72.972801	2770404.0
106.232399	2741881.0
162.022293	2612959.0
166.041397	17109340.0
167.025497	5772100.0
183.372696	2928726.0
183.692596	2988140.0
183.722397	17553420.0
183.740402	6403923.0
184.0522	2115373056.0
184.357498	3102798.0
184.373398	7211120.0
184.393494	10630590.0
184.736206	2969081.0
225.078293	10090340.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122698
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122698
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122698
SCANS=5944
67.2062	2156315.0
83.994102	2359219.0
110.791901	2756010.0
166.041794	15125890.0
167.026398	5989679.0
179.257706	2260438.0
183.704605	3304791.0
183.723999	18682160.0
184.052307	1698625024.0
184.304001	2874754.0
184.371994	5798794.0
184.392807	10771200.0
185.055206	2282735.0
225.078995	8385104.0
227.365005	2476696.0
246.344101	3063000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122700
PEPMASS=240.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bupropion - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122700
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122700
SCANS=5945
84.254303	2207299.0
84.748703	2035879.0
93.396301	2331003.0
166.041199	11259720.0
167.025497	5938319.0
173.516907	3132927.0
183.723907	8171090.0
183.749603	2795743.0
183.775894	2686344.0
184.052002	1739549056.0
184.341507	2247426.0
184.370102	4965710.0
184.391602	5345216.0
225.079102	7670065.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122702
PEPMASS=329.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Orange II - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122702
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122702
SCANS=5946
92.821701	31209.689453
96.028099	34146.238281
103.318703	40842.25
103.422897	38619.28125
105.791801	44252.0
108.044701	52039.550781
116.584702	49090.050781
128.049301	1265866.0
128.811707	48394.910156
129.044495	71655.851562
135.568802	41290.320312
142.365799	51741.980469
146.059799	335482.1875
148.286697	57986.429688
156.011307	449754.8125
156.044205	8701038.0
156.059998	628184.125
156.0672	291632.8125
157.047897	107343.898438
173.014694	153206.09375
174.054901	822506.875
188.070694	144522.5
219.093307	76648.921875
229.081207	66795.453125
247.087296	663206.875
248.094803	1280058.0
249.102402	444234.09375
251.719299	76483.59375
263.08371	73044.65625
301.065186	295043.3125
311.049408	3706670.0
312.05719	23616720.0
312.099915	770801.5
313.060211	550824.125
314.036713	271149.0
328.054993	142212.09375
329.059998	1268225.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122704
PEPMASS=329.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Orange II - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122704
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122704
SCANS=5947
108.044296	83313.453125
111.471199	44660.699219
119.048203	41814.550781
119.481796	38843.578125
124.363998	48251.949219
128.049103	1205031.0
129.044495	45952.820312
137.921997	52524.230469
146.059906	380590.3125
156.011398	435913.8125
156.044098	8722707.0
156.059799	591474.375
156.066895	295236.90625
157.048492	115193.398438
173.013794	247230.296875
174.054794	771020.625
181.137497	60951.730469
188.070694	200621.40625
214.7043	59683.261719
219.090607	88601.890625
231.093201	89021.640625
247.086899	692907.0
248.094696	1258515.0
249.102203	421663.6875
263.083496	113324.796875
301.063995	334476.40625
311.049286	3646439.0
312.057098	23023150.0
312.120209	580031.375
313.060699	581269.8125
314.036407	335272.0
320.731903	68893.65625
328.0513	163375.703125
329.059998	1016359.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122706
PEPMASS=329.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Orange II - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122706
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122706
SCANS=5948
90.618797	29338.089844
93.526199	29564.759766
105.018898	36192.921875
128.049194	1144145.0
146.059692	358636.09375
149.981201	46273.679688
155.070602	57133.691406
156.011307	402774.6875
156.044098	7504697.0
156.059799	517307.6875
156.067001	251229.59375
157.048599	107730.0
173.014206	179745.203125
173.501205	112256.796875
174.054703	583030.8125
188.070602	165536.09375
191.686401	51571.929688
219.093597	93983.023438
231.092102	62623.5
231.972305	56787.960938
247.086594	620651.375
248.094604	1079289.0
249.102005	394725.0
287.731415	56994.441406
301.064514	348723.90625
311.049194	3170249.0
312.057007	20518370.0
313.059814	507367.5
314.035797	293863.3125
328.054504	130074.898438
329.059296	898657.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122707
PEPMASS=329.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Orange II - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122707
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122707
SCANS=5949
104.491203	30362.759766
108.044502	77495.40625
128.049194	1131722.0
128.060898	107102.0
129.044495	81535.3125
144.689407	39039.238281
146.059601	270606.5
156.011398	461532.0
156.044205	8070092.0
156.059906	551362.6875
156.066895	265887.0
157.047501	159543.5
158.060303	49379.03125
173.014099	137384.90625
174.054794	808253.3125
181.554199	43840.480469
181.971695	47822.300781
188.070099	170871.296875
219.093994	99178.171875
231.094604	102640.0
247.086899	541638.3125
248.094696	1166474.0
249.102295	429296.09375
263.082306	54952.089844
301.065308	414188.3125
311.049408	3252151.0
312.057098	21232910.0
313.060211	592633.375
314.036285	274699.09375
318.849915	53091.851562
328.051086	123701.296875
329.059601	1004055.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122709
PEPMASS=329.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Orange II - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122709
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122709
SCANS=5950
94.591003	30225.289062
108.044601	50192.679688
118.987	33862.300781
121.620598	35122.570312
128.049103	1049626.0
129.044693	56702.238281
146.059799	280033.8125
156.011307	471738.59375
156.044098	7307479.0
156.059906	540526.5
156.067093	244119.5
157.048096	83402.679688
173.014496	112458.703125
174.054794	612820.875
188.070694	135766.796875
219.093903	65732.148438
231.093307	65277.691406
247.086502	522867.3125
248.094604	1009403.0
249.102203	357118.0
301.064789	359647.8125
311.049194	3126554.0
312.057007	19119370.0
312.099609	604675.8125
312.119995	490203.6875
313.059906	502006.5
314.035492	241375.296875
328.052887	59179.601562
329.059387	1044962.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122711
PEPMASS=329.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Orange II - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122711
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122711
SCANS=5951
55.976601	7028.259766
66.124702	7551.5
74.499001	7715.140137
75.023102	11399.879883
77.038902	8211.370117
80.049103	71096.726562
91.054001	30736.240234
92.049599	12277.379883
95.048698	42600.550781
98.984596	9506.849609
101.038902	14273.700195
105.044403	34987.660156
105.051697	12756.009766
108.043999	411300.40625
108.0532	31117.460938
109.051903	40633.929688
119.049004	47248.929688
128.049194	1713081.0
128.061005	106814.796875
128.065994	54855.320312
129.044403	212719.796875
129.055405	12240.549805
130.040298	8325.099609
130.066299	7687.129883
136.545395	10399.94043
142.245804	7397.47998
146.059799	325739.3125
146.073807	14175.030273
156.044205	1779333.0
156.059998	88224.3125
156.066406	52121.808594
157.048096	23278.990234
158.061096	18968.339844
160.075699	28645.199219
173.014008	840143.3125
173.040405	22672.320312
173.476807	17431.970703
174.054703	175539.09375
188.070694	47292.128906
218.085297	9379.519531
219.091507	32858.460938
221.119095	8315.900391
230.084198	19200.589844
231.0923	41705.058594
232.101105	13939.879883
247.086594	30826.140625
248.094803	51860.96875
273.552307	8501.19043
311.048706	138455.796875
312.056793	608703.375
313.061005	13103.620117
329.059509	1044560.0
330.06131	26155.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122713
PEPMASS=329.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Orange II - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122713
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122713
SCANS=5952
51.617599	8863.610352
75.023003	10914.889648
80.049301	60481.800781
91.054497	18023.320312
92.0494	11881.900391
95.049004	37707.941406
101.038803	20029.240234
105.044701	27363.460938
108.044098	362189.1875
109.052002	36880.78125
119.048798	38006.769531
128.049301	1682447.0
128.061096	108052.296875
128.066101	52353.699219
129.044601	191680.40625
129.463196	8785.110352
130.0401	13764.259766
133.241104	9119.469727
146.059906	313768.1875
146.073807	13587.730469
156.011398	35259.929688
156.044296	1553855.0
156.060104	75277.15625
156.066498	46400.121094
157.048492	20817.740234
158.061295	16052.150391
160.075394	26857.740234
173.014099	828567.8125
173.032394	37656.988281
174.054901	185316.09375
188.070496	46659.089844
218.083893	11269.55957
219.090897	22187.25
230.084106	22408.759766
231.092697	32812.648438
247.087006	46650.46875
248.094604	35835.929688
311.049286	122889.0
312.057007	543740.5
329.059814	811501.6875
330.062988	15973.969727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122714
PEPMASS=329.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Orange II - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122714
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122714
SCANS=5953
51.633701	8332.469727
75.023102	9086.219727
80.049202	51486.289062
91.054298	20233.480469
95.048897	45496.46875
98.984596	10710.009766
101.039101	16728.400391
105.044197	35613.710938
105.051697	15926.330078
106.238098	8770.450195
108.044098	336020.90625
109.051903	47964.421875
119.048897	51137.390625
127.042503	10712.719727
128.049301	1598887.0
128.061096	103218.703125
128.066101	56940.050781
129.044495	186945.09375
129.062698	10533.120117
130.0401	12137.19043
130.065796	10421.870117
133.398804	10276.990234
146.059906	316175.59375
146.074005	14564.549805
156.011597	28462.460938
156.044296	1537051.0
156.059998	68003.742188
156.066498	52407.941406
157.048294	27290.560547
158.060806	9236.330078
160.075806	38823.589844
173.014099	756692.375
173.032394	36267.320312
174.054901	161615.203125
188.070694	46607.878906
219.091797	30141.470703
229.076202	11621.679688
230.0858	13802.919922
231.091202	31116.820312
235.118896	9034.139648
247.087204	33920.191406
248.094101	33411.890625
249.102203	11087.469727
271.973389	11511.049805
311.049103	148954.5
312.057007	582842.3125
313.057709	11988.360352
329.059814	883351.625
330.062012	25341.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122716
PEPMASS=329.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Orange II - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122716
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122716
SCANS=5954
61.3652	10590.299805
75.323502	11308.200195
80.049103	53558.511719
91.053703	13013.480469
92.049202	17978.599609
95.048698	44231.660156
105.044601	26783.619141
105.051903	12378.900391
108.043999	371636.1875
109.051804	53823.371094
119.048798	45568.671875
128.049194	1606813.0
128.060898	102297.101562
128.065994	56375.699219
129.044403	163381.90625
146.059692	303174.09375
146.073395	17302.150391
156.044098	1667735.0
156.059799	79408.570312
156.066406	54562.109375
157.047806	21171.970703
158.060196	13013.709961
160.0755	32737.630859
160.089706	10664.980469
173.013901	800292.1875
174.054794	180402.90625
188.070694	42349.511719
193.895294	10676.480469
218.084198	12539.299805
219.091095	25265.820312
230.0849	13964.830078
231.092407	28933.470703
247.0867	17637.820312
248.094193	46402.359375
311.048798	125237.203125
312.056702	571282.875
313.059509	14230.599609
329.059387	937899.3125
330.064514	22496.609375
332.513	11087.469727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122718
PEPMASS=329.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Orange II - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122718
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122718
SCANS=5955
80.049202	47845.0
91.054298	19793.25
95.048897	33829.699219
98.9842	8896.599609
101.039001	16289.379883
105.044502	29460.080078
108.044098	326055.5
108.053398	29780.769531
109.051804	28676.660156
119.049004	33191.199219
119.057198	9712.759766
128.049301	1540709.0
128.061096	93848.898438
128.065994	50880.859375
129.044495	191269.40625
133.691406	7203.350098
146.059906	282849.40625
146.073593	15797.889648
156.011703	25591.439453
156.044296	1374160.0
156.060104	63136.421875
156.066605	47044.671875
157.049194	14210.55957
158.060699	11795.769531
160.075699	32258.789062
173.014099	714844.875
174.054901	152996.703125
188.070602	35402.058594
219.091995	23886.410156
220.0979	9373.589844
229.078293	10289.19043
230.084595	12111.980469
231.092102	26072.359375
247.086594	35918.519531
248.095596	27096.400391
311.049408	129504.703125
312.057098	500917.8125
329.059814	758199.375
330.064697	13030.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122720
PEPMASS=389.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cetirizine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122720
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122720
SCANS=5956
109.119202	902082.875
143.596802	1126880.0
165.069794	7872334.0
166.077698	19259090.0
173.475204	4040659.0
183.080093	2161228.0
187.107697	41508520.0
201.046707	699600320.0
201.069397	36068248.0
201.0793	22791350.0
226.588303	1528853.0
235.839401	1691958.0
353.185608	1521887.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122721
PEPMASS=389.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cetirizine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122721
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122721
SCANS=5957
114.851501	783655.8125
122.373001	752561.0
135.117294	736908.3125
165.069901	6691002.0
166.077606	10830030.0
173.472504	1039704.0
183.081207	1788825.0
187.107697	22997580.0
201.046707	436460608.0
201.069305	22301620.0
201.079193	13909820.0
353.188507	1168056.0
396.695587	1347165.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122723
PEPMASS=389.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cetirizine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122723
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122723
SCANS=5958
111.0923	57933.648438
139.054703	35479.980469
152.063705	30771.300781
158.083099	40907.25
164.063004	36984.949219
165.070099	2195260.0
166.077805	4530928.0
166.095001	268071.09375
166.102493	144616.0
171.112793	176186.59375
175.114502	32263.769531
183.080505	422635.1875
187.107895	6476731.0
187.128403	338285.59375
187.137207	205705.09375
193.076294	388597.09375
199.032196	56400.289062
200.039093	72954.109375
201.046906	122191000.0
201.069794	5776552.0
201.0793	3946850.0
207.091797	50517.070312
353.187286	411171.1875
389.16391	79680.523438
390.167694	6932520.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122725
PEPMASS=389.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cetirizine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122725
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122725
SCANS=5959
71.287201	51006.761719
74.231697	36546.609375
106.426399	41525.511719
126.317497	39998.960938
165.069794	1818922.0
166.077499	4929233.0
166.094894	223141.90625
167.080505	126387.398438
173.473907	85399.773438
183.080093	167359.5
187.107803	239061.296875
193.0755	242995.203125
201.046494	15587460.0
201.069199	520675.0
373.441498	45360.359375
389.163086	1149936.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122726
PEPMASS=389.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cetirizine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122726
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122726
SCANS=5960
50.7444	18698.599609
77.079102	23640.539062
105.4767	19592.949219
138.698593	23019.679688
141.632401	19794.179688
142.0457	20155.390625
148.906296	23057.869141
150.766495	26030.480469
165.069794	1280696.0
166.077606	3494291.0
166.094894	147577.296875
167.080994	91361.507812
173.475906	108517.296875
183.080399	117172.0
187.107803	184245.0
193.075806	213267.203125
199.031403	55895.199219
201.0466	10139750.0
201.069397	319038.59375
201.079498	265730.8125
389.114105	43649.609375
389.163605	735930.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122728
PEPMASS=389.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cetirizine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122728
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122728
SCANS=5961
56.404999	885646.5
59.109299	942416.0
61.055599	990666.625
70.862801	972708.8125
107.276497	967641.8125
126.156502	1030051.0
137.5065	1053949.0
139.539993	1044972.0
165.056503	895482.3125
165.069794	57232888.0
166.077499	157060608.0
183.0802	6732632.0
187.107407	3480057.0
193.076004	5149729.0
199.029907	1447603.0
201.046494	306604192.0
206.506195	1101883.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122730
PEPMASS=389.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cetirizine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122730
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122730
SCANS=5962
52.471901	898540.125
64.795097	805563.125
73.449799	976039.3125
75.642197	806989.1875
84.068398	1400997.0
90.822998	1011509.0
94.213898	1014012.0
95.941002	875246.625
97.9543	929201.125
99.439903	999068.8125
128.379303	932763.625
155.134003	981988.8125
159.985397	1042789.0
164.063705	1012970.0
165.070099	53665328.0
166.077896	147476096.0
183.080399	5920114.0
184.105804	954619.625
187.108002	4713050.0
193.076508	5499697.0
200.674805	1295008.0
201.046906	350651808.0
202.050003	485.649994
283.861389	902295.875
284.689514	1054112.0
370.417206	1010524.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122732
PEPMASS=389.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cetirizine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122732
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122732
SCANS=5963
55.3438	973385.625
55.4799	950703.0
84.068398	1308501.0
86.8181	1165175.0
94.305298	1200924.0
117.750298	1141951.0
161.663406	1147661.0
165.070007	61061540.0
166.077805	169589408.0
183.080399	7127720.0
187.107803	4095094.0
193.076096	5886611.0
199.030899	1995023.0
201.046707	307408192.0
397.765503	1263492.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122734
PEPMASS=389.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cetirizine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122734
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122734
SCANS=5964
51.448101	1054153.0
63.407799	984164.6875
84.0681	1235349.0
84.5933	1249725.0
148.462402	1143633.0
165.069794	43768448.0
166.077698	123961000.0
183.080093	5311216.0
187.107697	5094451.0
193.076096	4410566.0
193.653503	1201095.0
201.0466	359652512.0
201.437103	1133248.0
234.924103	1243442.0
300.207001	1158297.0
309.817108	1365994.0
313.212799	1501522.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122736
PEPMASS=389.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cetirizine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122736
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122736
SCANS=5965
69.126801	995884.0
74.986099	994093.125
83.651001	1032366.0
97.512299	997553.125
154.394608	986385.8125
165.069901	71048368.0
166.077698	207776192.0
166.372101	1035561.0
183.080307	8222004.0
187.107605	2895047.0
193.076202	7575901.0
199.030304	1205867.0
201.0466	297466816.0
221.982193	1030451.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122738
PEPMASS=389.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cetirizine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122738
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122738
SCANS=5966
114.143204	805377.875
117.734901	660651.125
119.429497	778216.375
133.106598	796799.375
165.070297	7099520.0
166.077698	15936410.0
171.111298	811678.3125
183.079697	1182516.0
187.107697	36826808.0
193.076904	1046080.0
200.672806	4728632.0
201.0466	657488192.0
201.411499	1455224.0
201.434006	3210882.0
202.050201	869.02002
288.23349	1053326.0
313.224091	946407.3125
353.184296	2525444.0
373.170593	1045541.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122740
PEPMASS=389.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cetirizine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122740
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122740
SCANS=5967
105.232101	664099.625
114.101097	708248.375
122.601196	715378.375
137.276306	910411.1875
165.070099	8537809.0
166.077805	18164240.0
171.113602	1411652.0
173.517593	2239342.0
183.080399	1534412.0
185.937897	1058927.0
187.107895	40467720.0
193.075394	1182659.0
201.046799	710654528.0
301.479187	1184789.0
353.18631	2683509.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122741
PEPMASS=389.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cetirizine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122741
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122741
SCANS=5968
121.830498	827363.8125
127.2743	743426.125
143.703201	864710.625
149.007004	790312.3125
163.386398	887644.375
165.070099	7215552.0
166.077606	15527120.0
171.113205	1168814.0
182.888596	867644.375
183.080093	2703452.0
187.107697	34957160.0
193.076706	1128211.0
201.0466	641947008.0
268.588806	1157970.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122743
PEPMASS=389.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cetirizine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122743
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122743
SCANS=5969
103.9972	600043.0
132.122696	726451.875
165.070099	7566332.0
166.077698	17619130.0
171.112595	1724193.0
173.494507	1354659.0
183.080795	2404258.0
184.164597	1045889.0
187.107697	40332660.0
193.075394	1691983.0
200.664597	1073643.0
201.0466	736857984.0
201.409897	1012721.0
270.493591	1132431.0
353.188599	1688182.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122745
PEPMASS=389.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cetirizine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122745
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122745
SCANS=5970
121.940598	580450.1875
134.998398	581135.375
142.749695	770681.0
165.069901	4394446.0
166.077606	10919170.0
171.112793	923806.375
179.820602	682612.625
183.080307	1422653.0
187.107697	24712020.0
201.046707	421725792.0
272.482391	827767.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122747
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lisinopril - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122747
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122747
SCANS=5971
55.054001	187027.796875
56.049301	1615224.0
56.052799	279857.40625
67.0541	205736.796875
68.049599	79954.070312
70.064796	699070.875
82.065002	139037.5
83.072701	342307.09375
84.074097	1576770.0
84.080399	51039528.0
84.0868	5799273.0
84.089699	1833711.0
85.064903	101296.0
85.083801	447086.8125
86.096298	209942.5
88.039299	115684.5
91.054001	610444.375
91.060799	152949.5
96.080399	479951.3125
116.070297	834699.0
117.069603	404985.3125
124.076103	162715.203125
128.4646	69818.148438
130.086197	218988.296875
134.0961	255819.59375
136.476105	70683.203125
139.701904	71660.070312
142.085999	2307527.0
148.112198	282592.8125
200.143402	1902023.0
202.159195	228624.5
217.170807	198406.40625
218.154007	908631.1875
227.138901	342086.40625
245.164795	814983.375
246.149002	8852030.0
246.178604	290832.5
247.152695	253703.09375
263.175598	2752964.0
291.136688	68091.296875
291.170685	1354723.0
292.15451	214698.703125
309.18161	2006454.0
342.220795	123197.0
343.201813	445044.5
360.229095	845887.625
389.207611	654308.8125
406.234406	19947240.0
407.238007	732944.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122748
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lisinopril - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122748
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122748
SCANS=5972
55.054001	278933.6875
56.049301	2139268.0
56.0527	370896.3125
66.077301	226995.703125
67.054298	298558.6875
70.064796	972680.875
82.064697	280395.59375
82.431396	208685.796875
83.073402	349350.90625
84.074203	2183246.0
84.080399	71288408.0
84.0868	7976387.0
84.089699	2492456.0
85.064102	193449.796875
91.054001	806616.8125
96.080399	845760.8125
96.086899	356334.3125
106.804802	205233.296875
116.070297	969493.875
117.070099	376145.59375
125.293198	224142.5
130.086395	397093.5
133.782196	217409.59375
134.096497	381704.3125
142.086105	3126793.0
148.112595	390999.5
168.3228	196118.59375
173.475693	317342.8125
200.143494	2266763.0
217.169601	277947.3125
218.154099	962832.0
227.1409	490064.5
236.408798	216354.40625
245.164093	924071.0
246.149094	12676680.0
247.150894	284715.8125
263.175812	4044494.0
291.170807	2151829.0
292.157593	344976.90625
306.873413	203986.5
309.181213	2623921.0
343.203491	569192.625
360.228912	1283150.0
389.208496	1255478.0
406.234497	47546792.0
407.238007	1816528.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122750
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lisinopril - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122750
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122750
SCANS=5973
56.049301	2296340.0
68.675499	247647.296875
68.770699	264189.5
70.064796	862799.625
83.072998	560679.375
84.080498	68013744.0
84.0868	7689545.0
84.089699	2229936.0
85.084297	571056.0
91.054604	632530.8125
93.940201	242480.5
94.419197	259793.796875
96.080299	1027004.0
108.902702	240719.09375
116.070503	907749.875
117.070099	404606.3125
130.086502	510529.40625
142.086105	3078615.0
148.112793	587636.6875
170.540405	247973.59375
173.476593	781335.3125
200.143402	2166373.0
217.170502	575015.8125
218.154404	1139255.0
227.139999	519575.6875
245.164597	1104381.0
246.149002	11262680.0
246.178894	477926.09375
247.153702	284329.8125
263.17569	3861785.0
291.170502	2063835.0
309.181396	2464316.0
343.203094	596263.5
360.228394	1012831.0
389.208313	1292206.0
406.234497	46251368.0
407.237305	1820206.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122752
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lisinopril - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122752
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122752
SCANS=5974
52.745602	190556.0
55.394901	213600.796875
56.049301	1665924.0
56.0527	496570.40625
60.912601	212060.5
70.065002	629923.125
72.707703	229184.09375
83.072998	428669.8125
84.080498	45794872.0
84.086899	4951062.0
84.089798	1712768.0
85.084396	298345.8125
91.054398	358337.8125
96.080299	647002.5
116.070702	551348.125
117.070198	320691.40625
124.6474	198252.40625
130.087097	276728.8125
134.097198	211908.09375
140.869995	216845.5
142.085999	1597356.0
195.170593	247400.59375
200.1436	1420327.0
218.155594	515682.1875
227.140701	315996.0
245.166595	452163.6875
246.149094	8200390.0
263.17569	2293952.0
291.17099	1228685.0
294.658386	220634.5
309.181488	1830600.0
343.202209	389672.90625
360.228912	862254.3125
389.209595	488541.59375
391.306488	256780.203125
406.234589	20285790.0
407.2388	829779.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122754
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lisinopril - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122754
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122754
SCANS=5975
54.559502	172653.0
56.049301	863834.1875
58.7938	167388.90625
67.541	164168.59375
70.065102	515859.0
80.807198	171637.59375
84.080498	32200220.0
84.086899	3685165.0
84.089798	983698.3125
85.084099	280613.8125
91.054604	283589.3125
96.080902	296415.8125
116.070396	557235.625
117.069298	205428.296875
142.085999	1136036.0
173.497894	694946.8125
200.1436	1085819.0
218.155502	415505.40625
227.138504	200435.703125
245.164993	569104.5
246.1492	5934582.0
263.175995	1457356.0
291.170685	740619.375
309.181793	938070.5
343.202606	269701.3125
360.230194	536126.6875
406.234589	11553520.0
407.237793	656733.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122755
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lisinopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122755
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122755
SCANS=5976
107.042999	312538.1875
113.766502	307885.1875
116.070999	794398.6875
130.086395	787959.125
142.085999	1180398.0
165.139099	709091.3125
180.1017	1482637.0
202.158401	428249.40625
217.172501	521662.59375
218.154007	659021.1875
227.139099	19197880.0
229.154007	728072.5
242.348007	476814.09375
245.1651	61165168.0
245.208694	1821812.0
246.149002	229365296.0
246.179596	8787694.0
246.193497	7004874.0
263.175812	96348840.0
263.20929	3163628.0
263.224396	2440655.0
273.1604	1556467.0
291.170898	223466208.0
292.154694	9597682.0
309.181488	199634896.0
309.244385	5382783.0
326.226013	1052941.0
342.218414	4291388.0
343.202606	18374510.0
346.548889	436188.90625
360.229095	63852952.0
365.965088	442213.0
370.213898	6375114.0
371.197906	1794928.0
388.224304	19998220.0
389.208405	85360992.0
407.238312	27871040.0
407.30191	562516.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122757
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lisinopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122757
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122757
SCANS=5977
115.087997	2393046.0
128.329193	2574244.0
173.498596	9009904.0
227.139404	30163070.0
245.165207	74244808.0
246.149094	265960096.0
246.179901	11772050.0
262.854095	3308804.0
263.175995	150737600.0
263.209106	4778625.0
290.821014	3135876.0
291.171112	340764992.0
292.156708	5825740.0
309.18161	244909696.0
342.21701	3219363.0
343.202789	18522210.0
360.229492	86805080.0
370.21521	9000599.0
388.224304	26282270.0
389.20871	140775600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122759
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lisinopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122759
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122759
SCANS=5978
115.480003	2409460.0
115.584999	3218856.0
127.959297	2552180.0
227.139099	20484690.0
231.556503	3416637.0
245.165207	45615472.0
246.149307	172048000.0
263.176208	97843296.0
291.171204	211760400.0
309.181793	157219200.0
343.2034	15268650.0
350.87439	3536811.0
351.205994	3806584.0
360.229492	54093660.0
370.210205	4393449.0
388.224792	24180050.0
389.208801	98809824.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122760
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lisinopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122760
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122760
SCANS=5979
144.565598	1567428.0
151.8022	1460147.0
158.147095	1485935.0
165.684692	1701681.0
178.279404	1520074.0
199.993607	1657103.0
227.139496	7140083.0
245.164795	15000880.0
246.1492	57512680.0
247.152893	2250832.0
263.175812	25264740.0
272.325287	2021393.0
291.17099	65540300.0
309.181702	52065960.0
343.205505	3144011.0
360.229614	17474220.0
374.927307	1918449.0
388.225586	7962438.0
389.208313	31629760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122762
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lisinopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122762
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122762
SCANS=5980
116.0709	75558.109375
130.086105	86270.398438
136.112701	54151.859375
140.300797	34415.488281
142.086197	174362.09375
165.139801	64775.480469
173.500198	50989.96875
177.667099	41431.390625
180.101593	147645.796875
181.134506	38054.339844
200.144806	39399.648438
217.170395	50945.859375
218.153793	130375.101562
219.852798	44197.519531
227.139099	2048677.0
229.154007	61632.859375
245.1651	6705619.0
245.209106	193117.703125
246.149094	24287990.0
246.179703	962500.3125
246.193298	709801.125
261.084503	64001.78125
263.175903	9966407.0
263.209808	332965.1875
263.224304	269744.90625
264.516296	32413.679688
273.161011	143989.40625
274.145996	49403.140625
291.17099	22613830.0
292.155212	972789.0
309.18161	20867580.0
309.244598	557906.125
326.223999	114909.296875
340.390198	35741.949219
342.218506	544862.5
343.202789	2203384.0
360.229309	6863922.0
363.124512	38673.890625
370.166504	37443.261719
370.214111	647794.8125
371.196899	191291.5
388.224487	1805889.0
389.208588	8176824.0
406.234711	182995.796875
407.238312	5183212.0
407.335297	132058.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122764
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lisinopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122764
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122764
SCANS=5981
113.955299	53975.539062
178.484299	84470.882812
180.101807	98385.3125
202.097595	332.690002
208.460007	84271.390625
227.139099	1575687.0
245.136307	172811.0
245.164993	3284268.0
246.148895	12684590.0
263.175598	7319481.0
291.170502	15530770.0
292.154297	338919.8125
309.181091	11824590.0
342.2164	235733.203125
343.201813	921059.8125
360.228302	4378561.0
360.627411	99288.109375
370.212708	376079.40625
388.223206	1784919.0
389.207306	7812999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122766
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lisinopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122766
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122766
SCANS=5982
131.785706	96855.6875
136.399796	92075.421875
139.732895	119362.703125
178.387695	103855.203125
227.138901	1463447.0
241.536606	113786.703125
245.164795	3022676.0
246.148697	12465480.0
252.348999	112512.601562
263.175415	7138884.0
291.170288	16078690.0
292.151886	266516.8125
309.180786	12364330.0
338.355713	132115.203125
343.201508	965754.3125
357.447906	118414.296875
360.227905	4002301.0
370.213013	483341.8125
388.222595	1659664.0
389.206787	7575525.0
407.334503	137300.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122768
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lisinopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122768
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122768
SCANS=5983
128.041	83801.320312
173.517197	265151.40625
198.156403	124659.703125
227.139008	1272632.0
245.165207	2769494.0
246.1492	11576020.0
254.664093	124447.5
263.175903	6193944.0
276.080688	128458.0
291.17099	14365040.0
292.153992	240119.203125
301.367706	113955.703125
309.18161	10864400.0
342.214508	237534.796875
343.070709	122940.101562
343.202301	909566.125
360.229004	3569326.0
360.279785	216927.90625
370.213715	412352.6875
388.224304	1581881.0
389.208313	6458627.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122770
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lisinopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122770
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122770
SCANS=5984
110.061798	84586.023438
118.566803	85277.226562
134.3992	115265.898438
168.997498	95824.953125
227.139206	1217538.0
245.165207	2862768.0
246.1492	11671310.0
263.175903	7121643.0
263.209015	232006.5
291.17099	15017840.0
292.154999	286810.8125
306.642487	144504.203125
309.18161	12020050.0
338.673096	131931.0
342.216492	153397.40625
343.202209	959690.5
360.229187	3906286.0
370.215088	314408.8125
388.224091	1913648.0
389.208313	7692296.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122772
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lisinopril - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122772
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122772
SCANS=5985
115.506104	67180.507812
202.056793	206.660004
219.381805	77952.992188
227.139099	1329440.0
228.557999	76804.210938
245.165207	2505675.0
246.1492	12310660.0
263.175903	6508039.0
273.161499	121974.898438
291.170898	15191060.0
292.156708	260073.09375
309.18161	11717280.0
320.79599	106485.0
342.217285	120493.101562
343.203308	774151.8125
360.229004	3954486.0
370.214386	519068.59375
388.224304	1778714.0
389.208496	6680524.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122774
PEPMASS=114.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=NC1=N)O
INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122774
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122774
SCANS=5986
57.044998	250122.90625
72.043999	2715116.0
86.0709	23775410.0
86.077499	3039674.0
101.029198	222887.203125
104.081497	2188167.0
114.065804	278177600.0
114.075798	22931660.0
114.080101	8829081.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122776
PEPMASS=114.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=NC1=N)O
INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122776
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122776
SCANS=5987
61.723202	1148500.0
62.8316	1237783.0
63.577301	1370153.0
70.403801	1172733.0
72.044098	4806459.0
81.926003	1540756.0
86.070999	41256240.0
86.077599	5292351.0
104.081497	5767678.0
114.065903	480893504.0
114.075897	39143400.0
114.0802	14289020.0
146.036102	1183068.0
179.675507	1444146.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122777
PEPMASS=114.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=NC1=N)O
INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122777
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122777
SCANS=5988
54.5527	1474488.0
64.1745	1405985.0
72.044197	4140115.0
74.0439	1381683.0
86.071098	37506888.0
86.077499	3457064.0
104.081802	3728167.0
114.066002	382128384.0
114.075996	28264490.0
114.0802	13290100.0
159.193405	1653087.0
173.497498	2636197.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122779
PEPMASS=114.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=NC1=N)O
INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122779
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122779
SCANS=5989
54.2374	1439052.0
70.983101	1333684.0
72.044601	2009601.0
86.070999	19791720.0
86.077301	2224707.0
114.065903	230907008.0
114.075897	18629450.0
114.0802	7119082.0
114.938797	1480229.0
129.444901	1387272.0
150.509705	1645683.0
150.523697	1417930.0
157.212708	1455446.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122781
PEPMASS=114.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=NC1=N)O
INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122781
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122781
SCANS=5990
62.693298	798500.8125
64.268204	848139.625
76.217697	611632.1875
86.070999	5712819.0
87.096298	609857.625
88.486504	686599.8125
90.329597	764934.125
108.622902	605784.3125
114.065903	69227344.0
114.075897	5528754.0
114.080101	2308216.0
128.602295	725345.875
155.613007	617926.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122783
PEPMASS=114.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=NC1=N)O
INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122783
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122783
SCANS=5991
55.055401	940117.125
72.044502	1160157.0
86.071198	4932158.0
114.066002	82127904.0
144.222397	929524.5
207.285797	855185.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122785
PEPMASS=114.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=NC1=N)O
INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122785
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122785
SCANS=5992
50.827202	1014468.0
60.490398	961958.6875
72.044197	2433493.0
72.561096	1234808.0
86.071098	4496584.0
87.554497	940894.125
114.065903	76877344.0
125.205299	930709.625
130.586899	1032506.0
147.991501	1135603.0
173.518494	1243575.0
176.396606	876393.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122786
PEPMASS=114.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=NC1=N)O
INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122786
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122786
SCANS=5993
72.044197	1474407.0
86.071098	5433322.0
94.018097	854507.0
114.065903	88963584.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122788
PEPMASS=114.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=NC1=N)O
INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122788
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122788
SCANS=5994
51.459099	858837.8125
51.5499	741319.3125
72.044296	1423069.0
86.070999	5569912.0
104.081398	1086550.0
105.981598	808894.5
111.883698	808519.1875
114.065903	75802640.0
117.483597	804598.8125
119.722099	806178.125
141.667206	823071.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122789
PEPMASS=114.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatinine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=NC1=N)O
INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122789
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122789
SCANS=5995
58.7995	986097.3125
62.248798	915828.375
63.5536	942999.625
67.026802	1095524.0
72.044098	1075354.0
74.533897	854916.625
86.0709	4409429.0
114.065804	71666200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122791
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Purine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(nc[nH]2)ncn1
INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122791
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122791
SCANS=5996
52.018002	5609109.0
52.021099	1250313.0
55.708801	235731.59375
56.965	350472.90625
67.028801	23010710.0
67.033302	3785440.0
67.035599	901356.1875
74.274597	279647.1875
77.013603	573297.1875
81.561302	266099.40625
84.959602	720533.8125
94.039703	57070280.0
94.047203	6377888.0
94.050598	1735932.0
98.454002	311082.3125
110.701103	322439.3125
112.050797	493071.6875
121.050598	257660800.0
121.061501	19784180.0
121.066101	8086372.0
173.4991	503458.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122793
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Purine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(nc[nH]2)ncn1
INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122793
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122793
SCANS=5997
52.018002	6754728.0
52.021099	1497290.0
67.028801	26329740.0
67.033401	4268949.0
67.035599	1231251.0
76.311996	333332.5
77.013496	658754.375
84.959999	597861.5
91.286301	358592.90625
94.039703	56972032.0
94.047203	6157885.0
94.050598	1854977.0
112.050697	482343.90625
121.050598	220516496.0
121.0616	16733710.0
121.066101	7186868.0
124.321404	300439.09375
130.373093	337010.5
168.628403	295566.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122796
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Purine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(nc[nH]2)ncn1
INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122796
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122796
SCANS=5998
52.018002	6351219.0
52.021099	1451065.0
56.964802	549286.5
60.931301	223971.796875
64.695999	233306.203125
67.028801	26292030.0
67.033401	4665351.0
67.035599	813295.875
69.0448	281785.6875
77.013496	528562.8125
84.959602	741632.6875
89.514503	274590.0
94.032303	1894412.0
94.039703	59380980.0
94.047203	6992065.0
94.050598	1853110.0
95.736099	264719.1875
107.172997	256319.5
112.050499	594724.0
114.9235	222892.703125
121.050598	235067808.0
121.061501	19404950.0
121.0662	7436558.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122797
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Purine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(nc[nH]2)ncn1
INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122797
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122797
SCANS=5999
52.018002	6208850.0
52.021099	1404681.0
56.964699	348783.1875
57.2384	301296.8125
65.579201	239915.203125
67.028801	26217190.0
67.033302	4337206.0
77.013702	520616.3125
84.959801	489608.1875
94.039703	54754500.0
94.047096	5808906.0
94.050499	1756929.0
112.050903	494583.0
116.268997	286009.1875
121.050499	234830304.0
121.061501	17550770.0
121.066101	7475787.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122799
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Purine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(nc[nH]2)ncn1
INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122799
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122799
SCANS=6000
52.018002	5350603.0
52.021099	1327801.0
52.814999	292573.0
55.224701	274201.0
67.028801	21319650.0
67.033302	3431395.0
68.555496	249144.703125
68.583199	287730.3125
77.013397	570506.3125
84.959396	685093.3125
88.860901	254911.5
94.039597	45076860.0
94.047096	4883095.0
94.0504	1375442.0
112.050499	647898.0
121.050499	194461200.0
121.061501	14346560.0
121.066002	6256564.0
143.460098	254107.5
185.410995	313857.59375
203.901398	262050.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122801
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Purine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(nc[nH]2)ncn1
INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122801
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122801
SCANS=6001
52.018101	3168346.0
67.0289	20879380.0
69.044701	139113.09375
77.0131	554848.625
94.039803	36893020.0
112.050598	320590.90625
120.866898	179285.09375
121.050697	111011696.0
121.239197	170007.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122803
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Purine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(nc[nH]2)ncn1
INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122803
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122803
SCANS=6002
52.018002	5167694.0
58.028301	327542.1875
59.6502	228996.203125
66.0215	216945.796875
67.028801	33609720.0
77.013199	635108.8125
94.039597	55708120.0
109.6241	214384.90625
112.050102	764569.0
121.050499	179645600.0
121.414703	244860.59375
140.041199	194493.703125
141.7314	253558.90625
152.521103	211134.59375
205.330505	198351.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122805
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Purine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(nc[nH]2)ncn1
INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122805
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122805
SCANS=6003
51.437199	409706.1875
52.015598	388837.6875
52.018002	6876886.0
59.896	338506.5
61.362598	342954.09375
66.956497	783215.8125
67.028801	40540728.0
67.0354	1127966.0
67.099602	562013.1875
67.103203	644242.0
71.951897	455023.40625
77.013	755564.125
93.919403	1111288.0
94.039597	69209264.0
94.157997	469067.8125
94.163597	891260.125
112.0504	985247.8125
119.322502	347357.59375
120.874802	3356078.0
121.050499	237904096.0
121.221703	1120619.0
121.232399	2377524.0
121.414497	420728.6875
160.569595	370172.90625
192.691101	337113.3125
192.711197	342895.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122809
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Purine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(nc[nH]2)ncn1
INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122809
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122809
SCANS=6004
52.018002	7564212.0
67.028801	41961880.0
77.013397	919580.125
84.840202	418899.59375
90.384399	477295.59375
94.039703	78555968.0
112.0504	685671.875
121.050697	238952000.0
125.161598	469224.90625
128.966599	431014.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122812
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Purine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(nc[nH]2)ncn1
INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122812
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122812
SCANS=6005
52.018002	7661228.0
55.823898	453897.59375
56.0275	513031.09375
58.665001	477840.59375
67.0289	52629560.0
70.529297	483907.59375
77.013199	627779.375
82.2379	521690.0
94.039803	88433920.0
112.050499	895707.6875
121.050697	293572896.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122816
PEPMASS=126.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)(=O)O)N
INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122816
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122816
SCANS=6006
56.819401	46137.050781
65.672203	39472.03125
75.025803	127642.796875
75.042999	40967.238281
78.984802	44782.730469
89.424004	36632.050781
93.0364	240305.203125
108.011101	3029408.0
108.020302	270169.09375
108.995697	81565.632812
126.021698	9194309.0
126.033203	650850.8125
126.0382	287779.09375
131.369904	40082.351562
134.238403	38612.171875
199.767105	45379.558594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122817
PEPMASS=126.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)(=O)O)N
INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122817
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122817
SCANS=6007
56.740799	33760.820312
63.848099	32419.119141
69.725502	36387.449219
75.026001	97617.3125
78.984497	38213.691406
87.449799	48469.480469
89.570099	34168.039062
93.036201	193264.296875
101.2584	33617.660156
103.6884	35963.070312
108.011002	1964821.0
108.020103	168497.296875
108.995499	84323.640625
120.641403	37601.339844
122.817802	43014.578125
126.021599	5609785.0
126.033096	372216.5
126.038002	195080.796875
178.960297	34028.628906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122819
PEPMASS=126.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)(=O)O)N
INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122819
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122819
SCANS=6008
54.1721	7647.52002
56.142502	7880.419922
65.148598	7058.890137
78.984596	9270.25
104.849602	6160.740234
107.831001	6341.339844
108.011299	253640.40625
108.995102	10091.610352
126.021797	477173.6875
126.055702	8385.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122821
PEPMASS=126.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)(=O)O)N
INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122821
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122821
SCANS=6009
87.774498	6680.180176
108.011101	250044.0
108.995102	9134.25
123.5243	5872.430176
126.021698	479710.3125
126.065399	5797.540039
132.518494	7086.899902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122822
PEPMASS=126.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)(=O)O)N
INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122822
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122822
SCANS=6010
63.947498	6004.870117
73.363602	5875.47998
92.008598	6539.169922
92.081497	6350.509766
105.211899	6642.589844
108.011101	257999.203125
108.019699	14371.099609
126.021599	487054.90625
126.0653	6443.890137
153.502106	6649.259766
161.869995	5685.200195
173.4991	9884.549805
179.124603	5556.890137
199.850006	5365.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122825
PEPMASS=126.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)(=O)O)N
INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122825
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122825
SCANS=6011
60.106602	7151.069824
69.363701	5976.669922
90.422997	7363.390137
93.652901	7073.290039
108.011101	249106.203125
108.995399	14491.769531
115.090103	6099.410156
126.021599	456460.40625
126.066002	10181.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122827
PEPMASS=126.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)(=O)O)N
INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122827
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122827
SCANS=6012
61.629799	6884.990234
91.631302	7180.490234
108.011002	253063.59375
118.1651	7490.189941
126.0215	508225.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122828
PEPMASS=126.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Taurine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)(=O)O)N
INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122828
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122828
SCANS=6013
51.682201	4299.120117
108.0112	47475.761719
173.517105	4618.279785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122830
PEPMASS=133.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CN
INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122830
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122830
SCANS=6014
53.038601	96288.648438
64.566002	47328.21875
68.049202	657380.5
68.053802	92401.84375
70.060097	3976175.0
70.064796	109041296.0
70.069702	17252610.0
70.072098	3952260.0
71.048698	289701.90625
74.023697	63798.671875
87.0914	83501.492188
88.0756	85113.773438
97.0756	317825.3125
98.059898	125333.703125
115.086304	6246365.0
115.096397	489479.8125
115.100601	207397.90625
116.070297	39519240.0
116.080498	3193725.0
116.0849	1363471.0
133.096893	3765882.0
133.109299	242258.796875
173.478302	89676.359375
180.474396	47822.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122832
PEPMASS=133.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CN
INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122832
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122832
SCANS=6015
51.1451	151842.40625
52.2934	162278.90625
53.0387	180757.59375
56.9151	157065.296875
63.663799	157832.796875
67.599403	158246.796875
68.049301	1088701.0
68.053703	322924.90625
70.060097	4844394.0
70.064903	148416800.0
70.069702	24020550.0
70.072098	5542865.0
71.049202	305183.3125
97.076202	249159.90625
98.060303	253809.40625
115.086304	9139526.0
115.096497	837467.3125
116.070297	57874760.0
116.080498	4654263.0
116.084999	2129355.0
133.096893	5282255.0
173.478195	278392.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122834
PEPMASS=133.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CN
INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122834
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122834
SCANS=6016
63.685101	280408.8125
68.0494	577788.875
70.060097	3139198.0
70.064796	89826080.0
70.069702	13994000.0
70.072098	3332193.0
71.0494	275422.8125
86.304604	300771.6875
88.075798	272640.3125
88.816101	240276.90625
90.327301	263063.1875
97.076202	277735.6875
115.086304	5173209.0
116.070297	32454090.0
116.080498	2508829.0
116.084999	1107556.0
123.231598	263599.90625
133.096893	3062479.0
206.239395	253765.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122836
PEPMASS=133.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CN
INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122836
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122836
SCANS=6017
57.627998	86407.34375
68.049301	307195.40625
69.643898	86926.796875
70.060204	1313824.0
70.064903	38031500.0
70.069702	5907115.0
70.072098	1425302.0
71.048798	99663.9375
74.562103	83816.921875
85.168198	88726.171875
95.786003	115311.101562
97.075897	112105.5
104.731003	91621.132812
115.086304	2254159.0
116.070396	13250650.0
116.080597	1020536.0
116.084999	479348.3125
119.613998	91372.507812
133.097	1127796.0
157.726395	99859.359375
177.245895	85808.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122837
PEPMASS=133.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CN
INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122837
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122837
SCANS=6018
53.038601	51785.0
53.280102	72333.070312
53.700298	51340.128906
56.026199	56705.5
57.1754	55411.238281
67.541199	58773.960938
68.049202	244292.703125
70.060097	1385104.0
70.064796	39592320.0
70.069702	6247719.0
70.072098	1451813.0
71.049202	95237.726562
97.075798	96515.726562
98.060097	54136.320312
115.086304	2383843.0
115.096497	183766.09375
116.070297	14080560.0
116.080498	1105677.0
116.0849	479693.6875
133.096893	1362152.0
160.928696	61905.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122839
PEPMASS=133.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CN
INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122839
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122839
SCANS=6019
53.038399	48719.75
56.709999	32521.919922
68.049202	410404.5
69.901802	54919.820312
69.905502	55053.429688
69.983704	153413.0
69.987099	467158.40625
69.991203	459909.6875
69.997002	164531.203125
70.001602	57432.171875
70.064697	50178320.0
70.130402	57226.410156
70.135201	185542.0
70.140602	544608.875
70.144402	262526.0
70.147797	43375.789062
70.1493	58223.171875
70.153397	46269.289062
70.224503	73130.546875
70.2286	70903.40625
71.048698	147738.0
75.519501	30687.589844
89.419899	35180.75
97.0756	127498.703125
98.059898	56062.269531
115.086197	1171791.0
115.9049	70635.820312
115.912903	73383.820312
116.070198	8762731.0
116.212097	35617.53125
116.231697	77769.773438
116.2397	50101.660156
133.096603	339223.5
151.6194	35774.128906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122841
PEPMASS=133.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CN
INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122841
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122841
SCANS=6020
53.038399	86228.382812
64.272797	65619.242188
68.049202	477290.6875
69.974503	136888.296875
69.978798	246087.59375
69.983101	326309.1875
69.989304	1294366.0
69.995003	152557.296875
70.003998	72100.039062
70.009697	80225.0625
70.064796	68469368.0
70.1231	99203.273438
70.137001	357165.1875
70.1436	1255859.0
70.148804	289120.59375
70.153397	141313.59375
70.157997	78940.953125
70.162804	79953.203125
71.049103	126736.898438
76.7416	57295.378906
78.640503	68168.320312
87.091698	82047.007812
97.0756	212757.0
115.086197	1573396.0
115.896698	81057.046875
115.909203	146250.90625
116.070297	11618480.0
116.226303	73650.84375
116.237801	135517.0
133.096802	358004.3125
134.126099	62134.890625
147.462097	60794.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122843
PEPMASS=133.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CN
INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122843
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122843
SCANS=6021
62.023399	76100.867188
62.068501	77779.273438
68.049202	515504.3125
70.064903	74994416.0
71.049202	210414.796875
84.747398	102022.0
88.059303	77338.03125
88.341202	82627.507812
97.076103	101857.398438
101.066002	99986.5625
103.501198	78975.257812
105.146896	79609.25
115.086403	1789545.0
116.070396	11188590.0
119.249496	93454.320312
133.096893	448322.3125
173.554199	91931.617188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122844
PEPMASS=133.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CN
INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122844
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122844
SCANS=6022
53.038399	145436.40625
58.716599	89386.296875
65.291496	83061.90625
68.049202	591675.6875
70.064796	66473208.0
71.048798	201051.40625
73.1091	81948.367188
94.983002	74071.5625
97.075897	131766.5
115.086304	1418734.0
115.094101	98147.453125
116.070297	10570290.0
129.258698	84468.570312
133.096802	337349.0
134.543396	101146.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122846
PEPMASS=133.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Ornithine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CN
INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122846
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122846
SCANS=6023
56.267601	72936.75
61.555801	85748.992188
68.049202	409780.3125
70.064796	53936232.0
71.048897	137381.296875
86.3311	64115.859375
97.0756	86813.40625
115.086304	937594.125
116.070297	8102731.0
133.097	250465.59375
134.501694	71352.078125
173.516205	96971.726562
205.924896	76400.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122848
PEPMASS=133.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Ornithine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CN
INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122848
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122848
SCANS=6024
70.065002	38511.429688
83.145401	3486.209961
92.07	3549.879883
114.742798	5086.870117
114.750198	4152.109863
115.086403	2852312.0
115.423599	5119.47998
115.431602	6433.52002
116.070297	2287019.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122850
PEPMASS=133.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-Ornithine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CN
INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122850
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122850
SCANS=6025
56.350498	4460.75
70.064903	46106.539062
106.267303	4585.200195
115.086197	2950943.0
115.548203	4421.140137
116.070198	2353845.0
153.363998	4573.47998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122851
PEPMASS=140.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphonoacetate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)P(=O)(O)O
INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122851
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122851
SCANS=6026
56.416801	8309.950195
62.9627	26644.720703
64.978401	1092685.0
64.982803	180570.0
64.984901	47481.058594
66.994202	13209.549805
80.973602	42269.039062
81.982002	12256.870117
82.988998	69453.859375
94.988998	70312.09375
97.008102	16250.849609
97.014999	7665.0
98.983902	3344339.0
98.991997	338452.59375
98.995697	116006.5
100.988197	12393.379883
104.9739	14281.419922
112.999603	715519.0
113.009399	57493.558594
116.994499	70686.851562
122.983902	11231430.0
122.995003	841511.5
122.999901	375515.3125
124.988197	12758.089844
140.994507	4248583.0
141.008301	250713.0
141.013702	148525.5
142.9991	15931.700195
155.010406	9212.889648
159.005295	34608.539062
165.330002	8124.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122853
PEPMASS=140.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphonoacetate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)P(=O)(O)O
INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122853
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122853
SCANS=6027
61.462601	29960.220703
64.9785	1191989.0
64.982597	90128.851562
77.5504	31728.820312
81.519897	28352.199219
82.988899	81629.34375
89.699402	30584.460938
93.886101	24227.779297
94.989197	49938.578125
98.983902	3873077.0
98.991699	215684.59375
98.995201	123337.898438
112.999496	771638.3125
116.994499	104437.296875
119.649696	29282.060547
122.983902	12187670.0
122.994598	486824.3125
122.999298	374698.09375
140.994507	4296139.0
141.013504	132964.90625
142.627304	27484.539062
159.005295	78303.71875
167.198395	29271.589844
173.496201	51605.859375
180.031601	25009.720703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122855
PEPMASS=140.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphonoacetate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)P(=O)(O)O
INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122855
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122855
SCANS=6028
57.785099	7678.649902
58.912201	8895.660156
60.0326	9210.769531
64.978401	322783.59375
64.982697	51996.921875
78.996696	11573.25
80.973801	17237.599609
82.989197	21015.880859
86.274696	8279.330078
87.584702	9092.089844
94.989098	24479.859375
95.0858	13281.740234
97.007301	26200.740234
98.983803	918455.6875
98.991898	87331.40625
98.995499	34508.210938
99.003098	35871.789062
112.999496	227346.203125
113.009102	13887.759766
113.018501	51991.339844
116.994698	19057.550781
122.983803	3636890.0
122.994904	258697.796875
122.999702	121946.796875
125.011299	8385.540039
140.9944	1480675.0
141.008194	81542.492188
141.013596	64486.398438
159.0056	15954.94043
184.635605	8953.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122856
PEPMASS=140.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phosphonoacetate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)P(=O)(O)O
INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122856
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122856
SCANS=6029
53.073002	7381.890137
53.205299	7389.180176
71.9188	8194.269531
80.9739	18792.230469
81.982201	8217.330078
94.171501	8563.049805
95.085403	11217.330078
122.983902	5276199.0
122.994904	397642.0
122.999802	182872.296875
124.988503	12202.179688
125.821198	8210.599609
140.994507	5557714.0
141.008194	331478.8125
141.013702	198442.40625
142.999207	14342.820312
159.005402	39383.339844
172.290604	8353.450195
173.499207	12993.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122858
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122858
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122858
SCANS=6030
55.054001	988176.3125
56.049198	9852774.0
56.0527	1965068.0
67.053902	2408761.0
77.199898	252621.40625
82.065201	437149.0
83.073601	399210.8125
84.074097	10554040.0
84.080399	305941184.0
84.0868	39133600.0
84.089699	10160440.0
85.064598	604157.1875
112.075203	1737357.0
126.091003	207651600.0
126.1026	14796200.0
126.107399	6560693.0
129.1026	553972.3125
130.085999	9655507.0
131.494293	258800.5
143.117599	23499970.0
143.131607	1419673.0
147.112503	1508772.0
172.096207	278706.90625
173.473907	531793.875
180.061401	258537.796875
189.123199	52041688.0
189.143906	2342226.0
189.153	1531374.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122860
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122860
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122860
SCANS=6031
51.2388	876671.5
53.191799	1045578.0
53.225201	1003200.0
55.054199	1674225.0
56.049301	13903500.0
56.0527	2955754.0
67.054001	4015959.0
78.583099	911007.875
79.618401	1239736.0
84.074203	16155640.0
84.080498	470782112.0
84.086899	59567660.0
84.089798	15036740.0
85.0653	927674.625
85.343803	1009133.0
112.0755	3771428.0
126.091103	367548704.0
126.102699	26118490.0
126.107498	11620920.0
130.085999	16704280.0
143.117706	42255152.0
147.112701	2907821.0
173.496002	2221137.0
189.123306	86014864.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122862
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122862
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122862
SCANS=6032
51.403801	1577515.0
56.049301	13161700.0
56.0527	2851486.0
67.054298	2243912.0
79.584099	1733769.0
84.074203	12300230.0
84.080498	378924704.0
84.086899	47171920.0
84.089798	12950920.0
102.003304	1458706.0
112.075897	1545894.0
126.091103	249046208.0
126.102699	17360780.0
126.107498	7854699.0
130.086105	11892610.0
143.117706	30460770.0
189.123306	60985920.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122864
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122864
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122864
SCANS=6033
54.835899	983351.125
55.054401	1176224.0
56.049198	12059770.0
56.0527	2884966.0
56.3596	971959.375
65.3806	1017804.0
67.054298	2303802.0
75.555603	950546.0
75.587898	891784.3125
84.074097	11161700.0
84.080498	341395104.0
84.0868	43204848.0
84.089798	11915250.0
88.776398	1044630.0
126.091003	198098208.0
126.102699	13305270.0
126.107399	6196148.0
130.085907	9122182.0
134.869995	1150598.0
143.117706	23965110.0
154.016495	984953.8125
189.123306	50577980.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122866
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122866
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122866
SCANS=6034
53.8596	961667.375
56.049301	6086514.0
67.054298	1824210.0
73.789101	724717.125
84.074097	6351455.0
84.080498	189003392.0
84.086899	23885960.0
84.089798	5976495.0
112.075996	1219212.0
123.471703	815881.5
125.765198	811849.8125
126.091103	134769600.0
126.102699	9330954.0
126.107498	4618013.0
130.0858	5095034.0
143.117706	16424310.0
174.363693	997000.1875
189.123306	32599770.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122868
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122868
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122868
SCANS=6035
62.789101	221131.59375
67.067703	261423.296875
70.922699	251285.90625
71.695999	217989.09375
83.637497	221971.296875
84.080597	4624790.0
84.0867	529020.875
93.924797	221997.796875
103.522797	253150.796875
126.091003	131819296.0
126.1026	10235500.0
126.107498	4278965.0
130.087006	505961.8125
136.416504	235947.703125
143.117599	34383300.0
143.131607	2205714.0
143.137207	1050218.0
150.878799	234272.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122870
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122870
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122870
SCANS=6036
59.559799	231738.0
65.032898	229771.40625
81.850998	224190.296875
84.080597	5542437.0
84.0867	654040.375
109.600502	241108.796875
126.091103	153652496.0
126.102699	10931390.0
126.107498	4830759.0
130.085999	795081.375
143.117706	36904568.0
143.131699	2085706.0
143.137299	1244135.0
160.9702	212538.296875
171.1129	274046.59375
173.475296	384066.90625
176.856598	284550.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122871
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122871
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122871
SCANS=6037
53.0191	296825.59375
68.330399	293002.8125
84.080597	6888628.0
84.0867	705338.8125
126.091003	190885904.0
126.1026	13580980.0
126.107498	6153849.0
129.102203	335871.09375
130.087006	552007.6875
143.117706	45198020.0
143.131607	2699224.0
143.137405	1476409.0
169.347397	277844.0
173.476593	559414.875
191.601593	313807.09375
192.366196	284195.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122873
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122873
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122873
SCANS=6038
61.788399	264133.90625
62.3792	277067.1875
65.126503	288035.09375
84.080597	4215888.0
115.746803	298605.90625
126.091103	119095696.0
126.102699	8449249.0
126.107498	3905724.0
143.117706	29561250.0
143.131699	1670954.0
143.137894	859116.625
171.111801	339961.5
173.496597	717385.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122875
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122875
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122875
SCANS=6039
62.183201	167514.296875
84.080704	975439.6875
126.091103	29276210.0
126.102699	2016267.0
126.107498	983689.125
130.087006	207039.09375
143.117706	6451938.0
156.007706	178061.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122877
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122877
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122877
SCANS=6040
55.054001	1109892.0
55.746899	392808.59375
56.049301	12078790.0
63.6208	357428.5
67.053902	2988512.0
83.977203	928532.1875
84.080399	330419584.0
84.187698	1305656.0
85.064201	478619.8125
94.306999	463635.0
99.0895	423533.5
105.496803	375931.3125
112.075302	1470965.0
126.091103	120420000.0
130.085999	6761689.0
143.117493	3388201.0
147.112595	979391.3125
189.096802	370570.09375
189.102798	486248.8125
189.123199	6762111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122879
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122879
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122879
SCANS=6041
55.0541	1517246.0
56.049198	11424190.0
61.067902	636914.3125
64.301102	664315.8125
67.053902	3666132.0
68.365997	629067.3125
69.8368	759382.375
69.869202	624767.6875
76.831902	663996.375
83.978401	3003417.0
84.080399	387188704.0
84.180702	1040396.0
84.185997	2517692.0
103.604698	706525.625
112.0756	1932234.0
125.903099	853812.3125
126.091003	161329504.0
126.284103	992584.6875
130.085907	8537775.0
143.117599	4208189.0
147.113098	936540.375
177.054794	615716.625
189.123001	9295859.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122880
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122880
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122880
SCANS=6042
54.268799	789427.375
55.0541	1764973.0
56.0494	11620200.0
60.475498	744658.375
64.565598	673152.625
67.054001	2553649.0
73.089302	651089.5
83.9786	3334458.0
83.992798	638245.375
84.080498	293402816.0
84.179497	1573722.0
84.1856	1911621.0
84.259598	829078.625
112.075699	923340.3125
125.904198	830514.875
126.091202	117182200.0
130.086197	5429307.0
143.117798	3717647.0
144.153107	729442.375
173.502502	877719.8125
189.123306	7497028.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122882
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122882
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122882
SCANS=6043
52.388699	683539.3125
54.9063	654612.0
56.049301	6848466.0
58.329399	642370.3125
58.404701	729749.625
62.181999	653003.0
67.054199	1469441.0
83.9776	2054844.0
84.080498	238149200.0
84.186501	1443241.0
99.745201	727674.3125
112.075798	823592.375
124.085297	646340.125
126.091202	97350680.0
126.286499	685626.6875
130.086105	5552714.0
143.117706	3504113.0
147.112793	792881.8125
160.541397	658208.875
189.123306	4971816.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122884
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122884
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122884
SCANS=6044
55.047298	483299.40625
55.054001	718847.6875
55.3633	631244.875
56.0494	6779842.0
67.0541	2059955.0
81.740799	575591.8125
83.9785	627997.3125
84.080597	196750304.0
84.180496	745384.375
84.190002	610736.875
85.064003	470364.1875
112.076103	1104954.0
126.091301	79464712.0
130.086304	4436171.0
143.117599	2018135.0
189.123505	4723437.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122885
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122885
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122885
SCANS=6045
56.050098	4316.459961
56.7845	5347.430176
74.993698	4205.669922
77.986504	4063.909912
83.0737	9814.099609
83.9786	8109.509766
84.0812	1173566.0
84.181099	5185.180176
84.189697	3963.26001
98.146004	4459.709961
103.527496	4550.819824
112.076202	15488.629883
125.697502	14543.129883
125.709297	8099.290039
125.880501	8975.120117
125.9039	88270.273438
125.913498	25302.070312
125.921402	11703.629883
125.935402	8682.360352
125.945801	7826.700195
126.092003	14070940.0
126.243301	9792.009766
126.259003	13307.790039
126.268303	12427.480469
126.275002	50170.96875
126.2892	30763.769531
126.299599	14341.679688
126.312798	4800.549805
126.487602	10171.379883
129.103104	18156.289062
130.087097	57692.5
142.891205	12321.620117
143.118698	2142441.0
143.339905	9233.549805
147.113403	6662.310059
171.114105	12340.219727
172.097702	4538.52002
189.124695	438280.8125
190.127701	10473.540039
202.080002	944.789978
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122887
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122887
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122887
SCANS=6046
50.451302	33589.199219
58.547798	34472.089844
64.940498	41315.550781
84.080498	2348399.0
124.392303	39572.660156
125.6978	71075.726562
125.905899	526328.8125
125.923103	37446.488281
125.998901	65306.730469
126.091103	37158840.0
126.251602	34002.25
126.271004	221391.796875
126.2827	285752.6875
126.298401	36425.789062
130.086105	126336.398438
132.520798	40785.871094
142.893295	87238.59375
143.117706	7088037.0
143.337097	62945.21875
143.347305	58954.121094
171.109894	36290.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122889
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122889
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122889
SCANS=6047
51.762299	90044.632812
57.216	89827.507812
62.988899	77383.09375
84.080498	1502504.0
93.443398	87421.34375
107.310501	98565.226562
115.917297	99915.601562
125.887001	90155.351562
126.091103	27432420.0
126.289001	106873.703125
130.086105	150907.296875
143.117706	4827385.0
173.498093	118173.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122891
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122891
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122891
SCANS=6048
66.949203	63896.980469
81.974197	90027.828125
84.080597	569413.875
85.249496	59567.609375
89.547501	73521.640625
120.272202	71641.476562
125.904404	137124.59375
126.091202	9056637.0
126.2826	75144.546875
135.781204	76877.679688
143.117706	1882053.0
159.766403	63884.359375
193.442505	61672.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122893
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=AC-LYS-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122893
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122893
SCANS=6049
51.4697	13713.370117
51.691299	14281.219727
52.5047	12899.230469
55.1964	14298.080078
55.952599	14487.480469
56.509899	15074.580078
65.306503	13626.419922
84.080498	71851.976562
91.435699	17224.400391
105.520302	15072.889648
126.091202	1833888.0
143.117798	385679.1875
176.850006	15991.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122894
PEPMASS=222.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-D-mannosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122894
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122894
SCANS=6050
53.038399	163482.796875
53.0415	33432.808594
54.0341	14522.769531
55.017601	102143.703125
55.020901	21008.410156
55.053902	78389.03125
55.057201	14322.950195
56.049198	387649.6875
56.0527	73367.132812
57.033501	14931.700195
58.0289	12792.660156
58.064899	15397.969727
60.044102	300939.90625
60.048	56483.191406
61.028099	261926.703125
61.032101	45449.289062
64.903198	8701.910156
68.049103	118105.203125
68.053703	17478.599609
69.033096	300611.09375
69.037903	43300.679688
70.028503	18847.650391
70.064796	156472.59375
70.069702	25973.699219
71.012703	18710.230469
71.048798	40134.949219
72.043999	72915.328125
73.028099	30552.660156
73.032501	12361.639648
80.049202	160632.40625
80.054901	17292.390625
81.033096	289046.90625
81.0392	30519.619141
82.028397	44238.308594
82.064796	69999.046875
83.012398	73453.320312
83.036499	39743.628906
83.048798	38644.308594
84.037697	259453.796875
84.043999	8086845.0
84.0504	971040.625
84.053299	286173.8125
84.460999	7755.740234
85.028	60995.261719
86.059601	23381.050781
92.717598	8074.439941
96.043999	1616251.0
96.051804	161272.796875
96.055199	54220.269531
97.028	368540.6875
97.035698	32997.589844
97.051804	39403.449219
98.0233	35802.390625
98.030296	13215.610352
98.0597	556529.875
98.067703	51761.949219
99.043701	87687.859375
100.038803	34276.378906
101.022903	29929.210938
102.054497	27353.210938
102.0616	10963.820312
103.038902	17910.939453
108.043999	84479.328125
109.028099	299530.09375
109.037201	22280.070312
110.059601	52204.089844
113.047302	19616.220703
114.054604	87943.179688
116.070396	25331.380859
124.039001	45205.941406
126.054604	11214100.0
126.0662	745019.5
126.0709	368778.40625
127.038597	126496.0
127.057602	12460.929688
138.054596	4821242.0
138.067596	286757.1875
138.073303	158521.59375
140.071304	18588.449219
144.065201	1261851.0
144.079193	68371.84375
144.085297	43293.269531
146.199707	11199.860352
146.219696	14443.910156
156.065796	8568.830078
162.075897	29085.019531
168.065308	1080663.0
168.083206	47544.671875
168.090393	31331.359375
173.496704	15717.280273
186.075897	810520.375
186.095596	30129.800781
186.104706	26000.439453
204.086594	1123761.0
204.110107	35373.210938
204.1203	29578.019531
222.096603	35149.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122896
PEPMASS=222.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-D-mannosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122896
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122896
SCANS=6051
53.038399	68311.578125
53.0415	19673.679688
54.034	10276.280273
55.017601	44088.199219
55.054001	24800.550781
56.049198	170749.0
56.0527	32503.140625
57.033401	16115.360352
58.0289	11155.620117
60.044201	124809.5
60.047901	20993.800781
61.028198	105152.0
61.032001	16311.339844
68.049202	67793.273438
69.033203	137265.59375
69.037903	25768.300781
70.028603	10651.580078
70.064796	75829.023438
71.049301	12735.629883
72.043999	27258.050781
73.028603	15415.719727
80.049202	87056.648438
80.054802	13028.950195
81.033203	143491.796875
81.039101	15272.69043
82.0289	14410.040039
82.064796	27630.789062
83.012497	41901.53125
83.036499	18852.300781
83.0495	16458.550781
84.037804	120335.296875
84.044098	3757677.0
84.0504	468736.1875
84.053398	129117.703125
85.028099	24134.839844
86.059998	14923.459961
96.044098	771915.8125
96.051804	77433.578125
97.028099	183995.09375
97.052101	17077.910156
98.0233	15039.360352
98.059799	308812.09375
98.067596	29468.339844
99.0438	46946.238281
100.0392	20342.539062
101.023598	17863.939453
102.055199	9662.830078
104.567703	8287.849609
108.044098	41943.140625
109.028099	155443.90625
109.037201	12220.290039
110.060303	19650.869141
114.054703	41122.71875
124.039902	16485.869141
126.054703	4947671.0
126.066299	343597.40625
126.071098	158457.90625
127.038803	53117.980469
138.054703	2480681.0
138.067795	156307.796875
138.073502	76470.523438
144.065308	604319.125
144.085907	16402.539062
146.204605	16693.359375
162.075897	9782.780273
168.065399	496999.59375
168.083206	23934.669922
186.076096	368327.5
186.095901	18069.769531
204.0867	522082.3125
222.099304	20093.810547
222.4608	8389.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122898
PEPMASS=222.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-D-mannosamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122898
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122898
SCANS=6052
53.038399	29668.650391
55.017899	12481.839844
55.054298	15838.650391
56.049198	59880.839844
60.044201	57803.628906
60.047901	17802.470703
61.028198	38497.410156
68.049103	27864.140625
68.053001	10583.959961
69.033203	71963.492188
70.064903	24559.679688
72.044296	11729.980469
80.049202	35092.679688
81.033203	71396.476562
82.064903	18318.470703
83.012802	12520.570312
84.037697	47651.0
84.044098	1426270.0
84.0504	173722.796875
84.053299	49438.910156
84.655899	7711.859863
85.028503	12249.950195
88.353104	8380.25
96.043999	325679.90625
96.051697	30592.439453
97.028	82590.203125
98.0597	99564.828125
98.067398	8954.040039
99.0439	14509.209961
108.044296	19220.689453
109.027901	58708.878906
114.055496	18562.820312
124.039597	9502.160156
126.054604	1786882.0
126.066299	125634.898438
126.070999	57569.0
127.038597	27098.650391
127.048203	10638.469727
138.054703	1034173.0
138.067596	62781.511719
138.073395	38143.730469
144.065308	249179.90625
146.1978	10942.519531
146.218506	17972.220703
168.065308	235785.296875
173.496704	9140.089844
186.075897	147971.296875
192.9776	8877.769531
203.615005	8391.469727
204.086594	184489.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122900
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122900
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122900
SCANS=6053
55.017601	2018420.0
55.021	431770.6875
55.0289	1322832.0
55.0322	262994.09375
57.033199	2962675.0
57.0368	615525.625
59.048901	360062.59375
59.051899	143766.40625
61.028198	714516.8125
69.033096	1526686.0
69.044502	295349.3125
71.012497	992386.375
73.028099	1499881.0
73.033203	319202.0
80.107399	138016.09375
82.039597	1758949.0
85.028	1853646.0
86.820999	149036.203125
87.043999	325182.3125
96.055397	357573.90625
97.028	1307084.0
103.038696	352833.6875
110.0345	40121760.0
110.0439	3320102.0
110.048103	1374547.0
115.038597	1129545.0
124.050201	853000.125
124.060097	264463.5
127.061096	45656880.0
127.072601	3036744.0
127.077698	1591902.0
128.045105	69354640.0
128.0569	4410733.0
128.061798	2473780.0
132.055405	174912.296875
133.049301	2027878.0
136.050293	527784.3125
138.029205	162761.09375
140.045105	487798.09375
148.965103	146049.203125
149.058807	136819.796875
150.066605	199924.59375
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166.677399	157841.0
169.072006	885988.625
170.055801	707885.375
176.046799	167294.40625
178.062195	158561.09375
188.045593	771021.6875
205.072098	413472.1875
206.056107	1297626.0
223.082397	760860.625
224.066696	1119366.0
242.077301	2001742.0
259.07959	141500.203125
259.103699	1892154.0
260.087891	5149846.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122902
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122902
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122902
SCANS=6054
52.450401	181238.296875
55.017601	2118476.0
55.021	512525.5
55.028999	1222706.0
55.0322	349237.90625
55.304798	174914.703125
57.033298	3021224.0
57.0368	686037.625
59.049198	261285.5
61.028099	601875.3125
69.033203	1609601.0
71.012497	1041160.0
73.028198	1513945.0
82.039703	1199916.0
85.028099	1993168.0
87.043999	543826.875
92.919197	171618.296875
96.055901	294780.0
97.028198	1529460.0
103.039299	403045.59375
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110.034599	42059260.0
110.043999	3748593.0
110.048302	1429965.0
115.038696	1330589.0
124.050301	961645.375
127.061203	53716240.0
127.0728	3951689.0
127.077904	1703412.0
128.045197	70735528.0
128.057007	5118322.0
128.061996	2377164.0
128.431198	175189.5
133.049301	2868814.0
136.050705	488968.6875
140.046295	317248.5
142.061295	351464.40625
152.045395	2355279.0
156.352402	204281.296875
164.045197	179707.59375
169.071396	775730.0
170.055893	754872.625
170.071198	191955.5
176.042892	189884.203125
188.0457	593248.875
194.056198	337844.1875
205.071793	585938.875
206.056396	1441454.0
223.083298	600798.375
224.066895	1484657.0
241.093704	284751.90625
242.077301	2710347.0
259.104095	2303736.0
260.087891	5858184.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122904
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122904
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122904
SCANS=6055
55.017601	1709593.0
55.020802	390226.59375
55.028999	897056.375
57.033298	3031523.0
57.0369	671620.875
59.049301	345573.8125
61.0285	662115.875
61.031601	267544.5
69.033203	1529922.0
71.012398	942383.125
73.028099	1317448.0
78.3778	284937.8125
82.039803	1505827.0
85.028099	2080320.0
85.993401	299064.59375
87.0438	381774.40625
97.028198	1172352.0
103.038902	423585.6875
104.182098	297406.59375
110.034599	38558072.0
110.043999	3538196.0
110.048401	1349930.0
115.038597	1166279.0
124.050201	922080.5
127.061203	57160500.0
127.072701	4231249.0
127.078102	1901150.0
128.045197	63274800.0
128.0569	4474266.0
128.062103	2347304.0
133.049393	3212724.0
136.049896	421064.3125
152.045105	1805038.0
169.0728	597205.1875
170.056793	560765.3125
188.046707	639946.3125
205.072296	493259.90625
206.055801	1379710.0
223.083801	671128.3125
224.066406	1406491.0
242.077103	2670083.0
259.104187	1980585.0
260.088013	6041482.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122905
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122905
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122905
SCANS=6056
55.0177	1741895.0
55.0289	1128167.0
55.0322	461885.6875
57.033298	2771959.0
61.0284	487731.5
69.033203	1112909.0
71.012604	885880.875
73.028099	1494705.0
82.039597	1351039.0
85.028099	1431662.0
87.044197	387562.3125
96.055298	625526.5
97.028099	1304064.0
100.985497	213633.203125
110.034599	36825260.0
110.043999	3166672.0
110.048302	1316362.0
115.038597	980687.625
124.050499	686039.375
127.061203	43645440.0
127.0728	3102595.0
127.078003	1308880.0
128.045197	60618640.0
128.057007	4299124.0
128.061996	1956712.0
133.049301	2320386.0
136.050293	275836.0
140.044998	385733.8125
142.0616	248584.703125
152.045303	1698564.0
169.071899	655698.375
170.057007	507205.6875
173.497894	586664.5
188.046097	518374.59375
205.072693	444475.3125
206.056503	1280675.0
214.622192	230248.296875
223.082703	764280.3125
224.066193	1341504.0
242.077194	2315681.0
259.103912	2184422.0
260.087891	4590509.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122907
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122907
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122907
SCANS=6057
55.017601	1467505.0
55.021099	359146.59375
55.0289	817204.375
57.033298	1917310.0
57.0368	439594.90625
59.049301	292172.8125
61.028099	629627.5
69.033203	1107415.0
69.044197	182948.09375
71.012497	752900.375
73.028099	1244624.0
73.541496	180027.09375
82.039703	1064065.0
85.028	1641817.0
87.044296	204157.203125
97.028	1175430.0
103.0392	290637.09375
110.034599	29444570.0
110.0439	2518521.0
110.048302	960203.8125
115.038803	769877.8125
117.208298	184950.703125
124.0504	520013.59375
125.493401	186742.09375
127.061096	39073752.0
127.072701	2725468.0
127.077797	1270876.0
128.045197	45839700.0
128.0569	3082449.0
128.061996	1723096.0
133.049194	2151479.0
136.0522	212390.5
140.046204	249052.09375
150.066498	215825.796875
152.045105	1667433.0
169.072098	548784.875
170.055695	520122.59375
188.0457	536107.125
205.072296	451579.90625
206.056198	992723.875
211.335205	232851.5
223.084106	420242.1875
224.066803	884465.375
226.014893	185444.203125
242.077301	1897673.0
259.103912	1650535.0
260.087891	4180546.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122909
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122909
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122909
SCANS=6058
79.446098	204931.5
110.0345	24138210.0
110.0439	2039719.0
110.048203	864823.375
127.061096	107110704.0
127.072601	7605390.0
127.077797	3606613.0
128.045105	24430500.0
128.0569	1624777.0
128.061905	881628.5
150.2798	238598.5
155.4151	210986.5
163.474701	227313.296875
169.071793	4268081.0
170.057098	227597.703125
193.071396	635380.125
205.071899	3268887.0
206.0569	336081.1875
223.082794	4081990.0
224.066895	570424.625
241.093307	5164287.0
242.077301	3454940.0
260.087799	10508410.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122911
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122911
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122911
SCANS=6059
81.934502	252458.0
91.514099	342774.90625
109.380402	253904.90625
110.034599	25933040.0
110.043999	2220602.0
127.061203	117484304.0
127.072701	8475046.0
127.077904	3864762.0
128.045197	26050360.0
128.057007	1886871.0
128.062393	558482.8125
169.071899	4829710.0
170.0569	314359.09375
175.3535	257150.40625
188.719803	270342.8125
193.072098	893716.3125
205.071899	3607562.0
206.056793	359426.90625
214.792099	239244.203125
223.082901	4618950.0
224.065796	296184.3125
241.093307	5557618.0
242.077301	3655212.0
260.088013	11203700.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122912
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122912
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122912
SCANS=6060
110.034599	25742890.0
110.043999	2124932.0
110.047997	851488.625
127.061203	117328000.0
127.072701	8339867.0
127.077904	3924340.0
128.045197	26795000.0
128.057098	1832370.0
128.062302	572262.1875
152.0457	356685.6875
169.071793	4881042.0
170.056198	417911.09375
193.072601	617918.875
205.072006	4074091.0
223.082794	4736949.0
241.093201	5669158.0
242.077301	3865844.0
244.034393	315939.59375
260.088013	11692200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122914
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122914
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122914
SCANS=6061
71.136803	248774.296875
78.573502	278270.0
110.034599	3519744.0
111.204399	304846.59375
127.061203	19507950.0
127.072601	1294673.0
128.045197	4094792.0
128.056702	406180.6875
169.071899	764690.875
205.072205	725752.1875
223.083206	867591.3125
241.093796	1078057.0
242.077194	758231.625
260.088409	1567976.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122916
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122916
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122916
SCANS=6062
70.005898	81134.0625
71.467697	82006.039062
110.034599	679221.1875
127.061203	3770572.0
127.072403	229049.09375
128.045105	705942.375
128.056305	174716.59375
169.073303	118660.703125
173.476593	330143.8125
205.073303	114672.703125
223.082596	122104.203125
242.076294	153161.703125
260.088715	297853.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122918
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122918
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122918
SCANS=6063
55.0177	5304223.0
55.028999	2846701.0
57.033401	9537222.0
59.049099	980383.875
61.028301	1981450.0
69.033302	3635769.0
69.044899	579612.0
71.012604	1793692.0
73.028297	3693775.0
82.039902	4406779.0
85.028198	4836796.0
87.0438	916699.125
96.055298	798304.625
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103.039497	562205.0
108.056198	486035.59375
110.034798	110260400.0
115.038696	2855758.0
124.050797	1218985.0
127.061401	66841800.0
128.045395	122697904.0
133.0495	2231140.0
140.044998	901511.875
150.2341	540588.625
152.045593	3046927.0
169.072601	767164.3125
170.057007	908672.375
188.0448	667178.125
206.056198	993140.375
224.066605	540150.3125
242.076904	1036733.0
260.087311	1645260.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122920
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122920
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122920
SCANS=6064
55.0177	4845619.0
55.028999	2705995.0
57.033401	7768599.0
59.049	818421.875
61.028301	1267940.0
69.033203	3824183.0
69.684196	478550.6875
71.012604	2425029.0
73.028198	3481001.0
82.039902	2809605.0
85.028198	3973596.0
87.043999	918995.875
90.528999	484917.6875
96.055496	546425.375
97.028198	3274966.0
103.038498	646071.125
109.882301	701155.125
110.034698	101424400.0
115.038803	2666941.0
124.050797	1358228.0
127.061302	75442112.0
128.045395	114636200.0
128.242401	587294.1875
130.624207	462819.5
133.049393	3319191.0
136.050705	644074.125
140.045593	1074141.0
152.045593	3502978.0
153.050507	479342.6875
157.677505	465347.0
169.071899	776214.8125
170.055405	1241795.0
188.045593	712934.5
206.055801	1247597.0
214.947296	497590.90625
224.066406	997254.875
242.078506	852861.625
253.337494	469784.09375
260.088104	1681623.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122922
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122922
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122922
SCANS=6065
55.0177	4935541.0
55.028999	3115466.0
57.033298	7158240.0
57.061001	587594.875
59.048801	826882.8125
61.028198	998334.0
69.033302	3035030.0
69.044998	688664.125
71.012497	2066785.0
73.028198	3318368.0
82.039803	3908377.0
85.028198	3711529.0
87.043999	852988.625
97.028198	3420175.0
102.174599	656478.0
103.038902	685553.3125
110.034798	98813600.0
115.038803	2445118.0
124.050301	1600805.0
127.061302	70064792.0
128.045395	105476800.0
133.049393	2216671.0
134.796799	557701.6875
152.045303	2480236.0
170.055496	829007.0
183.278702	628880.125
188.046204	708792.8125
206.056107	1094582.0
224.066101	741947.125
242.078705	1361917.0
260.087708	1714447.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122923
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122923
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122923
SCANS=6066
55.017601	4882190.0
55.028801	2572272.0
57.033199	7489411.0
59.048901	901948.3125
61.028198	1531713.0
61.129101	457719.09375
69.033096	3885841.0
71.012398	2588164.0
72.231201	538956.125
73.028099	3196979.0
81.732399	549126.0
82.039497	4033413.0
84.976303	459579.5
85.028099	3775907.0
94.039703	473236.59375
96.055496	743849.0
97.028	2341888.0
103.0382	574252.875
110.0345	94589984.0
111.814499	432047.40625
113.5541	530272.3125
115.038498	2678325.0
119.860001	424270.5
124.050301	1501551.0
127.061096	59381280.0
128.044998	105041904.0
133.048996	2780303.0
136.050003	561287.875
152.045197	2965424.0
161.746506	480612.40625
169.072098	612466.125
170.055496	588040.8125
188.044998	716222.8125
193.658493	473900.5
206.054993	949440.6875
206.601395	488188.1875
224.065704	902802.625
260.088104	1149319.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122925
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122925
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122925
SCANS=6067
53.899502	498389.3125
55.0177	4482571.0
55.028999	2151687.0
57.033298	6759296.0
59.7729	536007.0
61.028198	1473748.0
69.033302	3593821.0
71.012398	1919031.0
73.028198	2835586.0
77.261101	554192.125
82.039703	2665667.0
85.028099	2748958.0
97.028099	2390827.0
110.034698	83539024.0
115.038902	1765720.0
124.050797	866158.3125
127.061203	44259500.0
128.045197	93517616.0
133.049194	1811212.0
136.050201	616902.125
138.386307	529062.125
152.045395	2302401.0
173.516907	949475.875
188.0457	766479.8125
206.055893	1164794.0
242.076294	713126.0
249.655396	507469.3125
251.449402	644403.8125
260.087891	1297391.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122927
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122927
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122927
SCANS=6068
85.988403	50120.238281
87.258301	53337.121094
100.574501	55182.730469
109.8853	137700.5
110.034798	7329841.0
110.188698	133366.0
111.2948	48997.058594
126.863701	116052.703125
126.876404	616347.125
127.061302	34746832.0
127.252998	516428.90625
127.857803	120678.601562
128.045303	6795863.0
128.238205	86379.09375
159.740402	67618.390625
169.056595	108994.296875
169.072006	1297343.0
170.056793	87603.40625
178.753601	52016.648438
193.071899	213005.40625
205.072006	1034922.0
206.055801	101016.398438
223.082703	923143.8125
224.067093	76547.273438
241.093002	1274897.0
242.076996	928367.875
260.087799	3056032.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122928
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122928
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122928
SCANS=6069
77.887703	95859.0625
81.819603	80815.320312
83.331703	99718.953125
96.1847	91208.773438
97.028198	106183.5
110.034599	9501463.0
115.472504	86928.3125
126.868896	129795.796875
127.061096	44668968.0
127.257401	111900.0
128.045197	9068607.0
152.045303	111501.601562
169.071793	1775784.0
193.072296	281906.1875
202.701996	93357.921875
205.072006	1352320.0
206.056198	120330.898438
222.152695	91521.296875
223.082703	1435904.0
224.066406	177656.09375
232.228195	96328.59375
241.093307	1731113.0
242.077194	1087281.0
254.043793	115054.203125
260.088013	3796659.0
260.119293	210052.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122930
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122930
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122930
SCANS=6070
110.034599	8088187.0
127.061096	39503400.0
128.045197	7841197.0
128.055405	161404.5
129.155396	127199.5
169.071594	1235368.0
173.532196	143945.59375
205.071899	1010219.0
208.779907	121460.703125
223.082397	1284375.0
225.513107	136182.40625
226.530594	131380.40625
241.092697	1308011.0
242.076996	1012252.0
260.087799	3016011.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122932
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122932
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122932
SCANS=6071
110.034599	5021946.0
122.966202	87989.039062
127.061203	23564490.0
127.262299	103396.296875
128.045197	4504355.0
156.240005	98269.523438
160.109299	92739.546875
169.071793	835054.6875
173.518204	101330.703125
193.072098	145904.0
205.071793	618855.625
223.082794	573705.875
241.093201	751461.3125
242.077301	550139.875
260.087799	1868580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122933
PEPMASS=259.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acadesine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122933
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122933
SCANS=6072
73.343597	51756.941406
103.613899	71330.390625
110.034698	1696778.0
127.061203	8057904.0
128.035095	101491.5
128.045303	1436638.0
169.072205	249407.0
205.072098	239736.5
223.082306	291744.5
241.093201	260524.09375
242.076599	161678.796875
260.088104	692587.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122935
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citicoline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122935
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122935
SCANS=6073
58.063	8974.679688
58.066002	34593.671875
59.073601	13456.570312
60.080601	82685.882812
60.084301	13822.860352
63.797501	7482.669922
66.6007	7090.180176
70.579201	7859.350098
71.073097	18767.789062
86.0961	516813.0
86.102699	63597.800781
97.028099	72996.351562
98.984299	24925.669922
104.106697	144603.703125
112.050301	207902.09375
112.059898	18380.460938
124.999603	317747.0
125.016502	14361.769531
166.061096	108239.101562
184.073303	7438966.0
184.093002	321809.40625
184.101593	243772.5
185.076706	57886.101562
226.082504	210569.90625
246.029205	68964.476562
264.0401	3230623.0
265.043304	29964.0
280.09491	121999.398438
360.061707	1093018.0
361.064514	11179.540039
378.072388	1011419.0
379.079987	11876.639648
489.116089	124360.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122937
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citicoline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122937
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122937
SCANS=6074
53.318699	7352.52002
55.110699	7658.859863
58.066002	26200.759766
60.080502	68828.890625
61.558498	7151.419922
71.072899	20395.419922
86.0961	495977.3125
86.102699	54710.410156
97.028099	95878.90625
98.984398	16996.800781
104.106598	148785.59375
105.941299	7943.060059
112.050201	217635.59375
124.999603	302383.40625
127.814003	7636.310059
142.698502	9269.639648
166.061096	97273.171875
173.474503	14188.290039
184.073303	7168980.0
184.093002	310989.8125
184.101501	225551.5
185.076294	46472.539062
204.966599	8669.669922
224.230698	8702.290039
226.082397	180220.40625
226.108704	9313.80957
246.029694	95420.953125
264.040009	3426830.0
265.042206	23140.730469
277.106995	11411.259766
280.094696	110853.703125
360.061615	1137640.0
361.065887	17268.060547
378.072205	1025847.0
489.115692	115002.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122939
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citicoline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122939
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122939
SCANS=6075
58.065899	34535.398438
60.080601	77017.453125
66.700104	7974.810059
71.0728	28500.380859
86.096199	533125.375
86.102798	65713.523438
97.028198	93474.101562
98.9851	21053.150391
104.106697	150986.90625
109.036102	8181.950195
109.906403	11078.889648
112.050301	231856.0
124.999603	320197.5
137.621704	8523.219727
166.061401	106511.5
184.073395	7483213.0
184.093201	329790.40625
184.101593	232267.09375
185.076706	52834.171875
203.331497	8753.040039
226.082596	230751.296875
246.029694	90222.796875
264.040192	3543130.0
265.042786	27396.189453
277.1073	10785.290039
280.094788	117096.703125
360.06189	1413924.0
361.066986	17247.220703
378.07251	1242340.0
379.076996	20588.839844
403.369995	8575.740234
489.045013	10714.799805
489.115814	140878.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122941
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citicoline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122941
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122941
SCANS=6076
58.0658	20682.359375
60.080601	77314.9375
60.084301	19833.849609
64.401497	7676.009766
67.440598	8205.870117
71.072899	15846.580078
86.0961	470759.3125
86.102699	57897.871094
95.023903	10708.030273
97.028099	78099.757812
98.984596	15393.919922
104.106697	125958.5
112.050201	220369.796875
124.999603	301047.0
166.061096	90760.726562
184.073303	6611514.0
184.093002	300774.0
184.101593	201524.5
185.076202	46247.878906
196.876007	8694.19043
208.072906	8905.44043
226.082306	204893.09375
246.029205	88118.023438
264.040009	3137331.0
265.04361	18449.580078
277.107513	12301.700195
280.094696	101161.398438
313.6922	8465.950195
314.567108	8743.269531
358.736786	8608.830078
360.061707	1200696.0
361.068909	9688.169922
378.072296	1165312.0
379.076508	14994.929688
391.997711	8782.870117
489.115692	135524.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122943
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citicoline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122943
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122943
SCANS=6077
53.031601	7773.919922
58.065899	17985.230469
60.080502	59599.550781
60.084301	20049.710938
62.3899	8301.570312
67.805603	8893.30957
71.072998	18369.080078
79.121101	7438.709961
85.988403	7273.27002
86.0961	445005.6875
86.102699	53697.121094
91.532097	8562.25
97.028099	74195.570312
98.984596	18573.849609
104.106697	119844.796875
108.014397	8971.490234
112.050201	186893.796875
124.999603	246981.0
166.061203	89749.992188
184.073395	6334127.0
184.093094	273580.3125
184.101501	190876.203125
185.076797	46752.871094
202.255798	8271.900391
226.082397	171164.40625
246.029404	93494.40625
264.0401	3153089.0
265.043091	29789.769531
277.110413	9153.240234
280.094788	95735.148438
321.402802	7958.040039
360.061798	1144414.0
361.064911	17148.970703
378.072388	950774.125
379.077606	17470.140625
489.115814	143110.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122945
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citicoline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122945
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122945
SCANS=6078
60.080502	7686.359863
69.661102	3829.800049
75.827003	3378.879883
79.819	3111.780029
86.091499	4711.450195
86.096199	43896.859375
97.028297	4077.340088
104.106697	9895.849609
112.050201	17386.630859
124.999702	18951.759766
146.284195	3848.580078
149.405304	3805.290039
166.060898	4369.649902
184.073303	342318.1875
226.084396	4898.709961
264.040588	53098.789062
360.060303	7922.410156
378.072601	6048.580078
416.321808	6311.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122947
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citicoline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122947
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122947
SCANS=6079
56.975498	3380.47998
60.080399	8072.859863
63.585499	3783.919922
71.522499	3318.110107
86.096001	37470.53125
97.028503	5723.569824
104.106598	11301.009766
112.050102	16868.410156
124.999397	19645.800781
140.623795	4055.320068
166.060501	4295.120117
173.497803	3629.959961
184.072906	296745.3125
226.081207	5432.009766
232.887894	3532.840088
264.039886	46500.460938
296.112213	3451.189941
302.368805	3459.98999
360.061188	6230.609863
361.065491	4173.330078
371.711304	3412.709961
437.741302	3576.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122948
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citicoline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122948
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122948
SCANS=6080
52.496899	3090.72998
53.604198	3957.120117
60.080502	5293.430176
86.0961	29386.929688
104.106903	7427.52002
112.050301	9972.910156
124.999496	13740.570312
146.408798	3354.25
184.073196	231957.796875
197.786606	3635.189941
264.040314	44341.300781
360.06311	6404.240234
416.3125	4324.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122950
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citicoline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122950
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122950
SCANS=6081
60.080502	6106.600098
67.902901	3290.5
86.096001	24414.970703
94.907997	3569.879883
94.951698	3124.689941
96.6987	3567.860107
97.028297	4395.080078
104.106697	4670.25
104.853798	3720.780029
112.049797	8701.120117
124.9991	9789.589844
173.497406	4104.069824
184.072998	202168.703125
187.544601	3542.649902
218.688507	4027.580078
248.519806	3588.040039
251.889893	3658.909912
264.040009	37901.0
309.202209	4568.27002
316.523895	3407.899902
465.827698	3967.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122952
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citicoline - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122952
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122952
SCANS=6082
64.243698	3657.070068
65.111801	3379.959961
68.8479	3144.280029
70.717499	4174.830078
73.5625	3335.669922
86.096001	25409.650391
104.1064	4675.109863
112.049698	12043.360352
124.999496	10078.280273
184.072998	213426.09375
226.084595	3513.639893
233.797302	3875.77002
264.039703	34905.339844
360.062195	5418.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122954
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citicoline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122954
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122954
SCANS=6083
132.872498	2740.98999
136.129303	2930.590088
165.9151	3520.949951
173.498199	5677.410156
184.073593	134612.703125
226.082703	20672.759766
246.029297	26381.789062
264.0401	270672.59375
280.095001	39954.839844
359.135406	3467.909912
360.061096	2528092.0
361.023193	5638.390137
361.064209	25012.949219
378.071808	2341779.0
379.078613	12773.120117
412.385803	4568.209961
412.44931	7042.25
430.041412	8176.439941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122955
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citicoline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122955
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122955
SCANS=6084
144.192001	3670.469971
147.234299	3550.469971
166.065796	4519.740234
184.073593	207504.09375
203.251297	3846.360107
226.082306	30991.640625
246.029602	35612.75
264.040192	415882.0
280.09491	73211.726562
360.061615	3838164.0
361.064301	31121.560547
378.072113	3532266.0
379.075714	18889.009766
413.03949	6004.72998
413.10791	6619.620117
430.042297	19955.189453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122957
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citicoline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122957
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122957
SCANS=6085
135.499695	6273.919922
183.601593	7731.930176
184.073196	120240.796875
226.0811	19734.169922
246.029495	22727.359375
264.040009	219907.90625
280.09491	33464.5
337.553314	8694.860352
360.061401	2382690.0
361.065887	23928.699219
378.071899	2414831.0
379.072906	15999.320312
412.998199	12382.259766
413.062897	10035.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122959
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citicoline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122959
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122959
SCANS=6086
173.498596	3950.590088
184.073807	52625.671875
184.255402	3916.899902
226.081894	8382.150391
246.029999	8623.959961
264.040405	93837.703125
280.095398	14463.429688
316.519714	4482.669922
324.967987	5251.370117
359.149292	5663.310059
360.061707	1006633.0
361.001801	4844.540039
361.063599	5196.350098
378.072388	996877.875
379.072906	7859.680176
412.924988	5911.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122961
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Citicoline - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122961
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122961
SCANS=6087
142.091202	2491.949951
163.481003	2968.969971
166.241394	3321.129883
171.668106	2989.459961
173.515594	3582.340088
184.073502	18187.560547
226.081696	3744.179932
246.029404	3909.800049
264.039886	36892.449219
274.520508	4066.02002
280.093414	3915.439941
360.061707	344236.5
378.072296	347108.90625
412.814514	5700.649902
412.899811	6725.5
435.485992	4187.069824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122963
PEPMASS=177.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vitamin C - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122963
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122963
SCANS=6088
53.002102	19674.880859
55.017601	281061.0
55.021	52205.589844
57.033298	782504.8125
57.0368	147177.796875
57.038601	34635.789062
59.049099	10852.120117
61.0284	17025.970703
61.891602	7782.359863
67.017502	320337.0
67.022102	47834.988281
68.997002	22457.730469
69.033203	318716.09375
69.038002	48080.308594
71.012497	54761.621094
73.028099	143211.796875
73.033302	22368.5
82.051598	8409.679688
83.012398	243056.90625
83.018799	31749.810547
84.959198	31219.150391
84.991798	43663.679688
84.997803	14559.879883
85.028099	1760006.0
85.034599	209164.90625
85.037598	66114.34375
87.007301	60884.589844
87.490601	9094.110352
90.892197	8664.530273
95.012497	5660529.0
95.019997	585097.625
95.023499	188773.0
97.028099	450775.09375
97.035797	43319.46875
97.039703	14346.639648
101.023102	45192.5
103.002502	19928.830078
111.007401	513251.09375
111.0168	40692.578125
113.023003	730484.125
113.032898	57937.429688
113.0373	25400.539062
115.038498	40828.269531
121.133698	8294.870117
129.018005	974909.875
129.029907	60242.289062
129.034897	34600.96875
131.033997	19193.029297
141.018005	1770903.0
141.031693	100597.203125
141.037201	55740.640625
141.188507	8426.339844
149.023102	26136.439453
159.028702	38462.089844
171.366699	10185.200195
177.039307	140441.40625
179.784195	9580.80957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122964
PEPMASS=177.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vitamin C - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122964
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122964
SCANS=6089
55.017601	191719.203125
55.021	39117.050781
56.964802	12473.759766
57.033298	560882.125
57.0368	109945.898438
61.0285	10373.959961
67.017502	241322.5
67.022003	37842.488281
67.024498	9991.950195
68.997299	15381.740234
69.033203	236885.40625
69.037903	34643.378906
71.012497	33471.179688
73.028099	99711.03125
78.847	8380.469727
82.095497	7841.740234
83.012398	184448.40625
83.018501	17470.080078
84.959297	29597.919922
84.991699	27905.820312
85.021797	41770.558594
85.028099	1343994.0
85.034599	164226.59375
85.037598	45297.300781
87.007301	43325.789062
95.012497	4228167.0
95.019997	449206.0
95.023499	130209.796875
97.028099	341835.0
97.035797	32389.390625
101.022903	26592.539062
103.002899	15439.780273
111.007401	383397.8125
111.0168	33747.71875
113.023003	546360.625
113.032898	45251.351562
115.003304	9422.570312
115.038597	41050.160156
129.018005	708987.3125
129.029907	45615.488281
131.033997	13935.799805
141.018005	1324935.0
141.031601	79704.132812
141.037201	43005.53125
149.023102	22015.740234
159.029007	31845.759766
162.515594	10472.0
177.039307	107632.398438
179.326294	8523.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122966
PEPMASS=177.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vitamin C - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122966
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122966
SCANS=6090
55.017601	125512.796875
55.021	26557.429688
56.964802	18333.199219
57.033298	317367.59375
57.0369	64779.789062
59.049	10338.839844
61.028301	14763.259766
67.017601	137123.59375
67.022102	19607.359375
69.033203	131958.296875
71.012398	26258.919922
73.028099	61005.859375
78.691597	8067.490234
83.012398	93688.132812
83.018501	11637.780273
84.959503	44907.871094
84.992104	18797.529297
85.028099	740870.625
85.034599	91001.789062
87.007797	20112.960938
95.0047	74473.351562
95.012497	2458009.0
95.019997	256876.40625
95.023499	84655.710938
97.028099	171750.5
101.023399	19627.369141
102.9702	12964.55957
103.001999	9653.120117
104.711403	7689.549805
111.007401	231675.296875
111.0168	18574.589844
113.023003	326682.0
113.032898	30059.039062
115.0392	19275.640625
129.018097	401051.8125
129.029495	24325.160156
141.018005	747465.625
141.031494	45380.53125
141.037796	25802.119141
149.0233	33521.351562
152.2491	7839.470215
159.0289	13630.910156
177.039093	53673.101562
185.587402	8569.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122968
PEPMASS=177.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vitamin C - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122968
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122968
SCANS=6091
56.8078	8068.75
60.132198	7970.790039
62.910198	9123.320312
64.610703	8221.230469
66.2724	9147.799805
67.189301	7561.75
68.026398	16388.169922
69.033302	36695.640625
80.871597	8546.629883
85.028198	42910.859375
95.004799	59897.191406
95.012497	1925450.0
95.020103	204717.59375
95.023598	66960.34375
97.028198	44592.710938
98.392502	8227.44043
99.865303	7898.759766
111.008202	14963.230469
113.023102	98656.34375
115.038803	10223.910156
129.018097	713598.125
129.030106	45302.460938
129.035202	28520.660156
132.311996	7646.259766
141.018097	9038630.0
141.031799	544177.8125
141.037292	303277.09375
149.023697	19003.550781
159.0289	77690.789062
190.814697	8197.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122970
PEPMASS=177.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vitamin C - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122970
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122970
SCANS=6092
58.601501	7978.259766
68.138702	8379.459961
69.033203	26030.060547
73.288597	9012.650391
79.667099	8021.22998
85.028	45386.761719
95.0047	55534.339844
95.012497	1786426.0
95.020103	186809.0
95.023499	59805.671875
97.028	49662.679688
111.007599	22930.339844
113.022903	79497.289062
115.0392	11083.990234
129.018005	680472.125
129.029999	46513.390625
141.018005	8527713.0
141.031693	495051.90625
141.037201	277804.40625
149.0242	13945.599609
151.419693	8906.490234
159.028595	72906.257812
173.498199	16983.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122972
PEPMASS=177.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Vitamin C - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122972
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122972
SCANS=6093
56.856998	8263.700195
58.2939	8533.900391
62.514301	8059.100098
63.191002	9171.290039
69.033501	14670.339844
73.247002	7574.140137
74.005501	8413.480469
85.028099	23412.810547
85.033401	9978.589844
89.990196	8117.240234
95.012497	918362.375
95.019997	98336.71875
95.023399	30879.220703
97.027901	27766.830078
113.023003	45187.890625
129.018005	303135.6875
129.029495	20155.900391
141.018005	4295802.0
141.031693	258161.90625
141.037201	137141.40625
148.976196	10399.480469
149.023499	22430.419922
159.028305	38981.058594
174.882095	8264.610352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122974
PEPMASS=365.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-xanthylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122974
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122974
SCANS=6094
50.394901	8330.009766
53.002102	19658.259766
53.0047	10377.490234
55.017799	11671.660156
55.0294	10350.230469
69.033203	429040.8125
69.038002	67523.148438
82.039398	11089.019531
96.750504	7985.5
97.028099	12407480.0
97.035896	1283880.0
97.039497	446963.1875
98.031502	76450.15625
98.983902	40615.960938
110.034599	424386.8125
110.0439	36731.320312
128.045197	57819.210938
136.013901	155933.796875
153.040604	4757142.0
153.055893	247614.296875
153.062302	151049.0
154.024506	605964.125
154.040405	45358.660156
173.496201	21300.279297
179.740601	8472.419922
195.005402	50194.109375
213.016006	322091.40625
249.061707	13034.379883
267.0755	10134.330078
285.17981	10097.580078
365.049896	27389.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122976
PEPMASS=365.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-xanthylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122976
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122976
SCANS=6095
50.501301	7447.390137
51.0233	8968.019531
53.0019	27730.580078
55.017899	13205.179688
55.029202	17865.960938
63.862	8354.290039
69.033096	408941.40625
69.037903	65596.289062
82.348503	8079.970215
96.750397	9231.990234
97.028	12792910.0
97.035797	1386081.0
97.039398	445343.59375
98.031303	65825.15625
98.983704	44646.261719
104.109901	7476.450195
110.0345	451333.5
110.043701	36715.828125
115.038902	9097.900391
128.044998	68198.578125
136.013901	182792.5
153.040298	4769999.0
153.055695	261207.5
153.061996	149717.703125
154.024307	601839.875
154.040298	41149.078125
154.044693	16138.19043
173.478394	17284.060547
195.005005	52572.5
207.4328	8202.009766
213.015701	304544.90625
249.062698	11052.469727
288.932098	9338.480469
313.002197	7534.529785
365.049896	27848.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122978
PEPMASS=365.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-xanthylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122978
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122978
SCANS=6096
53.0019	25017.130859
55.018101	8960.44043
55.029301	11630.540039
60.183201	8769.0
69.033203	383522.3125
69.038002	57382.820312
71.456902	7983.700195
82.039902	13633.94043
89.246399	8481.129883
97.028099	10459720.0
97.035896	1083684.0
97.039597	379365.8125
98.031502	48689.328125
98.983902	32018.900391
110.034698	404465.6875
110.0439	37164.21875
128.045303	59441.46875
132.121094	8097.390137
136.014008	168522.796875
153.040604	3965250.0
153.056	209778.09375
153.062302	124592.5
154.024597	526752.625
154.040604	36673.589844
154.044998	15867.94043
160.190308	8102.149902
195.005798	37358.339844
213.016006	233949.09375
249.061005	11887.179688
260.908508	8700.299805
268.145691	9166.509766
365.050812	27530.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122981
PEPMASS=365.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-xanthylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122981
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122981
SCANS=6097
53.002102	15374.879883
55.0177	9910.240234
55.028801	10601.099609
55.864498	7934.540039
58.398701	7253.109863
69.033203	312669.0
69.038002	46590.890625
96.750504	8389.700195
97.028099	8564158.0
97.035896	861537.6875
97.039497	290861.1875
97.307899	9352.049805
98.031502	45348.300781
98.984001	25084.230469
110.0345	301334.6875
110.0438	24966.080078
127.391296	7310.290039
128.045197	44440.140625
136.013901	107231.398438
153.040497	3333014.0
153.055893	176060.796875
153.062103	97347.242188
154.024506	398882.90625
154.040207	31148.519531
173.495407	20023.710938
186.867905	8235.599609
195.005707	36625.929688
208.757797	7523.169922
213.016006	233299.90625
249.061798	11282.429688
365.051697	18411.560547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122983
PEPMASS=365.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-xanthylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122983
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122983
SCANS=6098
53.0023	13724.480469
69.033203	232700.703125
69.038002	39681.191406
82.0401	12313.490234
83.667503	10521.94043
89.535698	7447.109863
97.028099	6534825.0
97.036003	693973.625
97.039597	218502.0
98.031502	33962.550781
98.983704	23695.480469
110.034698	247152.703125
110.0439	20954.859375
110.5979	8143.540039
128.045303	42148.480469
136.014008	90339.632812
153.040604	2469457.0
153.056107	138714.40625
153.062195	70776.21875
154.024597	342012.09375
154.040497	24035.330078
173.497192	15487.759766
189.834106	8709.679688
195.005295	27383.810547
213.016098	170118.40625
249.063797	10855.469727
267.069489	7782.459961
365.051605	21119.279297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122985
PEPMASS=365.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-xanthylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122985
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122985
SCANS=6099
57.496498	7414.319824
57.518902	7976.100098
65.5756	6564.990234
69.032997	350826.90625
72.380699	7442.950195
82.039803	9282.030273
85.7202	7730.600098
97.027901	7893758.0
98.031502	17262.199219
98.983597	29456.539062
103.6073	8097.5
110.0345	286593.6875
128.044998	54002.859375
136.013901	93105.367188
153.040405	1974643.0
154.024399	292163.8125
156.195908	8420.910156
158.902695	7876.970215
184.029404	8146.649902
213.016006	15907.879883
229.044098	9529.94043
231.800095	7217.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122986
PEPMASS=365.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-xanthylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122986
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122986
SCANS=6100
50.6497	10797.929688
50.814098	11865.660156
51.972198	10623.299805
55.018002	14547.19043
69.033401	374312.40625
82.039803	12230.719727
84.8545	11655.900391
85.440598	11796.150391
97.028297	9182147.0
98.0317	15657.179688
98.983803	33727.289062
101.810097	11617.769531
110.026604	23138.439453
110.034897	322551.3125
128.045395	59101.28125
128.521698	13358.370117
136.014008	113557.101562
153.040695	2255059.0
154.024796	353074.40625
154.039795	21718.279297
154.043106	10276.639648
277.053589	11948.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122988
PEPMASS=365.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-xanthylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122988
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122988
SCANS=6101
54.5979	16978.089844
65.625702	14306.360352
69.029503	22136.890625
69.033096	413457.6875
97.028	9260075.0
98.031197	26185.730469
98.983902	45663.480469
101.8582	13626.410156
110.034599	346354.3125
128.045105	47947.519531
136.014099	87775.5
150.242203	16216.519531
153.040497	2309072.0
154.024506	328041.6875
338.454712	19515.119141
343.710602	17026.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122990
PEPMASS=365.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-xanthylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122990
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122990
SCANS=6102
52.219002	11883.669922
58.261002	13751.290039
61.978901	15165.169922
69.032997	280615.5
78.472603	12940.94043
88.312103	12487.429688
97.027901	7092901.0
98.032204	16253.030273
98.9841	11955.950195
103.078499	12870.459961
110.034401	240415.90625
128.044907	28315.800781
134.168701	12671.049805
136.013702	58737.621094
153.040298	1848105.0
154.024399	244101.796875
173.498505	30095.269531
185.344604	13128.290039
190.8694	12828.05957
213.017303	13566.540039
258.051208	12776.05957
270.083801	13300.599609
366.765106	15267.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122992
PEPMASS=365.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-xanthylic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122992
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122992
SCANS=6103
50.052399	10224.730469
55.028702	11831.990234
62.2756	9652.620117
69.029404	16423.560547
69.033096	233299.40625
91.900597	12013.980469
97.028	5392246.0
97.168503	12847.150391
97.572899	12052.05957
97.579903	12328.669922
98.030899	12809.5
98.644302	11589.290039
110.034599	182473.5
128.045395	29741.169922
136.013702	48780.261719
153.040604	1337289.0
154.024506	215409.796875
159.025803	11276.870117
162.5867	13460.099609
327.239594	10762.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122994
PEPMASS=365.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-xanthylic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122994
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122994
SCANS=6104
97.028099	100294.601562
106.776703	2199.360107
120.226402	2309.580078
152.090393	2877.5
153.040497	141741.796875
154.024704	11398.660156
173.499496	4022.310059
195.005402	14971.30957
201.2565	3559.139893
213.0159	118515.703125
249.062195	42396.5
279.292114	3777.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122997
PEPMASS=365.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-xanthylic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122997
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122997
SCANS=6105
97.021301	5039.439941
97.027901	77418.75
108.296303	2133.669922
153.040298	115953.101562
154.0242	6806.580078
165.037598	2918.590088
173.513596	6057.600098
195.005402	7748.899902
202.097794	316.970001
213.016006	90718.75
213.036697	6013.109863
222.798599	4170.169922
249.062393	34207.660156
319.557098	3638.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122999
PEPMASS=365.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-xanthylic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122999
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006122999
SCANS=6106
97.028	45324.039062
143.200897	3097.51001
153.040497	74598.59375
154.0242	4555.089844
195.005493	7892.279785
213.015701	54758.640625
249.062195	22310.089844
362.232697	4052.449951
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123003
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123003
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123003
SCANS=6108
51.0228	7930617.0
51.0257	2577089.0
53.038799	1665969.0
55.017899	2328183.0
55.020699	1022463.0
65.038399	6217554.0
68.124603	991338.8125
74.290199	1013623.0
77.038399	13521800.0
78.046402	1951283.0
91.053902	119139400.0
91.061096	12810910.0
91.064201	4050135.0
93.069603	90154256.0
93.076897	9410544.0
93.080101	3233609.0
94.041199	3964208.0
95.041199	5332657.0
95.048798	166900992.0
95.056503	17668020.0
95.059898	6043905.0
102.046097	5894970.0
103.053902	149424400.0
103.0625	13558490.0
103.066498	5064060.0
105.044403	122487504.0
105.053299	10372320.0
105.057198	4193381.0
121.064499	716668416.0
121.075401	53075888.0
121.080002	23560230.0
152.106796	44088520.0
152.121597	2428211.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123005
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123005
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123005
SCANS=6109
51.022701	7377927.0
53.0387	1387355.0
55.018002	2553032.0
57.5765	1077136.0
65.0383	6291442.0
70.547699	1275037.0
77.0383	11019780.0
78.046402	2020745.0
91.053902	121448496.0
91.061096	12249670.0
91.064102	4824617.0
93.069504	92559344.0
93.076897	9195103.0
94.041	3762775.0
95.048798	176431392.0
95.056396	17747930.0
95.059799	6170589.0
95.516296	1468468.0
102.045998	5205095.0
103.053902	151040400.0
103.062401	13515620.0
103.0662	4812168.0
105.044403	115848704.0
105.0532	9672136.0
105.057098	3841664.0
119.049599	1327313.0
119.117599	1539337.0
121.0644	769126976.0
121.075401	53137120.0
121.079903	25270720.0
152.106796	51938632.0
152.128601	1902809.0
180.306595	1221027.0
194.940903	1318198.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123007
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123007
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123007
SCANS=6110
51.0228	5876522.0
55.018002	1820759.0
55.176498	1296464.0
57.1674	1193977.0
62.115101	1361639.0
65.038399	4844226.0
77.038399	13172040.0
90.343102	1232712.0
91.053902	108985504.0
91.061096	10269420.0
91.064102	4470784.0
93.069504	90832304.0
93.076797	8145584.0
93.080002	3730665.0
94.041603	2868186.0
95.048798	152242496.0
95.056396	13776660.0
95.0597	5227565.0
102.046097	5921603.0
103.053802	140653696.0
103.062401	11402350.0
103.0662	4479492.0
105.044403	107388496.0
105.0532	9027475.0
111.926498	1185317.0
114.795403	1303923.0
121.0644	805340992.0
121.075401	52098560.0
121.079803	26851120.0
151.472305	1253255.0
152.106705	50827768.0
152.121902	2348763.0
187.929398	1193895.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123009
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123009
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123009
SCANS=6111
51.0229	4001422.0
51.025299	1622907.0
55.017799	2049771.0
57.806	1209318.0
65.038803	2515264.0
77.0383	7836948.0
77.771004	1171124.0
78.046799	2366375.0
79.054298	1683798.0
91.054001	90786944.0
91.061096	8482438.0
91.064598	3471613.0
93.069603	75372624.0
93.076897	7452540.0
94.041496	1906210.0
95.048897	121661696.0
95.056503	11078510.0
95.059799	5268654.0
102.046097	4513109.0
103.054001	114412304.0
103.0625	9896486.0
105.044502	79753248.0
105.0532	6799681.0
108.435997	1249956.0
113.3554	1241905.0
121.064499	541426880.0
121.0755	34626872.0
121.079903	18728140.0
152.106903	35585000.0
173.495605	2272282.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123011
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123011
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123011
SCANS=6112
51.0229	3110701.0
54.8466	1142120.0
55.017799	1802217.0
64.417397	993729.8125
65.038597	2327652.0
77.038399	5253165.0
91.053902	61671520.0
91.061096	5821484.0
93.069504	49286300.0
93.076797	4751797.0
95.048798	76561480.0
95.056396	7580505.0
102.046303	1841094.0
103.053902	72668176.0
103.062401	5954758.0
105.044403	54878640.0
105.053101	4588305.0
121.0644	410080384.0
121.075401	26920700.0
121.079803	13197540.0
131.956207	1030924.0
152.106796	26094610.0
152.121307	1141353.0
194.637405	1055823.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123013
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123013
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123013
SCANS=6113
53.370998	499876.3125
59.423801	510675.5
63.438999	518103.1875
77.0392	1086720.0
80.844902	443951.09375
87.470398	522404.40625
103.2593	571905.375
121.064499	749473408.0
121.075401	49360968.0
121.079903	24230270.0
168.656494	486102.3125
173.495193	675390.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123015
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123015
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123015
SCANS=6114
75.3554	1044983.0
103.739899	1295104.0
118.613998	1147898.0
119.373703	1297110.0
121.0644	1105170048.0
121.075401	76327640.0
121.079903	36350088.0
144.849396	1045512.0
173.496002	1578531.0
193.172607	1186973.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123016
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123016
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123016
SCANS=6115
51.023201	1764999.0
54.545601	1600915.0
60.8997	1666785.0
63.971298	1529539.0
78.138298	1497822.0
84.245499	1768244.0
91.406197	1488049.0
121.0644	946103616.0
121.075401	62497320.0
121.079803	31399220.0
140.662003	1531593.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123018
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123018
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123018
SCANS=6116
53.736099	1434883.0
54.020901	1538153.0
54.234699	1321927.0
65.355301	1641216.0
78.329597	1587387.0
86.852402	1432903.0
91.722504	1560914.0
92.329903	1941756.0
96.388496	1357451.0
121.0644	739533696.0
121.075302	49269620.0
121.079803	24609050.0
140.071503	1599108.0
145.841095	1403404.0
173.473694	1539096.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123020
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123020
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123020
SCANS=6117
59.3549	876248.625
64.137299	924196.3125
73.9189	942391.3125
85.225304	873807.875
89.0373	1001449.0
121.064499	305743392.0
121.075401	20106060.0
121.079903	10079870.0
137.116898	1100634.0
177.918793	876549.3125
196.622406	858015.8125
204.591995	926721.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123022
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123022
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123022
SCANS=6118
50.015301	1186600.0
51.022701	8269081.0
52.0303	1019279.0
55.017799	2746941.0
58.245899	1092513.0
58.326801	1070929.0
65.038399	6531709.0
73.554901	1299651.0
77.0383	35189992.0
78.046204	2593563.0
79.053802	1877349.0
81.549202	1180750.0
83.173897	1088623.0
90.940102	1672264.0
91.053902	115782000.0
91.171204	1461004.0
93.069603	77074144.0
94.040901	2204553.0
94.926598	1649936.0
95.048798	154578704.0
95.1745	1574631.0
102.046303	4397203.0
102.916603	1550498.0
103.053902	132868800.0
105.044502	85817776.0
118.064903	10538090.0
120.889397	5074601.0
121.064499	484105984.0
121.225403	1118969.0
121.245598	4662729.0
152.106598	9981472.0
187.004395	1240322.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123024
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123024
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123024
SCANS=6119
51.0228	5936179.0
53.038502	2073210.0
55.017799	1996569.0
61.160599	1319530.0
65.0383	4997998.0
77.0383	27629200.0
78.046402	1562836.0
79.0541	1269873.0
90.939003	1947935.0
91.053902	109742704.0
92.950104	1190613.0
93.069603	90961008.0
93.690002	1095523.0
94.041	2070071.0
94.925797	2402772.0
95.048798	138267808.0
95.174896	2010885.0
100.508904	1070822.0
102.046204	5276722.0
102.915802	1338901.0
103.054001	130501400.0
103.195702	1556725.0
105.044502	80553832.0
111.9412	1110504.0
118.064903	7529781.0
120.869904	1280596.0
120.888802	7523747.0
121.064499	569911424.0
121.246803	6917100.0
144.081604	1647151.0
146.323105	1117419.0
152.106903	11217650.0
155.900696	1173534.0
192.730499	1267131.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123026
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123026
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123026
SCANS=6120
51.0228	8147834.0
53.0387	1168130.0
55.017799	3080980.0
65.038399	6575271.0
77.038399	34650340.0
78.046303	2066957.0
81.246399	1123848.0
90.940201	1884638.0
91.054001	120848096.0
91.170998	1232817.0
92.952003	1818789.0
93.069702	93080544.0
93.483002	1133569.0
94.041199	3867573.0
94.927498	2576456.0
95.048897	163457200.0
95.173897	1771205.0
102.046204	4543583.0
102.916496	2199253.0
103.054001	144410496.0
103.195297	1363276.0
105.044601	96104384.0
118.065002	9841310.0
119.048897	1781474.0
120.890099	6488909.0
120.951202	1330816.0
121.064598	562018496.0
121.234596	2491156.0
121.245003	4467603.0
134.525299	1165154.0
152.107101	12304120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123027
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123027
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123027
SCANS=6121
51.022701	7707210.0
53.038601	1320506.0
55.017502	3895802.0
65.038101	6882327.0
77.0382	31474160.0
78.046204	1901599.0
79.778297	1163154.0
80.048203	1322930.0
86.019997	1226985.0
90.940002	1881630.0
91.053802	112301904.0
93.0149	1206896.0
93.069504	83106736.0
94.0411	1870505.0
94.927399	2184368.0
95.048698	147957792.0
95.173401	1486429.0
102.045998	4919790.0
102.917099	1509122.0
103.053802	129888496.0
103.1875	1271688.0
103.193901	1430181.0
104.903397	1555077.0
105.044403	87133200.0
118.064598	7749411.0
120.890297	8024545.0
121.0644	564614784.0
121.233902	3068349.0
121.244499	4926359.0
135.435104	1159781.0
152.106705	11222990.0
160.110992	1117537.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123029
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123029
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123029
SCANS=6122
51.0229	7096612.0
55.017799	3427766.0
65.038399	5067641.0
77.034302	1948847.0
77.038399	31668250.0
78.0466	2262150.0
91.0541	95098816.0
91.171303	1558794.0
92.9524	1493739.0
93.069702	80124832.0
94.0411	2968965.0
94.927399	2371220.0
95.048897	133004896.0
95.173698	1989261.0
96.216301	1438477.0
102.0467	3190534.0
102.917099	2467313.0
103.0541	119943504.0
103.195396	1644684.0
103.550102	1324327.0
105.044601	80230248.0
118.065002	8450943.0
120.890297	6244862.0
121.064697	460780192.0
121.245201	6215411.0
134.5905	1426642.0
148.873901	1275227.0
149.9319	1360465.0
149.960495	1399721.0
152.106995	9557304.0
192.820007	1295847.0
200.116898	1297388.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123031
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123031
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123031
SCANS=6123
73.927902	1167414.0
83.530502	1049676.0
83.935799	974000.375
115.380699	1046829.0
120.695	1381542.0
121.064598	918982912.0
171.786896	1131021.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123033
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123033
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123033
SCANS=6124
54.453098	1296320.0
63.125	1109791.0
75.944397	1168971.0
120.704803	1439931.0
121.064499	927584384.0
126.333504	1201788.0
128.168793	1003429.0
130.374405	1062409.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123035
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123035
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123035
SCANS=6125
68.993103	1329701.0
121.0644	1027500032.0
203.460205	1336379.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123037
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123037
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123037
SCANS=6126
52.9137	1161920.0
58.227901	1525384.0
67.254402	1394107.0
83.469398	1382941.0
121.064598	911608384.0
181.088806	1511626.0
206.978394	1553501.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123039
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Methyltyramine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCCc1ccc(cc1)O
INCHI=InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
INCHIAUX=AXVZFRBSCNEKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123039
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123039
SCANS=6127
52.560299	1387608.0
79.171997	1178863.0
82.205002	1138109.0
121.064499	799090176.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123041
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123041
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123041
SCANS=6128
55.017502	12365820.0
57.033199	17177770.0
57.0368	3324719.0
59.048801	16035670.0
61.028301	5326492.0
69.033096	48126920.0
69.037804	7860366.0
71.012604	4309792.0
71.049301	4507619.0
73.064796	4238456.0
75.0438	8746729.0
80.074699	1947622.0
85.028	8063216.0
87.043602	15409410.0
89.059799	3457684.0
92.052299	2207892.0
94.039597	10053150.0
97.028	15566980.0
101.059303	32704260.0
109.050697	4378428.0
115.038498	11327950.0
118.016403	2265636.0
119.034897	25374500.0
129.054199	8485138.0
131.855194	2040991.0
136.061401	1858460032.0
136.074097	115025800.0
136.079803	63798180.0
137.045395	26001280.0
147.064804	21988600.0
173.497406	5915605.0
188.547302	2306346.0
282.119812	179214592.0
286.435791	2470506.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123043
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123043
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123043
SCANS=6129
55.017601	9224972.0
55.0205	4583097.0
57.033298	15424690.0
59.048901	14956030.0
61.028099	9956017.0
61.031502	4217009.0
69.033096	46445380.0
69.037804	6212332.0
69.078697	3121789.0
71.012802	5113585.0
71.048897	4654837.0
73.064903	6211703.0
75.043602	12521330.0
85.028	10267880.0
87.043602	16751670.0
89.0597	3658179.0
89.1427	3076232.0
94.039703	13669290.0
94.045998	4219305.0
97.028	16202520.0
101.059303	32142580.0
110.110703	3117474.0
115.038597	8267573.0
119.034897	37558700.0
129.054001	7360846.0
136.061401	1841499008.0
136.074097	107462200.0
136.079697	61034600.0
137.045395	36745320.0
147.064804	18937860.0
227.147507	3252004.0
235.297607	3510404.0
282.119904	179118496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123044
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123044
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123044
SCANS=6130
51.054401	2891601.0
55.017899	7290270.0
57.033298	12608490.0
59.049	10754870.0
61.0284	3563872.0
64.392899	3148016.0
64.697403	2753486.0
69.033203	29346050.0
75.044296	5738460.0
85.028198	5196401.0
87.0438	7710170.0
93.182999	3240434.0
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97.028	8399260.0
101.059303	19765630.0
115.038696	5036885.0
119.035103	20259640.0
127.093697	3179227.0
129.054794	3536735.0
136.0616	1215332992.0
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136.079895	39720192.0
137.045502	17747250.0
147.064896	11427230.0
173.476303	6953993.0
196.236893	3331664.0
263.441315	3352593.0
282.120209	121969696.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123046
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123046
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123046
SCANS=6131
55.017799	3559172.0
57.0336	4306730.0
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61.0285	4219794.0
69.033302	11877090.0
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72.292603	1994346.0
75.043999	5274782.0
76.224503	2881908.0
87.043999	4821813.0
94.040398	2564094.0
97.028503	5022780.0
101.059402	10124260.0
119.034897	9277324.0
136.0616	594248128.0
136.074295	34059240.0
136.079895	19556770.0
137.045593	10143550.0
143.300095	2387173.0
147.065994	4866148.0
173.501099	4283458.0
282.120209	58013432.0
283.126892	2683324.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123048
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123048
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123048
SCANS=6132
57.0336	1740270.0
59.049099	1911519.0
69.033203	5139445.0
87.0439	1231686.0
97.028603	2296042.0
101.059502	2926711.0
102.080704	1273653.0
115.039001	1841022.0
119.035599	2729846.0
122.7332	1120820.0
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136.0616	212510592.0
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136.079895	6389845.0
137.046097	2933312.0
147.066193	1336660.0
207.979507	1155009.0
282.120087	23022800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123050
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123050
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123050
SCANS=6133
87.0438	234599.0
94.040398	336138.09375
97.028503	461956.90625
101.059601	986917.125
115.039001	372024.8125
119.035202	1225572.0
129.054306	418021.59375
135.054398	599273.6875
136.061707	1003430976.0
136.074402	57107872.0
136.079895	33292270.0
137.045593	846352.5
147.065094	2182859.0
192.088196	1540728.0
197.213806	285935.1875
232.082703	376919.8125
250.094101	581404.375
282.120514	11689960.0
283.123108	2649425.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123052
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123052
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123052
SCANS=6134
89.100502	2142390.0
89.7397	2212256.0
95.872498	2354516.0
99.1278	2499656.0
102.0979	2426044.0
104.575401	2517622.0
110.040497	2927351.0
136.0616	2008423040.0
136.074295	124945400.0
136.079895	62513872.0
137.220001	2318234.0
147.066101	3948557.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123054
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123054
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123054
SCANS=6135
85.410797	3008413.0
136.0616	1002024000.0
136.074203	56447392.0
136.079803	34626520.0
173.477707	9203538.0
197.255005	2892107.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123056
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123056
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123056
SCANS=6136
75.998703	1261252.0
77.022301	1302432.0
136.0616	167750096.0
136.074295	9763788.0
136.080093	5797802.0
149.634094	1383351.0
152.993103	1264012.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123057
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123057
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123057
SCANS=6137
55.017601	4957872.0
57.033401	9135525.0
57.851601	1022255.0
58.234501	1141864.0
59.048901	7739150.0
61.028301	2944813.0
69.033203	27039150.0
71.012299	1467490.0
71.048897	2067500.0
73.064697	2514819.0
75.0438	5437413.0
83.264397	1239014.0
85.028099	3279112.0
87.0438	7911414.0
94.039703	3271888.0
97.028099	6719708.0
101.059502	14871240.0
102.519501	1102871.0
115.038803	3886181.0
119.035004	7040870.0
129.054092	2647072.0
135.852997	4831563.0
136.0616	487525888.0
136.264496	3123359.0
136.277206	3747473.0
137.045395	6242370.0
147.065201	3877918.0
173.935806	1429618.0
204.358994	1127211.0
260.854309	1181045.0
282.119598	5564422.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123059
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123059
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123059
SCANS=6138
55.017601	6772272.0
57.033199	9495324.0
59.048801	9407653.0
61.028	3588416.0
69.033096	24214300.0
71.012299	2619987.0
71.048599	2209504.0
73.0644	1947050.0
75.043701	5085949.0
85.028099	3833463.0
87.043701	7833955.0
87.049301	1561964.0
89.059196	1211253.0
94.039902	2205241.0
97.027901	6771119.0
101.059303	14357210.0
115.038498	3841749.0
119.034698	7081393.0
129.054092	2574029.0
135.852707	5129912.0
136.061295	567256384.0
136.264496	1377461.0
136.276505	2701812.0
137.045197	5709194.0
147.065201	3795303.0
151.942307	1028626.0
170.805405	946249.3125
282.119507	6333265.0
285.266113	887446.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123061
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123061
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123061
SCANS=6139
55.017601	6520023.0
57.033401	9348391.0
59.049	11512530.0
61.028099	3544854.0
65.788902	933397.375
69.033302	26796100.0
71.012497	2156569.0
71.049004	1966289.0
73.064499	2573582.0
75.0439	5435645.0
80.795097	925152.8125
85.028099	3457495.0
87.0439	10200300.0
89.0597	1472825.0
94.039497	2840194.0
97.028099	8003012.0
99.043701	999722.8125
101.059502	17546880.0
106.424202	969383.875
115.038803	6087796.0
119.035004	8563448.0
122.414703	832221.125
127.330002	942031.1875
129.054504	3725255.0
135.840195	1973856.0
135.854004	5394590.0
136.0616	555200192.0
136.277298	6169054.0
137.0457	6789839.0
147.064896	4558375.0
173.498505	2093467.0
282.119995	5285562.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123063
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123063
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123063
SCANS=6140
51.2523	799816.8125
55.0177	5729702.0
57.033298	9394257.0
59.046398	1088463.0
59.048901	9358099.0
59.759998	844981.3125
61.028301	3768244.0
61.9161	998507.3125
69.029297	1273068.0
69.033203	25606010.0
71.012398	2986673.0
71.048798	2478050.0
73.028	1082253.0
73.0644	2003056.0
75.0438	4775950.0
85.028198	3163475.0
87.0438	9239113.0
89.059502	1083541.0
94.039803	2466376.0
97.028099	7414561.0
99.655602	871726.5
101.059502	16043580.0
105.712799	931544.6875
115.038696	3814674.0
119.035004	9321681.0
129.054398	2076607.0
135.850006	2890184.0
135.868301	1020682.0
136.0616	465171392.0
136.269104	1400822.0
136.280899	1787610.0
137.045395	8810871.0
147.064896	4647414.0
173.516296	1656860.0
252.914307	990549.8125
282.120209	5509352.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123064
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123064
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123064
SCANS=6141
55.017601	6988207.0
56.713402	975401.1875
57.033298	8288951.0
59.048901	9090237.0
61.028099	4232156.0
64.4328	1012503.0
69.029198	1342394.0
69.033096	24296970.0
69.037598	2525795.0
71.012299	1511749.0
71.048897	1813020.0
73.064697	2188698.0
75.043701	5581216.0
78.795998	1107727.0
85.028	2988060.0
87.043701	6982945.0
89.0597	1340462.0
94.039398	3782495.0
97.027901	6227231.0
98.563301	1142285.0
101.059303	13433060.0
115.038597	3308713.0
119.034798	10550800.0
124.056198	950038.375
129.054504	2917918.0
134.917404	940221.8125
135.852402	3260414.0
135.864197	1776717.0
136.061401	451971904.0
136.264999	2738255.0
136.276794	2371320.0
137.045303	10195790.0
147.064499	4177917.0
235.092407	1004533.0
282.119507	4448400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123066
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123066
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123066
SCANS=6142
108.685097	984242.625
136.061493	704394624.0
137.065506	1207765.0
147.064896	1616302.0
192.088303	1353926.0
291.780914	1164313.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123068
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123068
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123068
SCANS=6143
136.061493	598766976.0
140.273895	1438631.0
147.064606	1642704.0
173.496307	1353613.0
192.085602	1694038.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123070
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123070
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123070
SCANS=6144
89.326797	1017883.0
99.217499	1105645.0
108.835899	1021262.0
136.061493	1022630976.0
141.655594	957416.8125
147.066101	1264601.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123072
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123072
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123072
SCANS=6145
86.4104	1165437.0
103.514999	1111339.0
122.323097	1162304.0
136.061493	872794880.0
137.046005	1166078.0
147.065094	1993871.0
192.087204	1263903.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123074
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2'-O-Me-Ado - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123074
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123074
SCANS=6146
80.6661	1153843.0
136.061493	729894976.0
147.063995	1089595.0
159.146698	1150644.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123075
PEPMASS=324.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cytidine 5?-monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123075
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123075
SCANS=6147
58.6707	263956.59375
63.675598	271530.59375
67.190903	278597.5
68.012703	336011.1875
69.033501	657795.125
69.044502	2566236.0
94.039497	1002614.0
95.023697	8034615.0
95.031197	864752.3125
97.028099	13121260.0
97.036102	1385023.0
112.050201	342244704.0
112.059898	26884480.0
112.064102	11231520.0
113.0467	557172.125
113.053802	1248047.0
173.475693	1600013.0
181.642899	321525.5
310.484711	287887.1875
324.058685	1321211.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123077
PEPMASS=324.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cytidine 5?-monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123077
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123077
SCANS=6148
57.6931	563583.3125
69.033401	809358.375
69.044502	2397700.0
94.0401	1177046.0
95.023697	7703300.0
97.028099	10598750.0
97.035599	1014301.0
112.050201	278458592.0
112.059799	21393100.0
112.064102	9498806.0
124.106796	570132.375
146.825897	755487.125
160.194595	642938.3125
160.212296	576040.8125
173.497894	3198134.0
201.949295	1070903.0
247.495499	594007.0
323.850708	596808.3125
324.060913	1123807.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123080
PEPMASS=324.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cytidine 5?-monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123080
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123080
SCANS=6149
51.567501	466266.3125
60.133701	494468.59375
63.615898	530167.125
66.704002	460593.3125
69.033096	488571.90625
69.044701	1121811.0
94.040199	707736.3125
95.023804	4029386.0
97.028099	4550243.0
99.5569	441056.6875
112.050201	135715808.0
112.059898	9925515.0
112.064102	4452985.0
113.0541	549750.375
143.343597	457978.40625
152.058807	487505.3125
153.048294	554793.125
160.091599	455601.59375
324.061401	579901.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123082
PEPMASS=324.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cytidine 5?-monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123082
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123082
SCANS=6150
69.044899	266805.0
69.048698	161123.59375
81.367203	140106.59375
95.023804	1271559.0
97.028099	1896784.0
112.050301	53497880.0
112.059898	4039516.0
112.064201	1751522.0
113.054497	263791.1875
163.695801	155294.59375
173.473404	330795.0
212.583298	176718.796875
311.99881	157976.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123084
PEPMASS=324.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cytidine 5?-monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123084
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123084
SCANS=6151
86.791901	209279.0
87.252899	198199.90625
90.653801	178002.0
95.023903	902328.0
95.029999	336695.09375
100.860199	237272.703125
102.536797	225282.40625
112.040604	2889501.0
112.050201	92930032.0
112.059998	11128020.0
112.064598	3384823.0
130.131104	322733.1875
144.479797	323379.6875
154.545303	324317.6875
173.497498	2503738.0
206.050995	381555.1875
208.072403	1184109.0
210.190506	370545.6875
229.254501	431760.5
298.321503	423521.8125
331.096985	461256.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123086
PEPMASS=324.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cytidine 5?-monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123086
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123086
SCANS=6152
69.032997	101842.796875
69.037102	27005.539062
69.044403	346503.40625
94.039703	115358.898438
95.017502	49839.5
95.023598	865448.625
97.028099	1514159.0
98.220901	28387.009766
111.877502	66045.382812
111.893303	283101.3125
111.900398	84539.453125
111.9105	44585.25
112.050201	34139112.0
112.168404	30297.619141
112.184303	32347.800781
112.196999	49720.640625
112.203201	54183.101562
112.212303	175364.90625
112.218697	108088.296875
112.3815	31690.230469
113.053703	62253.519531
124.315102	26641.650391
124.352402	30879.269531
141.588303	36159.878906
213.918198	28867.970703
224.564194	28297.070312
270.54071	30972.689453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123088
PEPMASS=324.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cytidine 5?-monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123088
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123088
SCANS=6153
58.426899	44476.289062
58.8671	35761.691406
69.033501	93899.507812
69.044403	338182.0
94.039703	119002.5
95.017601	61105.519531
95.023697	919304.125
97.028099	1653077.0
111.885696	95527.898438
111.896004	739535.875
111.910202	100124.101562
112.050201	38665272.0
112.186302	62264.628906
112.195503	130922.703125
112.209999	641124.875
112.221603	63767.691406
113.053802	87235.1875
255.261993	41639.511719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123090
PEPMASS=324.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cytidine 5?-monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123090
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123090
SCANS=6154
53.9221	42009.769531
56.7966	43230.640625
69.033501	97195.476562
69.044502	366306.0
94.039703	157093.0
95.017502	69888.828125
95.023697	1136801.0
97.028198	1482275.0
111.884598	73374.390625
111.895103	535495.625
112.050301	38048152.0
112.210999	497727.0
138.7845	40196.441406
161.992493	42222.878906
265.912109	45458.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123092
PEPMASS=324.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cytidine 5?-monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123092
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123092
SCANS=6155
69.033096	133102.796875
69.044601	220148.09375
78.154999	38362.859375
88.352097	37068.199219
94.039703	117147.703125
95.017601	57963.890625
95.023697	788860.375
97.028099	1308026.0
111.8946	359961.90625
112.050301	31752320.0
112.190201	57556.199219
112.2118	261754.0
134.783295	34432.710938
168.873306	42971.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123093
PEPMASS=324.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cytidine 5?-monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123093
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123093
SCANS=6156
54.844101	35231.230469
66.877998	39668.199219
69.033401	69858.59375
69.044403	253944.203125
88.928001	33033.550781
94.039703	71131.257812
95.017403	43054.039062
95.023697	749757.125
97.028	1196426.0
100.458	33376.300781
111.881599	39194.980469
111.884903	58008.648438
111.8946	338188.6875
112.050201	27558110.0
112.196297	53365.539062
112.211601	316210.40625
117.006401	39217.890625
190.984894	34562.019531
215.603699	40209.199219
226.5569	35329.179688
311.341003	33501.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123095
PEPMASS=324.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cytidine 5?-monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123095
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123095
SCANS=6157
94.039597	14274.19043
95.023598	68431.429688
95.030098	6771.649902
111.720299	8651.169922
111.852203	3836.530029
111.866997	5474.160156
111.879898	7598.620117
111.893501	73283.453125
111.913498	8674.5
111.9226	4596.180176
111.938499	3570.919922
112.050201	7101566.0
112.1716	3976.550049
112.1828	9532.450195
112.197304	14402.480469
112.202904	15773.099609
112.212196	42572.53125
112.218803	13400.240234
112.229797	4786.25
112.239197	3261.590088
112.373199	8127.810059
112.381599	8370.240234
113.053802	14619.790039
143.817398	2947.439941
144.034103	3304.22998
145.9673	3772.399902
198.195999	3651.929932
208.071594	81195.820312
226.082001	6139.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123097
PEPMASS=324.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cytidine 5?-monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123097
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123097
SCANS=6158
94.0401	12668.919922
94.701599	12609.709961
95.023598	123926.5
98.084999	12723.610352
111.888603	20356.619141
112.050201	13555140.0
112.064201	340324.90625
112.381897	24005.779297
113.054199	21700.5
122.480904	17414.429688
154.603699	19771.970703
186.232193	20742.240234
208.071594	175541.90625
313.87619	25046.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123099
PEPMASS=324.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cytidine 5?-monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123099
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123099
SCANS=6159
93.930496	27228.169922
95.023903	118865.703125
96.1838	29812.710938
99.265602	30350.169922
99.637604	36834.390625
104.684196	32489.349609
111.893799	128746.101562
112.050201	12657370.0
112.211601	89351.03125
114.931198	48136.078125
166.120895	51495.949219
171.107605	41568.019531
208.071701	117487.601562
227.011597	49692.039062
236.575806	52722.851562
264.020691	51936.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123100
PEPMASS=324.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cytidine 5?-monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123100
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123100
SCANS=6160
86.914597	19845.980469
95.023697	96240.242188
104.6707	20984.169922
111.895599	133624.90625
112.050201	8061295.0
112.202499	32096.5
112.210403	123040.398438
136.0961	31720.460938
139.484299	37682.980469
144.429794	32235.210938
193.145798	36144.941406
208.072403	95283.773438
216.977707	36548.941406
266.443207	34412.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123102
PEPMASS=324.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=cytidine 5?-monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123102
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123102
SCANS=6161
95.023697	23838.099609
111.887398	19055.900391
111.895302	64225.179688
112.050201	4900902.0
112.201897	23703.419922
112.209999	44704.179688
117.310699	17902.050781
121.787102	18622.359375
138.658798	20320.169922
154.931396	22156.740234
192.836105	22316.570312
196.045395	21421.060547
208.071793	71350.3125
277.411713	23430.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123104
PEPMASS=183.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Galactitol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123104
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123104
SCANS=6162
53.038399	113829.203125
55.017601	380654.8125
55.021	71930.5625
55.054001	204956.09375
55.0574	38979.699219
57.033298	591888.875
57.0369	107671.0
59.049198	13234.400391
61.028099	192538.59375
61.032101	35534.949219
65.038696	16666.880859
67.054298	17542.880859
69.033203	699692.125
69.037903	99968.84375
70.251602	8214.639648
71.012802	14204.360352
71.048798	122923.796875
71.053596	13163.429688
73.028099	146308.5
73.033203	19698.570312
75.043701	37045.550781
81.033203	297854.09375
81.0392	38612.328125
83.048798	398250.0
83.055099	48560.710938
85.028099	352117.1875
85.0345	39703.210938
87.0438	86309.21875
91.038597	81445.023438
96.888397	8242.589844
99.043701	570875.3125
99.051804	51071.238281
101.059303	25905.490234
101.791801	8150.879883
103.038696	195337.296875
103.046898	15806.580078
111.043701	481946.3125
111.053398	36649.910156
117.054703	15919.839844
120.025803	9958.870117
129.054306	1122291.0
129.066406	65898.703125
129.071106	36322.269531
147.065002	116023.601562
153.201401	9388.790039
163.991104	7829.319824
165.075699	82670.9375
167.284103	8229.80957
183.0858	27064.279297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123105
PEPMASS=183.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Galactitol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123105
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123105
SCANS=6163
55.017799	12085.009766
55.053799	25256.800781
57.0331	238202.5
57.036598	38043.46875
60.149899	7594.529785
60.397099	7981.720215
61.028099	50673.410156
69.032898	333909.3125
69.037598	46180.511719
70.245598	7397.439941
71.0485	26946.679688
73.028	34659.878906
73.064697	14429.160156
75.043999	11388.049805
81.032799	477678.1875
81.038803	57090.921875
83.048401	206595.0
83.054703	27790.039062
85.027702	119692.601562
85.034103	13696.549805
87.043297	67208.75
87.704399	9573.889648
88.923203	8415.0
91.0382	281275.59375
91.045197	28319.169922
99.043297	1034629.0
99.051399	102106.101562
99.055099	35265.210938
101.058899	56859.859375
103.0382	156125.0
103.046402	12387.389648
105.033401	12103.509766
111.043297	461821.8125
111.052902	38897.648438
114.171204	10492.990234
117.053902	32623.289062
128.835205	9464.389648
129.053696	7240981.0
129.065796	467586.0
129.070602	231377.0
131.760406	10256.679688
147.064301	3574434.0
147.078506	196100.09375
147.084702	116027.101562
164.458496	10956.30957
165.074905	15456330.0
165.091995	709988.625
165.098907	506135.90625
165.696503	9898.599609
173.477402	18682.289062
193.030502	10091.299805
202.059006	1863.719971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123107
PEPMASS=203.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123107
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123107
SCANS=6164
67.208	942704.875
69.069901	2216839.0
75.782204	952090.0
86.0961	727071872.0
86.1026	79273752.0
86.105598	26376210.0
90.054604	3463632.0
103.838799	985971.375
104.403397	891044.1875
150.586197	922501.375
157.132706	3817286.0
173.497696	2067666.0
203.139008	49022872.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123109
PEPMASS=203.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123109
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123109
SCANS=6165
67.081596	2325447.0
69.069504	5912872.0
86.096001	923798592.0
86.1026	98827264.0
86.105598	33532520.0
90.054901	4763673.0
98.9049	2298614.0
157.133804	3819816.0
203.138901	60474200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123111
PEPMASS=203.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123111
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123111
SCANS=6166
54.539001	2863138.0
69.070099	3219832.0
71.938103	3082550.0
86.096001	912695872.0
86.1026	99110304.0
86.105598	34054120.0
90.055	3058768.0
133.091293	2836127.0
157.133499	4575577.0
203.139008	56907088.0
210.562607	2988511.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123112
PEPMASS=203.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123112
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123112
SCANS=6167
52.1096	2592209.0
59.538502	3276643.0
63.7449	2800919.0
71.302902	2921587.0
73.922501	3370854.0
81.218399	2841281.0
86.0961	803786176.0
86.102699	84415512.0
86.105698	31310490.0
87.745598	2940294.0
90.055	4528794.0
118.872398	2528535.0
123.812202	2885867.0
149.139694	3321086.0
173.476105	4975345.0
183.436707	2925887.0
203.139099	54382480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123114
PEPMASS=203.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123114
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123114
SCANS=6168
52.185001	2305941.0
56.0667	2429227.0
65.314796	2331867.0
66.3209	2741273.0
69.069901	3997129.0
86.0961	690415680.0
86.102699	77051776.0
86.105698	26199840.0
87.0	2813018.0
90.054703	3824824.0
109.712402	2478663.0
110.227203	2641100.0
155.998795	2367112.0
156.962906	2803838.0
157.134293	3949725.0
173.496399	5213481.0
189.7453	3016699.0
203.138901	48929808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123116
PEPMASS=203.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123116
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123116
SCANS=6169
80.978401	6373.72998
86.0961	1688677.0
86.102699	190211.796875
86.105797	59161.230469
126.700996	6654.990234
129.054504	29493.099609
139.039093	7394.209961
153.232407	7388.089844
157.0495	787744.1875
157.065399	33920.0
157.072006	27548.630859
157.133408	36184.628906
167.0345	12502.530273
185.044495	348558.6875
185.128693	45105.640625
203.055099	1410493.0
203.078293	51149.75
203.088898	42601.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123118
PEPMASS=203.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123118
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123118
SCANS=6170
51.543499	1069610.0
53.254398	943566.8125
86.089699	21239670.0
86.096199	645754816.0
86.102798	80623264.0
86.105904	23654170.0
157.133499	13905540.0
185.128494	14612670.0
212.037796	1211979.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123119
PEPMASS=203.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123119
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123119
SCANS=6171
56.586399	2657082.0
60.515099	2759643.0
67.0242	2879756.0
80.838799	2774878.0
86.0961	628987904.0
86.1026	70162976.0
86.105698	22490030.0
113.904503	2642532.0
157.133408	14211590.0
185.128601	16966690.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123121
PEPMASS=203.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123121
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123121
SCANS=6172
51.421398	2002721.0
84.333397	2699198.0
86.0961	358137312.0
86.102699	38296000.0
86.105698	13701490.0
106.522903	2075398.0
118.058701	2537243.0
118.757004	2213263.0
157.134399	5291183.0
185.128799	8424752.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123123
PEPMASS=203.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123123
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123123
SCANS=6173
58.428299	1514123.0
69.922699	1371413.0
75.091202	1634717.0
81.804802	1331462.0
86.0961	149284704.0
86.102699	16247760.0
86.105797	5626763.0
94.066597	1503131.0
157.133804	2086584.0
173.476303	3371436.0
185.129501	3172428.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123125
PEPMASS=203.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123125
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123125
SCANS=6174
58.884899	414734.5
69.069603	763209.375
86.0961	131262704.0
90.054802	758934.6875
119.149002	427334.8125
163.574799	395002.3125
178.884293	400090.6875
203.139404	1284702.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123126
PEPMASS=203.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123126
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123126
SCANS=6175
52.957199	404489.3125
59.024899	376671.6875
59.9594	357147.8125
69.069801	492329.6875
86.096298	118079296.0
86.105797	2982655.0
90.054901	659163.8125
115.203903	385920.59375
136.050598	343657.90625
148.511993	368381.3125
177.193695	365232.8125
184.106903	369838.5
203.139496	1277033.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123128
PEPMASS=203.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123128
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123128
SCANS=6176
60.168201	470946.3125
60.405998	404636.6875
69.069504	585248.125
72.510399	392675.5
81.868599	441455.3125
86.0961	136955104.0
90.054703	892270.8125
96.223	398637.8125
99.156799	403278.6875
100.999802	393546.3125
112.317299	394370.8125
114.788696	408777.8125
127.3974	422627.1875
132.224701	384750.90625
146.851395	439733.8125
157.132599	463746.90625
182.518097	512929.5
203.138596	1035597.0
210.959305	398034.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123129
PEPMASS=203.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123129
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123129
SCANS=6177
52.672798	398077.09375
54.451199	374213.90625
63.285999	399211.1875
67.338898	349852.90625
69.069702	947849.125
74.821899	328429.90625
86.096199	149080000.0
90.055	899683.8125
91.18	421765.1875
93.637604	371037.8125
116.474098	340697.59375
136.630798	393140.59375
157.132706	476071.5
203.138901	1437761.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123131
PEPMASS=203.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123131
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123131
SCANS=6178
69.069603	463872.40625
70.931602	309011.8125
86.096199	105943104.0
107.173103	292222.40625
173.513794	424425.59375
203.138596	916883.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123133
PEPMASS=203.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123133
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123133
SCANS=6179
59.804401	112252.703125
65.124901	122216.703125
74.988899	109111.0
75.579102	98112.398438
85.989098	443809.1875
86.096199	121040000.0
86.197403	116694.296875
86.207298	468481.0
86.395203	120598.101562
90.054703	261634.09375
121.426201	133900.90625
157.133698	1638547.0
185.128494	1492703.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123135
PEPMASS=203.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123135
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123135
SCANS=6180
54.931599	461823.0
64.296204	457821.3125
79.202003	442712.40625
86.096199	136510704.0
89.310501	457993.0
112.963303	419957.5
157.133606	1432831.0
173.496094	597334.8125
185.128906	1693582.0
186.113693	529255.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123137
PEPMASS=203.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123137
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123137
SCANS=6181
53.575699	403651.0
85.990997	1357083.0
86.0961	118766000.0
86.198196	499426.59375
86.203903	1017768.0
94.272102	501253.3125
157.133301	1686511.0
173.516403	570163.625
185.127594	1347381.0
185.559006	479786.3125
187.0	430552.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123139
PEPMASS=203.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123139
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123139
SCANS=6182
56.505402	321290.40625
66.388901	283406.1875
86.0961	111780704.0
89.650398	301201.90625
92.188202	339147.90625
100.872902	319530.40625
140.776398	289937.0
152.773102	291509.1875
157.132996	1518064.0
185.128296	1224549.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123140
PEPMASS=203.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Leu-ala - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123140
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123140
SCANS=6183
60.8036	273214.5
73.5233	225758.203125
86.0961	70021344.0
134.345795	267690.5
157.133408	837496.6875
173.498901	464054.8125
185.128098	1097040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123142
PEPMASS=239.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123142
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123142
SCANS=6184
50.015499	61678.769531
51.0233	103884.101562
63.023201	39402.890625
65.038597	189114.703125
67.0541	55651.101562
76.039597	35732.359375
77.038696	235577.203125
79.054199	48248.078125
80.038902	30155.390625
81.069603	121760.898438
89.039101	45321.539062
91.053902	24213110.0
91.061096	2479760.0
91.064301	846276.625
93.069603	260019.09375
94.041603	63203.96875
94.064598	96705.453125
95.048897	9044687.0
95.056396	847885.0
95.059799	348948.59375
100.900002	27104.660156
101.498199	29967.179688
103.053902	816540.3125
103.062302	70285.046875
105.044403	547945.3125
105.053001	55248.179688
105.069801	44474.871094
107.049004	1312502.0
107.057899	97449.15625
108.080498	146369.09375
109.064598	879581.8125
109.0737	62553.019531
117.057297	104581.5
118.064903	1143060.0
118.075401	72764.65625
119.048897	24612820.0
119.059502	1734251.0
119.063904	772185.5
120.057701	47876.921875
121.064499	849669.875
122.447304	33790.339844
123.0438	25039410.0
123.054802	1691584.0
123.059601	897625.8125
134.059998	130000.101562
135.067902	67403.320312
136.0755	85263104.0
136.088394	4803317.0
136.093597	3015065.0
137.059402	345671.40625
137.078903	101495.5
146.060104	101563.398438
147.0439	8193065.0
147.058197	420325.90625
147.064301	276606.1875
148.075607	198417.0
158.060593	41882.179688
164.071198	51098.75
165.054596	25013670.0
165.071396	1101043.0
165.078598	837837.8125
166.058502	44698.550781
173.476395	61274.0
176.070206	82131.039062
182.0811	46027420.0
182.1008	1755489.0
182.109207	1300127.0
183.084305	82626.398438
193.097198	26104450.0
193.1185	924870.875
193.127808	744010.625
194.100494	70510.289062
221.092194	418498.59375
239.102798	4319136.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123144
PEPMASS=239.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123144
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123144
SCANS=6185
91.054001	56704928.0
91.061096	5507741.0
95.048897	21059600.0
95.056198	1684319.0
103.054703	1626150.0
105.045303	1784220.0
106.041901	698476.125
107.049004	3286875.0
108.969002	830035.0
109.064499	2017613.0
118.065002	3396221.0
119.048897	63036168.0
119.059502	4443271.0
121.064499	2231789.0
123.0438	61500568.0
123.054703	3674348.0
123.059998	3072187.0
136.075607	219571904.0
136.088394	12086380.0
136.093796	7472535.0
147.0439	23972780.0
149.459595	869702.8125
165.054596	69315888.0
165.071304	2809649.0
165.078796	2401248.0
182.081299	118103600.0
182.100906	4454126.0
193.097305	69554600.0
193.118103	2613627.0
221.093201	1251890.0
239.103104	13146720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123146
PEPMASS=239.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123146
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123146
SCANS=6186
58.284801	1077963.0
60.977402	985912.375
83.897499	1045539.0
91.053902	45974900.0
91.060997	4254729.0
95.048798	16357160.0
95.056198	1384440.0
103.054398	1835543.0
105.0448	1828702.0
107.049301	2501903.0
109.064697	1481732.0
118.065201	2028230.0
119.048798	53369180.0
119.059303	3654768.0
121.064598	1886782.0
123.043701	49078840.0
123.054497	2918338.0
126.2248	909054.375
136.075394	201568496.0
136.088303	10817610.0
136.093704	6632339.0
147.043701	18069740.0
165.054398	62218700.0
165.071198	2461248.0
165.078598	1384665.0
182.0811	124146600.0
182.100601	4551564.0
182.109207	3547352.0
193.097107	69430408.0
193.117798	2635392.0
231.007202	962594.375
239.102798	12872500.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123148
PEPMASS=239.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123148
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123148
SCANS=6187
58.620499	729653.0
69.318497	899807.5
72.653702	766051.875
79.780098	728848.625
82.935898	794050.125
89.594398	883582.3125
91.054001	31964400.0
91.061096	3529047.0
95.048897	12787540.0
95.602997	783652.875
107.049004	1917597.0
109.064903	1345450.0
118.065102	1608525.0
119.048897	33987032.0
119.059097	2136080.0
120.302696	919955.875
121.064796	830662.625
123.0438	34432460.0
123.054703	2647218.0
136.0755	138383904.0
136.088394	7897080.0
136.093796	4622715.0
147.043793	13271400.0
165.054504	39444220.0
165.079102	1234503.0
182.081207	74792656.0
182.100403	2654066.0
182.108795	2342016.0
193.097198	44760152.0
193.118103	1543048.0
239.102798	9602471.0
244.200394	869532.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123150
PEPMASS=239.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123150
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123150
SCANS=6188
55.2831	568784.6875
56.944401	523164.59375
58.345501	580989.875
86.574898	596173.125
88.806503	644752.8125
91.054001	13845050.0
91.061203	1776407.0
95.048897	5074592.0
95.056198	1097723.0
103.831596	586090.125
118.065201	1069802.0
119.048897	15692760.0
119.059196	1042521.0
123.0438	16216460.0
123.054802	1457841.0
134.234299	534564.8125
136.075607	57744240.0
136.088501	3346697.0
136.093506	1787677.0
143.916595	578832.0
147.043793	6472119.0
165.054596	18566470.0
182.081207	40451088.0
182.100098	1523144.0
193.097107	23273800.0
193.117996	919662.8125
239.102997	3429715.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123151
PEPMASS=239.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123151
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123151
SCANS=6189
77.039398	48139.929688
81.350197	15501.179688
89.2808	21150.130859
91.054802	73509.703125
107.050201	150052.40625
119.0494	54099.25
120.058601	39864.078125
121.065598	22015.730469
123.044998	58446.988281
135.069397	34763.410156
136.0755	6330622.0
136.088303	310734.90625
136.093506	223623.203125
147.043701	53190.378906
148.075302	42996.160156
164.069901	95170.921875
165.054504	2708041.0
165.071594	114658.796875
165.078995	84416.4375
165.102097	72902.5625
182.080994	55730220.0
182.100693	2193272.0
182.108902	1604736.0
182.800903	32694.279297
183.086304	36207.738281
192.316605	45383.289062
193.097	103756896.0
193.118195	3744957.0
193.127396	2930487.0
193.884903	42483.101562
194.100098	72530.851562
221.092102	6458672.0
221.129807	168293.90625
239.102707	19084110.0
240.106003	251318.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123153
PEPMASS=239.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123153
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123153
SCANS=6190
66.6297	710606.625
74.306	708958.375
76.019501	793424.625
82.816597	931805.625
85.049896	777668.8125
136.075806	10841470.0
165.054794	3777994.0
182.081207	251552000.0
182.100693	9671822.0
182.108795	7678622.0
193.097198	459278784.0
193.118195	16451870.0
193.127594	14332510.0
194.101501	974945.6875
221.092102	63748500.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123155
PEPMASS=239.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123155
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123155
SCANS=6191
65.515404	1102370.0
79.806702	1012591.0
136.076004	5937021.0
165.055405	1975392.0
173.499802	3192092.0
182.081207	138141696.0
182.100693	5825268.0
193.097198	252139600.0
193.118103	9048801.0
193.127808	7648596.0
221.092194	34648920.0
222.397797	1230487.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123157
PEPMASS=239.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123157
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123157
SCANS=6192
72.299896	460410.6875
78.538597	515462.8125
79.198997	486720.59375
92.101196	544180.375
136.975693	470611.6875
182.081207	16949230.0
182.100204	1057638.0
193.097198	29968480.0
193.118103	1001136.0
216.2146	615141.3125
221.092194	5122854.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123158
PEPMASS=239.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123158
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123158
SCANS=6193
63.898201	7417.259766
72.819504	8102.529785
81.058296	7924.450195
89.059799	7668.069824
136.075607	33028.050781
165.055206	16893.490234
182.0811	751279.375
182.100098	32538.830078
193.097107	1398532.0
193.118103	55940.679688
193.127502	43083.089844
221.091995	188578.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123160
PEPMASS=239.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123160
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123160
SCANS=6194
65.875999	40264.339844
71.820602	49160.578125
91.0541	5140184.0
95.049004	1952288.0
103.054298	152559.296875
105.0448	76430.679688
107.049202	282600.1875
107.182404	42436.320312
109.064697	142752.5
118.065201	184157.0
119.049004	4738224.0
120.320999	46078.851562
121.064697	140307.09375
123.043999	4677857.0
136.075607	15466440.0
147.044006	1353115.0
148.076401	61465.730469
165.054703	4155862.0
182.081207	4695737.0
193.097305	1906698.0
239.1035	58856.738281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123162
PEPMASS=239.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123162
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123162
SCANS=6195
80.879204	95725.273438
85.0121	78878.046875
91.054199	6868187.0
93.481003	86761.09375
95.049103	2345796.0
96.2005	81683.0625
103.054398	196807.796875
105.044701	136952.0
107.049103	359809.8125
109.064697	225629.5
118.065002	283158.0
119.049103	6553649.0
121.065201	222820.09375
123.043999	6175569.0
136.075699	22555970.0
147.044098	2112512.0
165.054794	6158652.0
182.081207	7124986.0
193.097198	3177235.0
239.101105	138742.40625
247.095795	76154.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123163
PEPMASS=239.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123163
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123163
SCANS=6196
52.184799	132882.5
59.2617	124659.601562
91.054001	6473214.0
95.048798	2374059.0
96.104599	120301.296875
97.210297	121697.796875
103.054398	139277.09375
105.044403	162909.296875
107.049202	305981.3125
109.064697	184902.40625
118.0644	225965.203125
119.048897	5405716.0
121.0653	118306.296875
123.0438	4789823.0
136.0755	16171120.0
147.0439	1382219.0
165.054596	4029571.0
173.954895	130900.796875
182.0811	4538410.0
193.097198	1834750.0
196.337204	120640.203125
227.507706	146134.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123165
PEPMASS=239.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123165
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123165
SCANS=6197
52.0364	97339.6875
62.131302	72630.601562
65.5942	79483.8125
73.468498	79631.242188
91.053802	3842629.0
95.043297	96019.8125
95.048599	1299996.0
103.053902	126064.101562
107.049202	188799.796875
108.971703	85721.671875
109.063797	156287.40625
118.065002	141372.5
119.048698	3356563.0
121.064697	147636.90625
123.0336	147619.0
123.043602	3261237.0
136.075302	10813920.0
147.043701	830437.3125
165.054398	3125676.0
182.080902	3746053.0
193.096893	1681589.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123167
PEPMASS=239.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123167
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123167
SCANS=6198
58.631599	57733.039062
65.865402	57457.539062
91.053902	1978671.0
95.048798	774236.0
107.0485	109449.898438
118.064598	92457.328125
119.048798	1740063.0
123.0438	1532483.0
136.075394	5830171.0
147.043793	487565.8125
165.054596	1650358.0
165.070496	71460.46875
173.516602	63210.640625
182.0811	1943470.0
193.097107	773849.625
200.616302	58558.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123169
PEPMASS=239.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123169
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123169
SCANS=6199
107.049896	5303.359863
107.276901	3217.219971
128.4729	4165.060059
136.075806	176870.296875
165.054596	91589.429688
169.587708	4425.220215
173.514999	5116.680176
181.753601	12887.959961
182.081207	3217468.0
182.4207	11326.780273
183.038803	3608.110107
183.085495	9753.200195
184.051193	9960.950195
192.712997	5996.52002
192.739594	20466.699219
193.097198	5806375.0
193.469193	18830.660156
193.847107	4054.610107
194.100693	17664.869141
221.0923	665730.125
234.126404	5001.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123170
PEPMASS=239.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123170
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123170
SCANS=6200
136.075699	576953.1875
145.3741	11316.55957
164.070007	21136.330078
165.038696	16108.94043
165.054703	269098.1875
182.0811	10382230.0
182.768402	12715.370117
183.085098	26775.890625
187.189194	10426.650391
192.351898	11843.5
193.097	18932910.0
193.847198	15338.009766
194.100494	58023.75
221.092102	2083170.0
223.106506	19954.519531
234.123993	60566.019531
240.104797	12074.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123172
PEPMASS=239.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123172
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123172
SCANS=6201
61.307999	49097.988281
73.670799	65507.75
86.381699	52008.519531
115.178497	55990.5
136.075607	1038667.0
165.054398	622418.875
173.498505	81395.8125
176.457199	54276.75
182.0811	23490160.0
193.097107	43015080.0
194.1008	102121.796875
204.061401	57437.769531
221.092194	5852249.0
223.107193	63566.46875
234.124298	212651.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123174
PEPMASS=239.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123174
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123174
SCANS=6202
60.669701	110137.203125
66.099297	100452.203125
115.318001	90558.03125
117.281097	113613.203125
136.075195	365901.09375
136.235992	110357.0
165.054398	195545.796875
175.138397	98537.226562
182.080994	8571859.0
193.097198	15193170.0
221.092407	2447659.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123175
PEPMASS=239.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Tyr - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123175
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123175
SCANS=6203
63.556599	46625.679688
65.770699	37797.988281
65.994698	37109.648438
80.744499	40296.300781
90.7211	39654.628906
106.788002	48885.929688
136.075607	59125.140625
147.588593	39403.378906
159.030502	41705.589844
178.057693	46465.0
182.080902	1447861.0
193.097	2967217.0
202.096497	267.609985
221.091904	402616.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123177
PEPMASS=265.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thymidine - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123177
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123177
SCANS=6204
68.757301	7135.160156
69.954201	7879.02002
74.985802	7932.549805
78.349297	8309.980469
91.328102	8118.180176
139.036194	496311.5
149.031906	5836530.0
149.046402	304903.3125
149.052704	192033.796875
164.091995	8984.839844
167.042496	111162.601562
169.315796	8902.5
231.127808	10057.040039
251.720703	9739.5
265.079498	9540354.0
265.130707	239950.703125
266.082611	64661.308594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123179
PEPMASS=260.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123179
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123179
SCANS=6205
50.987999	49134.941406
53.038399	421687.8125
55.017799	93755.828125
55.054298	117560.398438
55.121101	54320.699219
56.049301	280445.0
57.0336	64654.039062
57.480499	58373.898438
58.028999	100552.703125
60.0443	184246.90625
60.0476	89755.273438
68.049599	126052.703125
69.033302	242276.796875
70.064903	322883.8125
72.044197	250647.296875
80.049301	1176283.0
80.055099	124175.601562
81.033302	368671.8125
84.044197	2037182.0
84.050499	216683.703125
85.028503	95454.890625
88.4888	53491.070312
96.044296	194944.796875
97.028503	62574.039062
97.0522	84296.429688
98.059799	1874773.0
98.983902	956986.125
108.044197	1460988.0
109.028297	765268.625
114.055603	78103.523438
116.846497	49628.269531
120.827103	64357.710938
126.054802	8146427.0
126.0662	516676.8125
126.071198	285090.1875
127.039101	132034.703125
140.995499	107312.796875
144.065399	1777047.0
162.075607	70523.460938
178.026901	115346.5
188.996094	60130.109375
206.021606	2359352.0
224.032104	570724.3125
242.042206	183740.90625
260.054108	70643.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123181
PEPMASS=260.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123181
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123181
SCANS=6206
53.038101	318589.09375
54.033401	12736.240234
55.017399	37848.421875
55.053699	126010.5
55.111401	8511.75
56.049	203106.90625
57.033001	32200.390625
57.056999	12830.330078
58.028301	42957.761719
58.698502	8745.94043
60.0439	94715.578125
61.027901	18779.75
65.038002	33028.0
68.048897	64412.480469
69.032898	130084.796875
70.028198	12605.129883
70.064598	251088.5
71.048698	11626.769531
72.0438	164238.0
73.027603	30943.099609
80.048897	803368.6875
81.032898	275034.8125
82.028	25066.619141
83.012299	14917.290039
83.036003	28298.380859
83.048599	10519.400391
84.0438	1375662.0
85.027702	65241.070312
85.051804	20924.480469
86.059601	14939.049805
96.0438	116185.796875
97.027603	31146.660156
97.051598	57081.199219
98.059402	1213426.0
98.983498	588290.875
98.994698	13198.80957
99.043404	28010.419922
100.038498	11320.650391
108.0438	983897.625
109.027802	492789.90625
114.054398	52072.980469
116.9944	22628.289062
124.038803	13876.660156
126.054398	5386082.0
127.0383	69188.726562
127.057602	23446.189453
140.9944	91517.296875
144.065094	1180431.0
152.994003	10423.269531
161.000702	11587.5
162.075302	22578.890625
171.005295	27907.359375
178.026001	63010.769531
188.994507	62413.140625
205.781296	7991.180176
206.021393	1726329.0
224.031998	389305.8125
228.573807	9348.269531
242.042892	129638.898438
260.053589	53420.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123183
PEPMASS=260.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123183
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123183
SCANS=6207
53.038399	322773.09375
53.041599	66487.859375
54.033901	15575.959961
55.0177	45517.589844
55.054001	138082.796875
55.057301	27631.779297
56.049301	229499.796875
56.052799	43563.371094
57.033401	33062.679688
57.057301	17446.779297
58.0285	46904.210938
58.064899	9989.589844
60.044102	101519.601562
60.0481	20730.25
61.0284	19792.230469
65.038399	32476.609375
67.144302	7841.660156
68.049202	95012.273438
69.033203	170017.296875
69.037804	22427.150391
69.057297	14350.589844
70.0289	16130.610352
70.064796	288973.90625
70.069702	42478.820312
71.049301	15087.75
72.044098	165513.09375
72.049004	21998.679688
73.028198	25209.849609
80.043503	27857.689453
80.049202	878507.8125
80.055099	109935.601562
80.0578	28512.949219
81.033203	290320.40625
81.0392	34264.730469
81.042397	12918.089844
82.028999	17425.740234
83.012604	21399.539062
83.036697	19012.960938
83.049103	9037.679688
84.037804	46750.539062
84.044098	1512059.0
84.0504	176051.40625
84.053398	55518.960938
85.028099	80606.679688
85.052002	22593.269531
86.059998	19515.609375
96.044098	164543.40625
97.028099	49018.191406
97.051903	76796.296875
98.0597	1261955.0
98.067703	116069.703125
98.071297	43961.28125
98.983803	750473.375
98.991898	70251.429688
98.995399	23954.859375
99.0438	28180.689453
99.050797	9344.55957
100.039101	17803.759766
102.054398	11497.490234
103.039001	12821.94043
108.044098	1051949.0
108.053299	84074.679688
108.057503	36584.660156
109.028099	526554.875
109.037498	43378.601562
114.054604	79341.046875
116.070099	14289.80957
116.994202	28848.119141
122.984703	8735.269531
124.039001	13215.030273
126.054703	5370686.0
126.066101	361471.8125
126.071098	178075.09375
127.038696	70874.476562
127.058502	18460.119141
140.994507	108882.203125
142.050201	8827.929688
144.065308	1225024.0
144.079193	66569.476562
144.085205	39223.960938
161.000198	16551.210938
162.076096	27026.880859
171.005203	33356.988281
173.476303	17563.400391
178.026306	55724.339844
188.994598	75203.1875
206.021393	1888123.0
206.045105	65458.160156
206.055496	47685.648438
224.031998	412174.8125
242.042801	144538.796875
248.409195	8229.299805
260.053497	73460.632812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123184
PEPMASS=260.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123184
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123184
SCANS=6208
53.0383	323296.6875
53.0415	61738.089844
54.033901	15052.019531
55.0177	50366.460938
55.054001	133802.90625
55.057301	21833.349609
56.049198	226697.703125
56.0527	39353.71875
57.033298	40282.261719
57.056999	11463.200195
58.0285	45572.589844
60.044102	95855.84375
60.047798	14388.410156
61.028198	23563.460938
65.0383	41962.980469
68.049103	83672.25
69.033096	146934.5
69.037804	18751.410156
70.028702	18652.119141
70.064796	288571.0
70.069603	43250.101562
71.049202	16193.120117
72.044098	193693.5
72.048897	21640.230469
72.934196	9658.730469
73.028	33912.308594
80.049103	906458.875
80.055	107619.296875
80.057701	27173.630859
81.033096	298016.8125
81.039101	30503.720703
82.028297	24832.289062
83.012901	14566.839844
83.036201	22906.990234
84.043999	1601249.0
84.0504	182805.90625
84.053299	56266.5
85.028	89362.421875
85.051903	23079.009766
86.060097	12459.070312
87.366302	8064.029785
96.043999	145101.09375
97.028	49373.671875
97.051903	84081.539062
98.059601	1456831.0
98.067596	131326.796875
98.071198	46705.128906
98.983704	748210.6875
98.991798	68873.101562
98.9953	25190.289062
99.0438	30658.0
102.054604	13406.240234
103.038696	10900.179688
108.043999	1132688.0
108.053101	91478.3125
108.057404	39220.378906
109.028	593728.0
109.037399	40889.230469
114.054497	68231.796875
116.070503	14390.339844
116.995003	14455.009766
124.039398	19538.869141
126.054497	6319064.0
126.066002	413471.8125
126.0709	206340.59375
127.038597	80587.5625
127.057899	26911.630859
136.998993	8744.419922
140.9944	122285.796875
144.065094	1356923.0
144.078995	72770.328125
144.0849	43663.679688
145.049606	10616.459961
160.999496	13476.769531
162.076904	15314.709961
171.004898	38388.089844
171.020004	8714.259766
178.026093	65851.773438
188.9944	86200.40625
206.021194	2115544.0
206.055496	53427.371094
207.004593	14065.55957
224.031693	475914.90625
242.042297	214186.203125
260.052887	84934.757812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123186
PEPMASS=260.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123186
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123186
SCANS=6209
53.0383	284386.0
53.041599	59084.238281
54.033798	10487.44043
55.0177	35368.609375
55.054001	119737.0
55.057301	23398.199219
56.049198	186329.296875
56.0527	36536.199219
57.033199	23443.070312
57.036201	11146.049805
57.057301	19425.330078
58.0284	47938.199219
60.044102	84677.507812
60.047798	15801.05957
61.0284	17789.419922
64.149498	8166.459961
65.0382	35556.769531
67.017899	8357.049805
68.049103	67379.859375
69.033096	120326.101562
69.037804	18336.359375
70.028603	16027.830078
70.064796	240117.796875
70.069603	37671.570312
72.044098	158083.203125
72.048897	21950.789062
73.028099	25972.710938
75.857201	9080.849609
80.049103	743520.3125
80.055	92726.976562
80.057701	26784.169922
81.033096	277532.1875
81.0392	35224.359375
82.028503	19086.619141
83.012497	21226.439453
83.036201	25851.990234
84.037697	40757.789062
84.043999	1296714.0
84.0504	157210.40625
84.053398	44980.191406
85.028	79920.023438
85.052498	9715.860352
86.059998	21820.439453
87.043999	10183.849609
96.043999	132248.90625
97.028099	53956.808594
97.051697	48771.089844
97.0588	15952.480469
98.059601	1256956.0
98.067596	121797.101562
98.071198	43623.53125
98.983803	683618.375
98.991798	68008.476562
99.043999	23037.320312
101.023102	8139.100098
102.055	15434.280273
108.043999	1037732.0
108.0532	89995.367188
108.057503	35733.949219
109.028099	525144.3125
109.037399	42328.058594
114.054497	70801.726562
116.0709	18954.289062
116.994598	24612.119141
124.039703	12861.230469
126.054604	5021580.0
126.066002	341379.8125
126.070999	168813.90625
126.189301	8730.049805
127.038696	70268.726562
127.057701	26691.980469
135.883896	9038.410156
136.532394	9044.139648
140.9944	92633.476562
144.065201	1065805.0
144.079102	63533.238281
144.085205	31844.130859
160.999603	17801.039062
162.076004	20249.619141
171.005402	26878.810547
173.475998	16636.789062
178.025894	51143.351562
182.439102	8464.769531
184.634903	8382.429688
188.994705	62013.949219
202.060104	673.130005
206.021194	1543133.0
206.0448	51743.171875
206.055496	41378.75
213.643097	8325.849609
224.031693	388815.6875
242.042206	135495.59375
246.270798	7966.180176
260.052704	70551.632812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123188
PEPMASS=260.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123188
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123188
SCANS=6210
53.038399	258797.40625
55.0177	33082.449219
55.0541	114350.296875
56.049301	159698.90625
57.033401	25628.779297
58.0285	29936.650391
60.044102	71161.632812
61.1758	10381.530273
65.0383	23453.630859
68.049103	44301.761719
69.033203	118348.296875
69.056999	10903.429688
70.028503	12844.55957
70.064796	202739.703125
72.044098	152710.0
73.028198	17828.080078
80.049202	608894.5
80.1455	13083.160156
81.033203	211241.5
82.028603	21623.390625
83.012802	20005.019531
83.943298	14684.129883
84.044098	979836.8125
84.148003	23392.310547
85.028099	38823.519531
90.460899	11909.30957
96.044098	96784.320312
96.526497	13147.790039
97.028	22200.679688
97.051903	47119.28125
97.925797	15256.230469
97.932503	17336.589844
98.059799	996776.8125
98.190498	15881.05957
98.983902	464223.0
107.345001	10102.509766
107.8965	13328.75
108.044197	617284.0
108.195198	13047.360352
109.028198	354360.6875
109.035896	21317.769531
114.054604	39103.179688
125.8703	36819.601562
126.054802	2900082.0
126.245598	30219.460938
127.038803	32355.929688
140.994598	58708.859375
144.065308	512742.0
160.999893	11247.139648
178.025604	24079.740234
188.994003	17754.5
206.021393	330668.6875
224.032196	58609.441406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123189
PEPMASS=260.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123189
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123189
SCANS=6211
53.0383	296900.3125
55.017502	41120.140625
55.054001	130964.398438
56.049198	170951.796875
57.033501	23154.800781
58.0285	24965.109375
60.044102	66354.34375
60.163601	14527.860352
65.0383	36078.039062
66.7948	14747.929688
68.049202	46842.699219
69.033096	109135.296875
70.064697	238214.796875
72.044098	170096.59375
73.028397	19490.310547
80.049103	611031.8125
81.033096	264983.40625
82.028099	18626.240234
83.036301	28312.890625
83.942497	15838.759766
84.043999	1041897.0
84.148003	16230.349609
84.8778	12399.69043
85.028099	43395.898438
96.0439	101712.101562
97.028099	12375.0
97.051598	43088.410156
98.059601	1084486.0
98.191002	17862.330078
98.976997	22528.150391
98.983803	555880.5
108.043999	607587.6875
109.020103	22762.710938
109.028099	435275.6875
114.054703	27365.910156
116.994797	15775.889648
125.868202	40520.179688
126.054604	3065820.0
126.237503	21396.869141
126.246597	24198.029297
127.038498	32115.730469
140.994507	63448.808594
141.447296	11751.320312
141.928696	12128.320312
144.065201	503921.1875
173.512894	20040.380859
178.026306	25096.839844
188.994598	17684.679688
206.021194	346365.09375
224.032104	54548.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123191
PEPMASS=260.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123191
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123191
SCANS=6212
53.038399	266805.5
55.0177	62890.328125
55.054001	109054.203125
56.049301	152171.59375
57.033501	19974.259766
58.028702	17248.910156
60.044201	60534.519531
65.038399	31016.669922
68.049103	54561.078125
69.033203	116381.0
70.061096	16162.019531
70.064903	229568.90625
72.044098	167153.90625
73.028397	26700.679688
79.963501	14172.040039
80.044098	14881.509766
80.049202	560900.875
81.033203	186630.0
84.044098	921690.625
85.028198	47735.609375
96.043999	77115.15625
97.0522	39772.699219
98.059799	1080574.0
98.983902	582199.6875
108.044197	648390.8125
108.057198	25431.689453
109.020302	27109.699219
109.028198	424766.8125
114.054497	36424.210938
126.054703	3160222.0
140.994202	44652.128906
144.065308	492827.09375
178.026306	29862.179688
206.021301	354107.3125
224.031494	55034.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123193
PEPMASS=260.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123193
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123193
SCANS=6213
53.038502	251604.203125
55.017899	37547.789062
55.0541	130747.601562
56.0494	160051.0
57.033401	30076.130859
58.028702	28342.949219
60.044201	67960.070312
65.038498	22448.769531
68.049202	47410.429688
69.033302	117381.296875
70.064903	196520.09375
72.044098	170964.59375
73.028503	16014.660156
74.799202	15993.75
80.049301	521254.8125
81.033302	243211.5
82.028503	25320.179688
83.012604	21483.130859
83.036499	21095.050781
83.525803	15742.980469
84.044197	861214.125
85.028198	46179.820312
96.043999	67687.578125
97.028198	14566.240234
97.052399	35216.5
98.059799	1140693.0
98.984001	573436.875
104.906097	13527.849609
105.990799	16100.799805
108.044296	510794.0
109.028297	408253.5
114.055099	27897.080078
126.054802	2968181.0
127.039597	25118.720703
137.544601	16927.480469
138.997101	14061.389648
140.994995	45249.660156
144.065399	434980.6875
173.516602	19617.109375
188.993698	23969.199219
195.324707	14332.759766
206.001099	21132.75
206.0215	328059.3125
224.032104	53746.539062
249.5	13993.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123194
PEPMASS=260.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123194
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123194
SCANS=6214
52.525299	11848.629883
53.038399	221919.0
55.017601	31366.859375
55.054001	114765.101562
56.049301	125293.203125
57.033298	13340.169922
57.056702	12465.990234
58.028301	15733.80957
60.044102	51454.25
65.038399	23813.410156
68.049103	38241.589844
69.033096	63959.929688
70.064796	180362.90625
72.043999	122864.296875
72.047203	11138.839844
73.028	14836.25
80.049103	417250.0
81.033096	188551.0
82.0289	11105.580078
83.012199	14573.259766
83.036003	20066.480469
84.043999	721335.625
85.028099	26906.009766
96.043999	63912.808594
97.051903	52732.570312
98.059601	928383.875
98.983704	468696.0
108.043999	484321.09375
109.028	339183.1875
109.035698	14463.830078
111.382202	12027.820312
114.054199	23686.279297
124.039299	14564.780273
126.054604	2501289.0
127.038902	33707.871094
140.993805	28292.509766
144.065002	364956.1875
162.075806	20005.669922
178.024994	18127.849609
188.9935	28016.839844
206.020996	264607.1875
206.261902	11705.530273
224.031494	48367.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123196
PEPMASS=260.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Glucosamine 6-phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123196
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123196
SCANS=6215
84.044296	57720.601562
108.044296	6206.589844
109.028603	10413.889648
126.054901	2690974.0
133.0867	4445.279785
144.053406	9565.629883
144.065399	125724.5
144.078506	6118.52002
172.605896	4311.109863
181.888596	4256.930176
206.021393	1177560.0
224.031693	1510187.0
242.042297	2897320.0
243.047699	5234.930176
260.052795	19592.560547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123198
PEPMASS=260.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Glucosamine 6-phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123198
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123198
SCANS=6216
82.662598	11774.040039
84.044197	58930.558594
126.054703	3043530.0
144.054993	13250.269531
144.065201	128427.0
206.021194	1296208.0
224.031693	1738260.0
240.781799	13071.540039
242.042404	3600522.0
260.053802	37845.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123199
PEPMASS=260.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Glucosamine 6-phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123199
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123199
SCANS=6217
70.448402	15947.780273
84.044197	53875.730469
90.445	14553.990234
109.028397	16203.129883
126.054703	2669345.0
144.065201	113020.5
154.843597	16236.69043
165.558395	15250.490234
174.535004	15661.599609
206.021301	1150462.0
224.031799	1607276.0
242.042496	3521559.0
260.053101	29669.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123201
PEPMASS=260.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Glucosamine 6-phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123201
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123201
SCANS=6218
68.006699	12222.580078
80.576202	12596.160156
84.044098	35448.039062
95.390297	11849.259766
125.868599	18171.820312
126.054703	1740921.0
144.065308	58878.710938
173.516205	13546.709961
206.021301	740424.3125
224.031693	1024615.0
241.547302	13268.490234
242.042404	2289134.0
257.944611	11752.94043
260.053802	20506.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123203
PEPMASS=260.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-Glucosamine 6-phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123203
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123203
SCANS=6219
68.773903	7495.160156
84.044197	24791.230469
99.5289	7657.27002
101.8908	8846.099609
115.576103	9379.339844
125.869202	18222.779297
126.054901	1327677.0
126.236397	13212.94043
126.246002	12797.429688
144.065399	59204.820312
149.6978	8902.700195
157.905594	8601.44043
206.021301	582837.0
224.031693	806366.5
241.545395	16373.089844
242.042297	1636415.0
242.528107	8859.030273
242.551498	14351.780273
260.052185	20553.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123205
PEPMASS=130.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Pyroglutamic Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123205
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123205
SCANS=6220
61.143101	157882.09375
62.0877	155503.40625
64.366997	144654.59375
65.992897	160267.59375
68.922997	159043.40625
84.037804	1503264.0
84.044098	46507080.0
84.0504	5658657.0
84.053398	1553779.0
92.476402	158936.203125
102.054604	1001991.0
128.480804	142975.09375
175.262802	160030.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123206
PEPMASS=130.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Pyroglutamic Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123206
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123206
SCANS=6221
55.780602	160245.703125
70.931503	164363.703125
84.037903	1926799.0
84.044098	60282120.0
84.0504	7149087.0
84.053398	1992420.0
95.094398	170529.203125
102.054703	1397261.0
111.345398	166470.09375
153.891006	168918.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123208
PEPMASS=130.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Pyroglutamic Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123208
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123208
SCANS=6222
52.096699	182604.203125
67.324097	167847.0
73.823502	177479.09375
76.012703	209064.203125
79.002502	163635.5
84.037804	2015663.0
84.043999	62612340.0
84.0504	7588740.0
84.053398	2071577.0
85.231903	172822.296875
88.1502	167425.296875
102.054497	1413501.0
108.473	185358.296875
108.8927	188598.09375
173.497894	326343.59375
191.448395	206146.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123210
PEPMASS=130.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Pyroglutamic Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123210
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123210
SCANS=6223
59.394699	193037.40625
77.027496	193474.90625
84.044098	64252620.0
84.050499	7228102.0
84.053398	2154708.0
102.054604	1634503.0
107.904099	168666.59375
122.292503	188492.296875
165.427994	172935.296875
175.163498	174050.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123211
PEPMASS=130.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-(+)-Pyroglutamic Acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC(=O)N[C@H]1C(=O)O
INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123211
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123211
SCANS=6224
60.7243	161576.90625
84.037804	1539088.0
84.044098	50309232.0
84.050499	5614193.0
84.053398	1744081.0
102.054703	1027445.0
109.774101	166604.296875
114.479202	183606.0
122.634804	209225.59375
148.540207	175100.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123213
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-.gamma.-Amino-.beta.-hydroxybutyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](CN)O)C(=O)O
INCHI=InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=YQGDEPYYFWUPGO-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123213
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123213
SCANS=6225
55.0177	459279.40625
56.045799	1486308.0
56.049198	41090400.0
56.0527	7795112.0
56.054501	1534218.0
57.033199	2815838.0
57.036701	492408.0
60.044102	5458121.0
60.048	947788.1875
79.905098	166911.5
84.037804	3218488.0
84.043999	102285104.0
84.0504	11812210.0
84.053398	3399526.0
84.093399	192217.09375
85.028	13845980.0
85.0345	1577299.0
90.658302	159046.796875
94.956902	151422.0
96.434502	188276.5
102.054604	28801710.0
102.063103	2480940.0
102.066704	946700.1875
103.038597	22591750.0
103.047203	1857976.0
103.050903	876873.125
120.065201	32237600.0
120.075996	2147130.0
120.080399	999858.875
183.856796	160361.796875
186.778702	164090.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123215
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-.gamma.-Amino-.beta.-hydroxybutyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](CN)O)C(=O)O
INCHI=InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=YQGDEPYYFWUPGO-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123215
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123215
SCANS=6226
51.238201	478494.6875
51.921902	430137.8125
56.049301	36596288.0
56.052799	7396061.0
57.033199	2220804.0
60.044201	5104805.0
79.124199	517894.3125
84.037804	2895169.0
84.044098	92845168.0
84.0504	11154920.0
84.053398	3294202.0
85.028099	12598500.0
85.0345	1617044.0
102.054604	25857250.0
102.063202	2350169.0
103.038597	19809820.0
103.046997	1739389.0
120.065201	32412560.0
120.075996	2327146.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123216
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-.gamma.-Amino-.beta.-hydroxybutyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](CN)O)C(=O)O
INCHI=InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=YQGDEPYYFWUPGO-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123216
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123216
SCANS=6227
55.0177	76712.53125
56.045898	275134.8125
56.049301	9015854.0
56.052799	1613635.0
56.054501	368075.8125
57.033298	597864.125
57.0369	103822.601562
60.044201	1135530.0
60.048	178830.90625
60.049999	40624.359375
61.0284	25172.359375
62.258701	22151.539062
74.059898	72130.632812
84.037697	689189.625
84.044098	22164100.0
84.050499	2459314.0
84.053398	830235.3125
85.028099	3106630.0
85.0345	325596.6875
85.037498	125039.296875
102.054703	6372199.0
102.063202	529395.875
102.066803	228312.90625
103.038696	5307547.0
103.047302	426801.8125
103.050903	205428.09375
118.763901	18635.349609
120.065201	7426529.0
120.076103	479732.09375
120.080399	259397.59375
121.049797	32443.560547
163.738907	16503.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123218
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-.gamma.-Amino-.beta.-hydroxybutyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](CN)O)C(=O)O
INCHI=InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=YQGDEPYYFWUPGO-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123218
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123218
SCANS=6228
53.013401	12036.339844
55.017899	19554.580078
56.045898	153086.40625
56.049301	4203056.0
56.052799	807068.6875
56.0546	166858.203125
57.033298	283004.09375
57.0369	54459.039062
60.044201	561111.375
60.0481	95741.257812
60.296799	9780.490234
61.0285	16080.910156
74.059799	79309.148438
83.613197	13598.55957
84.037903	340596.3125
84.044197	10706900.0
84.050499	1255807.0
84.053497	379484.90625
85.028198	1521861.0
85.034599	168193.296875
85.037598	54641.808594
102.054802	3071429.0
102.063301	274838.8125
102.066902	101861.203125
103.038803	2369463.0
103.047401	207096.0
103.051102	78184.351562
120.065399	3629372.0
120.076202	252177.5
120.080597	120643.398438
121.0495	16004.05957
157.563202	10691.879883
185.288696	11000.990234
187.014893	10748.44043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123220
PEPMASS=120.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-.gamma.-Amino-.beta.-hydroxybutyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](CN)O)C(=O)O
INCHI=InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=YQGDEPYYFWUPGO-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123220
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123220
SCANS=6229
55.993801	11304.669922
56.049301	648928.625
56.106098	7701.830078
57.033298	42627.871094
60.044201	89430.296875
68.233704	8871.740234
83.942001	16183.660156
84.044098	1412186.0
84.148598	17352.619141
85.028099	182309.296875
102.054703	242446.5
103.038696	249150.0
113.912399	7409.180176
120.065201	177855.09375
142.196304	7898.810059
173.1315	9292.349609
173.501404	10664.389648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123222
PEPMASS=120.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-.gamma.-Amino-.beta.-hydroxybutyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](CN)O)C(=O)O
INCHI=InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=YQGDEPYYFWUPGO-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123222
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123222
SCANS=6230
54.6716	5512.52002
55.994701	12746.080078
56.0494	548692.875
56.105598	12854.839844
57.033298	31150.589844
60.044201	69354.15625
74.613701	5874.799805
83.944	20392.699219
84.044197	1088832.0
84.147797	17069.869141
85.028198	156297.90625
88.832199	6051.850098
89.696899	7116.080078
102.047798	9442.55957
102.054802	168522.796875
103.038803	198610.703125
120.056602	8588.620117
120.0653	126682.101562
183.193604	6630.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123223
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-.gamma.-Amino-.beta.-hydroxybutyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](CN)O)C(=O)O
INCHI=InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=YQGDEPYYFWUPGO-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123223
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123223
SCANS=6231
55.994598	10654.730469
56.049301	436041.3125
56.105499	9450.280273
57.033298	31592.980469
60.044201	45135.460938
61.338799	4123.439941
66.919601	4746.609863
83.938698	4776.220215
83.943802	19384.880859
84.044098	943858.875
84.147797	17863.839844
85.028198	115550.898438
102.047798	7266.069824
102.054802	145602.703125
103.038696	146180.59375
118.696404	4687.950195
120.056396	8392.599609
120.0653	114237.296875
150.537201	4787.379883
157.685593	5250.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123225
PEPMASS=120.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-.gamma.-Amino-.beta.-hydroxybutyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](CN)O)C(=O)O
INCHI=InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=YQGDEPYYFWUPGO-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123225
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123225
SCANS=6232
53.002201	4964.939941
55.994202	7405.490234
56.049301	358206.90625
56.103199	4717.830078
56.1059	6427.259766
57.033401	23503.550781
60.044201	50566.71875
83.352402	3272.330078
83.943298	16732.619141
84.044098	846765.3125
84.148598	14816.610352
85.028198	109998.101562
102.054802	143486.09375
103.038696	147103.0
111.821899	3880.75
120.056503	7212.339844
120.0653	102965.296875
133.792892	4256.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123227
PEPMASS=120.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-.gamma.-Amino-.beta.-hydroxybutyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](CN)O)C(=O)O
INCHI=InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=YQGDEPYYFWUPGO-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123227
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123227
SCANS=6233
54.823898	3975.409912
55.994801	3720.540039
56.049301	192262.90625
57.0336	7473.640137
60.044201	26686.880859
67.232201	3567.5
83.943703	7692.75
84.044197	469961.40625
84.147797	7341.129883
85.028198	68354.867188
102.054802	72595.460938
103.038803	82867.15625
120.065399	63461.949219
145.447693	3861.610107
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123228
PEPMASS=131.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=agmatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123228
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123228
SCANS=6234
52.3064	196956.90625
55.0289	3343131.0
55.032299	650133.5
55.033901	269649.8125
55.0541	2622589.0
55.0574	569108.875
56.964901	293973.5
60.051701	1409446.0
60.055401	34112420.0
60.059299	6197481.0
60.061298	1229282.0
63.697498	185420.59375
72.0756	4477653.0
72.080498	120431800.0
72.085602	17928930.0
72.088097	4092341.0
84.959801	481157.40625
97.075798	7537037.0
97.083603	767823.125
114.102402	35529440.0
114.112396	2894489.0
114.116699	1049780.0
131.128998	37053008.0
131.141205	2383780.0
131.146301	1096443.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123230
PEPMASS=131.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=agmatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123230
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123230
SCANS=6235
54.791599	446197.40625
55.0289	3997999.0
55.0322	685495.3125
55.054001	3073614.0
55.0574	870418.875
60.0518	1354171.0
60.055401	42506168.0
60.059299	7351934.0
60.061298	1469998.0
72.0756	5127681.0
72.080498	143384800.0
72.085602	20129460.0
72.087997	4946377.0
75.110703	438587.59375
77.400497	401539.5
97.075699	9328769.0
105.303596	447025.90625
114.102303	46326820.0
114.112297	3546783.0
114.116898	1436512.0
131.128906	49384480.0
131.141006	2993657.0
131.145996	1760514.0
160.509598	400588.0
164.293594	374842.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123232
PEPMASS=131.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=agmatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123232
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123232
SCANS=6236
55.0289	3345172.0
55.054001	3138578.0
60.055401	38565392.0
60.059299	6457204.0
72.0755	4213110.0
72.080498	124944800.0
72.085602	16913180.0
72.087997	4765168.0
97.075699	7196372.0
114.102303	38526208.0
114.112297	2721504.0
114.116997	1039372.0
125.085098	537395.0
131.128906	42097940.0
131.141006	2436861.0
156.223404	609743.125
173.496597	603420.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123234
PEPMASS=131.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=agmatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123234
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123234
SCANS=6237
55.028999	1676541.0
55.054199	1284094.0
60.055401	20342400.0
60.0592	3316123.0
61.161701	600639.625
72.0756	2346499.0
72.080399	65097340.0
72.085503	9216966.0
72.087997	2213279.0
97.075699	3701063.0
114.102203	21390140.0
114.112297	1637831.0
117.353897	495736.09375
131.128906	23852850.0
131.141006	1646912.0
150.2258	488252.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123235
PEPMASS=131.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=agmatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123235
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123235
SCANS=6238
52.9151	229225.796875
55.028999	737116.3125
55.0541	744898.125
55.433399	243455.0
60.055401	8032029.0
60.0592	1265499.0
60.061199	556126.8125
63.903099	239326.59375
72.075302	849114.8125
72.080498	25870710.0
72.085602	3602031.0
72.087997	1036898.0
75.325302	248843.59375
97.075699	1685476.0
114.102303	7103447.0
114.112297	583293.8125
131.128906	7666880.0
146.937897	271535.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123237
PEPMASS=131.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=agmatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123237
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123237
SCANS=6239
55.0289	3751742.0
55.0541	2729930.0
59.9939	437434.3125
60.055401	36077320.0
60.058998	1251507.0
60.118599	363985.1875
68.049698	292703.40625
71.994003	378442.8125
71.999901	1568863.0
72.003799	414245.09375
72.080498	124227400.0
72.085197	4081865.0
72.164001	1568978.0
94.888199	268778.6875
97.069801	489940.0
97.075798	7266211.0
104.601196	256612.59375
114.102303	22888520.0
119.876099	282583.90625
131.128998	11732060.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123239
PEPMASS=131.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=agmatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123239
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123239
SCANS=6240
54.8592	352181.8125
55.028999	3688914.0
55.0541	3118133.0
59.514801	357419.5
60.055401	38922020.0
67.436996	410126.1875
72.080498	135672992.0
73.491096	396205.5
79.188499	343420.1875
97.075798	7106276.0
114.102402	25410220.0
131.128998	13301140.0
164.388	376984.8125
182.608902	466562.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123240
PEPMASS=131.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=agmatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123240
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123240
SCANS=6241
50.8456	375671.8125
55.028999	3569301.0
55.0541	2897600.0
58.595402	397340.1875
60.055401	41586992.0
60.1189	594205.3125
71.9953	463355.5
71.999603	1601036.0
72.080498	137288992.0
72.158401	636979.375
72.1642	1475895.0
79.275002	441443.40625
97.075699	7225309.0
114.102303	27193680.0
131.128906	13929980.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123242
PEPMASS=131.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=agmatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123242
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123242
SCANS=6242
53.952702	399926.1875
54.066002	465436.40625
55.0289	2949626.0
55.054001	2713219.0
57.305302	518951.8125
59.7421	430305.8125
59.994301	482003.09375
60.055302	31358320.0
60.118198	377016.90625
60.333	406745.59375
71.995598	532856.625
72.000099	1482401.0
72.080399	105682000.0
72.158302	787075.1875
72.163498	1223886.0
75.4645	450761.8125
81.968903	412691.40625
97.0756	6272394.0
97.081802	589048.125
114.102203	21809010.0
117.812103	422845.5
131.128906	9818045.0
167.460907	452206.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123243
PEPMASS=131.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=agmatine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123243
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123243
SCANS=6243
55.028999	1992550.0
55.0541	1689540.0
60.055401	23972460.0
66.9944	338476.5
67.918404	320781.90625
71.999496	1055845.0
72.080498	80045968.0
72.164001	699908.125
79.434799	345756.3125
80.951698	300376.8125
97.075798	4160827.0
114.102303	14656100.0
123.064598	306337.90625
131.128998	7862899.0
160.068207	338339.3125
171.811493	344693.09375
182.657898	334614.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123245
PEPMASS=131.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=agmatine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123245
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123245
SCANS=6244
50.546902	41242.949219
60.055302	27257350.0
60.058899	898495.125
62.2677	35921.789062
65.274597	36143.910156
66.511803	34463.480469
72.080399	19459460.0
76.263496	38622.300781
89.107002	203833.296875
97.075699	231531.59375
100.171097	36330.480469
107.453201	32477.720703
113.763397	59304.050781
113.771103	45228.628906
114.102203	50022380.0
114.442299	43594.171875
120.543503	35354.519531
131.128998	87701.578125
141.647797	45569.070312
158.075607	36561.210938
200.205307	35207.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123247
PEPMASS=131.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=agmatine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123247
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123247
SCANS=6245
50.081799	261895.296875
54.936298	244820.203125
59.993801	491983.59375
60.055401	52279592.0
60.060799	1486547.0
60.1185	426649.1875
61.4743	260436.796875
63.712101	276078.3125
67.754898	254910.09375
71.999802	382678.1875
72.080498	33544490.0
89.107101	485762.1875
113.941597	762321.375
114.102303	94726416.0
114.259903	366205.3125
114.2677	549346.125
178.666	288056.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123249
PEPMASS=131.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=agmatine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123249
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123249
SCANS=6246
59.994598	775315.625
60.055401	39164780.0
60.117802	555553.875
65.299797	448105.5
72.080498	26294110.0
89.107101	645222.8125
99.392403	401693.5
113.943703	1004006.0
114.102303	69372120.0
114.265602	805660.375
127.775299	361485.8125
134.746704	365899.1875
148.987396	415957.1875
196.751099	389550.6875
205.173004	483259.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123250
PEPMASS=131.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=agmatine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123250
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123250
SCANS=6247
59.5863	316243.5
59.992802	311504.8125
60.055401	18615220.0
60.623699	276977.8125
72.080498	12107330.0
77.745796	309230.1875
114.102303	33023390.0
131.081894	289989.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123252
PEPMASS=131.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=agmatine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123252
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123252
SCANS=6248
59.995098	195821.40625
60.055401	8775203.0
60.117401	160095.90625
64.182899	127364.296875
68.983101	140802.40625
72.080498	5634748.0
73.5895	145154.5
112.866096	147260.90625
113.943901	323600.5
114.102303	15871950.0
114.2649	258556.0
124.343102	136557.90625
182.554092	134494.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123254
PEPMASS=173.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Desmeninol - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(C(=O)O)O
INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123254
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123254
SCANS=6249
64.032997	8530.360352
99.963303	8997.679688
116.966103	21120.300781
117.974503	7807.970215
130.981598	22046.0
144.997192	33136.890625
151.966995	8154.069824
159.013	36753.878906
173.024307	414781.90625
202.901199	9640.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123256
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123256
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123256
SCANS=6250
55.054199	191257.296875
56.046101	726227.125
56.0494	20881260.0
56.052898	4201909.0
56.054699	853447.875
58.028702	52758.71875
58.064999	243737.296875
67.041603	42835.039062
68.0494	61048.328125
69.033798	15181.320312
69.057503	32382.060547
70.060303	60892.890625
70.065002	1545311.0
70.069901	226961.40625
70.072197	65651.070312
71.049004	101157.796875
72.044296	132468.703125
72.080704	1049265.0
72.0858	150270.90625
73.0522	69950.796875
74.054802	426749.09375
74.059998	12222960.0
74.065201	1736882.0
74.067703	482590.09375
80.049797	25958.560547
80.054199	12772.910156
82.065102	235553.59375
82.071098	28894.099609
85.052101	20149.710938
86.060097	76187.632812
87.068001	26981.429688
88.039703	15116.55957
88.075699	1719726.0
88.082397	188455.0
88.085602	64430.710938
100.067497	166039.703125
100.075699	5339819.0
100.0839	526764.1875
100.087601	200675.59375
101.048103	17237.480469
102.055	1038614.0
102.063499	91808.65625
103.063698	14089.629883
117.713303	29770.589844
118.086304	54792100.0
118.096703	4160407.0
118.101303	1866013.0
118.262901	13481.980469
118.462502	19135.5
120.065598	127373.398438
128.070694	444393.59375
128.082397	35497.320312
146.081299	4423040.0
146.095795	242860.203125
146.1017	150881.703125
164.091995	20373800.0
164.108994	999749.0
164.115997	681790.8125
173.496506	28101.550781
202.076706	348.730011
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123257
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123257
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123257
SCANS=6251
55.054298	1146918.0
56.045898	3742335.0
56.049301	106494600.0
56.052799	20379740.0
56.054501	3804014.0
58.065102	1062682.0
70.064796	7330895.0
72.080498	4521883.0
72.085403	902725.8125
74.054398	1893786.0
74.059799	59644060.0
74.065002	8051245.0
74.067497	2116939.0
81.431198	652010.875
82.0653	1575603.0
88.075401	9417128.0
100.075401	27015250.0
100.083504	2866661.0
102.054604	7747355.0
110.638702	696053.1875
118.085999	383318688.0
118.096497	27804380.0
118.100899	12971110.0
120.065697	666580.3125
128.070496	2936103.0
146.080994	40823860.0
146.095306	1971165.0
149.240601	671931.875
164.091705	192747296.0
164.108398	8782990.0
164.115494	6157925.0
173.477798	1598740.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123259
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123259
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123259
SCANS=6252
55.054298	2885089.0
56.046101	5500348.0
56.049301	136453504.0
56.052799	29655680.0
56.0546	5286716.0
70.050301	1771064.0
70.064796	8253101.0
70.069603	3398318.0
72.080597	5441791.0
74.059799	79588080.0
74.065102	11531380.0
79.078102	1609730.0
82.065201	2281414.0
88.0755	9916450.0
100.075401	44512160.0
100.083603	5050978.0
102.054703	10464740.0
118.085999	498658400.0
118.096603	39125688.0
118.100998	16525230.0
128.070908	2590655.0
142.850098	1757125.0
146.0811	42686920.0
146.095093	1966032.0
164.091705	224737792.0
164.108398	10502710.0
164.115799	8558109.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123261
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123261
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123261
SCANS=6253
56.049301	96223712.0
56.052799	18234040.0
56.0546	3755242.0
67.793701	1526794.0
70.064903	6096699.0
72.080704	4250602.0
72.084999	1880851.0
74.059799	54045020.0
74.065102	7741658.0
88.075401	5873200.0
100.075401	29386470.0
100.083603	3475360.0
102.054604	6444002.0
118.085999	337024896.0
118.096603	24565010.0
118.100899	10571320.0
128.071106	2898525.0
141.206802	1809620.0
146.0811	30447290.0
164.091797	152954896.0
164.108795	7029383.0
173.493195	1959025.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123262
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123262
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123262
SCANS=6254
56.049301	40095940.0
56.052799	8140041.0
62.818298	1152793.0
70.065102	3247531.0
72.0811	1478793.0
74.059799	29302120.0
74.065102	3962339.0
88.075401	4388935.0
100.075401	13288260.0
102.055199	2507211.0
118.085999	165251104.0
118.096603	11817940.0
118.1008	5763804.0
146.080994	15603350.0
164.091797	72612016.0
164.1082	3309975.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123264
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123264
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123264
SCANS=6255
56.049801	1121782.0
74.060204	1753592.0
74.389397	909616.1875
97.289101	1162208.0
100.075302	5001369.0
102.054703	2990931.0
102.061501	958091.375
113.295502	1038988.0
118.085999	735988480.0
118.096497	46502088.0
118.1007	24068920.0
128.070694	2808966.0
131.672897	1151521.0
136.630005	1052753.0
139.255997	1027194.0
146.080994	106969504.0
146.095398	4360550.0
146.101303	3652770.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123266
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123266
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123266
SCANS=6256
50.681999	1751993.0
51.534	1735777.0
63.462799	1817476.0
71.159599	2383367.0
81.645203	1835289.0
86.251801	1791439.0
97.1129	1718058.0
102.054901	2320317.0
108.952904	1799469.0
118.085999	299941600.0
118.096497	20399380.0
118.1008	10123270.0
120.170303	1799512.0
146.080994	45735400.0
146.094803	2020943.0
154.417297	1805626.0
173.479294	2706496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123268
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123268
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123268
SCANS=6257
100.075798	841941.6875
116.229202	535112.0
118.085899	101632896.0
118.096497	6414281.0
118.1007	3297188.0
118.315002	628366.8125
131.610001	571289.875
135.792892	624105.875
144.143204	557700.875
146.080994	14797200.0
146.095093	665231.125
175.757599	511355.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123270
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123270
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123270
SCANS=6258
56.0495	20861200.0
70.065002	1402909.0
72.080704	918713.3125
74.030701	184802.09375
74.059998	11344140.0
82.065201	198837.203125
88.075699	1639025.0
100.0756	4829561.0
101.106598	161293.296875
102.055	1104249.0
118.086197	52180432.0
127.191101	155701.796875
128.070908	382410.3125
129.510498	171868.703125
146.081207	3690608.0
164.091904	8430293.0
173.500595	191692.203125
203.436401	183797.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123271
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123271
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123271
SCANS=6259
55.054001	272817.3125
56.049198	18905280.0
70.064697	1060728.0
72.080299	815758.625
74.059601	10992670.0
88.075302	1605855.0
100.075302	4979533.0
102.054604	895260.8125
118.0858	51654180.0
122.177902	193344.90625
128.070297	514874.5
146.080795	3349934.0
164.091507	8945336.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123273
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123273
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123273
SCANS=6260
55.0541	259725.796875
56.049198	17492590.0
58.064899	203449.203125
70.064697	1037400.0
72.080399	932549.375
74.0597	9765193.0
88.075302	1255793.0
100.068199	236769.0
100.075302	4472269.0
102.054604	837713.5
117.915398	198220.296875
118.085899	46695060.0
124.9935	153918.90625
128.071106	166255.796875
146.080795	2930400.0
164.091599	7846082.0
164.107498	386598.90625
195.786407	177223.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123275
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123275
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123275
SCANS=6261
55.054001	254336.09375
56.049198	18471080.0
70.064796	970606.5
72.080399	890608.625
74.0597	9423725.0
82.064903	220899.5
88.075401	1205633.0
100.068298	235841.296875
100.075302	4673917.0
102.054604	940249.625
118.085899	47798260.0
128.070404	445161.3125
146.080795	3376805.0
164.091599	8219317.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123276
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123276
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123276
SCANS=6262
56.0494	16310360.0
64.543701	175848.796875
70.064903	1023591.0
72.080597	824304.125
74.059799	8243479.0
88.075401	1156682.0
93.449097	178695.703125
100.075401	4110177.0
102.054901	908655.125
118.085999	43666288.0
128.070206	302141.5
146.080902	2915612.0
164.091599	8322689.0
167.867706	182689.796875
173.496994	194559.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123278
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123278
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123278
SCANS=6263
52.387901	3516.719971
59.435001	3944.800049
74.059998	7487.189941
100.075203	10576.5
102.054901	6467.100098
117.904602	10361.160156
117.917702	13853.910156
118.085899	2336790.0
118.246498	4383.220215
118.260902	23119.380859
128.070206	8677.200195
146.080795	304142.59375
159.739899	3485.98999
168.686005	3348.449951
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123280
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123280
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123280
SCANS=6264
74.059799	9140.480469
74.208	3562.879883
88.0755	4618.990234
100.0755	12072.759766
102.054703	8519.530273
117.911102	8941.910156
117.9198	36011.800781
117.93	6273.870117
118.085999	1882649.0
118.247101	17669.429688
118.257599	24893.730469
118.264297	3336.209961
128.070496	5684.75
146.080994	244276.203125
184.578293	4438.399902
205.733795	3903.77002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123282
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123282
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123282
SCANS=6265
74.059998	8474.349609
100.075401	10388.230469
102.054802	8685.919922
117.914902	8242.019531
117.922302	9614.580078
117.930298	7738.700195
117.939102	5230.240234
118.085899	1683238.0
118.237503	7082.879883
118.246399	8098.060059
118.253799	8458.099609
118.2612	7783.040039
128.071106	4823.169922
146.080902	211076.90625
173.513901	5947.439941
205.608002	4300.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123283
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123283
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123283
SCANS=6266
51.711102	3424.429932
71.034698	3369.159912
100.075302	8638.400391
101.2062	4293.390137
102.055	4085.01001
109.886597	3404.25
117.916	7203.0
117.923798	8998.200195
117.932701	6084.180176
117.944199	4332.189941
118.085899	1206563.0
118.244499	6730.799805
118.252502	8204.290039
120.360298	4015.47998
130.096405	3707.139893
146.080902	145539.296875
161.006699	3658.540039
172.853897	3967.949951
191.6008	3382.070068
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123285
PEPMASS=164.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Bicine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123285
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123285
SCANS=6267
51.4053	3532.100098
62.901402	3254.48999
76.680801	3877.26001
85.614799	3296.399902
100.075104	3896.800049
109.1912	3321.620117
118.085999	931238.1875
125.878601	3745.699951
146.0811	108823.398438
165.321899	3853.320068
180.497894	3922.689941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123287
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=7-Methylguanosine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[n+]1cn(c2c1c(=O)[nH]c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123287
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123287
SCANS=6268
54.717201	555424.125
55.017899	834767.875
57.0336	1034728.0
82.014603	540486.0
82.3825	640920.625
96.055801	1003578.0
100.072998	603119.125
107.023598	2079708.0
121.050697	902585.0
123.066002	1716601.0
124.050201	23026690.0
124.061401	1500194.0
142.060898	13698920.0
148.061798	757749.375
149.045593	23908220.0
149.059799	1309391.0
150.029907	691319.125
151.228607	618145.375
166.072098	584051392.0
166.089096	27486690.0
166.096405	18010370.0
167.056198	85734848.0
167.073807	4519069.0
298.115601	2529394.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123288
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=7-Methylguanosine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[n+]1cn(c2c1c(=O)[nH]c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123288
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123288
SCANS=6269
55.6124	645703.5
65.937302	864454.3125
96.055901	1556786.0
107.023499	2063119.0
123.066299	2381758.0
123.075798	719370.3125
124.050201	29479660.0
142.060898	15289270.0
148.061996	1645439.0
149.045593	29947840.0
149.059998	1510048.0
166.072205	701946176.0
166.089096	32575450.0
166.096497	21584980.0
167.056198	93530112.0
167.074005	5606042.0
298.11499	3944306.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123290
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=7-Methylguanosine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[n+]1cn(c2c1c(=O)[nH]c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123290
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123290
SCANS=6270
55.8367	913810.125
71.499001	1130138.0
74.177101	896663.3125
74.472603	914817.5
87.525002	1039203.0
107.023697	2048489.0
123.067001	1325024.0
124.050201	23610970.0
142.060898	12873650.0
148.061493	1127981.0
149.045593	24025120.0
166.072205	670288768.0
166.089203	31152250.0
166.096405	20731780.0
167.056198	80601744.0
167.074203	4349551.0
167.079803	1267512.0
210.016495	897424.3125
287.124603	1225242.0
298.11499	3038451.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123292
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=7-Methylguanosine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[n+]1cn(c2c1c(=O)[nH]c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123292
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123292
SCANS=6271
55.0177	886332.8125
79.305702	684434.625
88.818703	709317.625
91.155098	802087.6875
97.216797	717881.5
107.024101	1259013.0
124.050301	10747290.0
137.251099	752507.3125
142.060898	6329421.0
142.808502	753650.1875
149.0457	10050270.0
166.072296	350650112.0
166.089294	15880410.0
166.096695	11297860.0
167.056396	40620800.0
167.074203	2034600.0
195.154297	737877.6875
212.089706	793171.125
298.116699	1859490.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123294
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=7-Methylguanosine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[n+]1cn(c2c1c(=O)[nH]c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123294
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123294
SCANS=6272
63.3269	484891.5
66.067703	391134.0
71.819801	344751.3125
80.663399	331786.3125
84.350601	400729.6875
90.166298	400565.3125
107.023903	457372.5
118.8657	381729.40625
124.050201	7648392.0
141.801605	375474.3125
142.060806	3631638.0
148.061905	592902.125
149.045593	6523010.0
166.072205	154037104.0
166.089203	7203983.0
166.096497	4859079.0
167.056198	21736900.0
167.073898	1244848.0
173.475998	816537.6875
184.734497	381387.40625
247.671204	383194.0
254.774506	514477.40625
298.115387	951772.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123295
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=7-Methylguanosine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[n+]1cn(c2c1c(=O)[nH]c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123295
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123295
SCANS=6273
55.017601	419031.09375
55.0289	299397.3125
57.033199	700475.3125
61.092499	244318.0
63.881001	277845.90625
69.032898	457387.40625
69.044502	334384.5
71.012497	302750.40625
79.028801	469435.3125
85.028198	289496.59375
90.692596	265640.0
94.039101	273881.3125
96.054802	468392.90625
96.943604	261993.09375
106.9254	273347.59375
107.023598	739071.375
121.050697	324683.0
123.066002	891290.625
124.050102	11706640.0
125.764603	262628.8125
142.060501	4641227.0
148.061905	350139.5
149.045395	16854730.0
153.473999	252969.90625
165.477402	401673.8125
165.491394	267581.8125
165.768799	378816.8125
165.788696	1002589.0
166.072006	196366400.0
166.367203	878873.375
166.656006	315624.90625
166.670395	303312.3125
167.055893	22548500.0
192.352203	239687.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123297
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=7-Methylguanosine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[n+]1cn(c2c1c(=O)[nH]c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123297
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123297
SCANS=6274
55.017899	520737.40625
56.551201	375808.59375
57.033298	554052.3125
59.058498	335753.90625
69.033302	483063.0
75.8955	374828.5
96.055099	428980.3125
107.023499	832737.8125
109.780403	393606.3125
123.0662	495667.90625
124.0504	12742650.0
142.060898	5249048.0
148.061707	465264.1875
149.045807	17848380.0
163.080704	451359.5
165.789093	1963954.0
166.072296	281533888.0
166.365204	1283623.0
167.056305	27299920.0
207.179703	402690.90625
237.549194	398743.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123299
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=7-Methylguanosine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[n+]1cn(c2c1c(=O)[nH]c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123299
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123299
SCANS=6275
57.033199	918309.0
64.8218	514427.1875
69.032799	599470.875
96.055397	592908.6875
97.940498	464059.5
107.023399	1044084.0
112.545998	622892.125
121.434196	604683.375
123.065399	624209.5
124.050201	14351580.0
142.060806	6618930.0
148.0616	821516.5
149.045593	20819700.0
165.788498	1393775.0
166.072205	272999008.0
166.346405	811417.5
166.364899	1305268.0
166.670303	511963.59375
167.056107	29625380.0
198.081406	483818.40625
215.244797	513806.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123301
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=7-Methylguanosine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[n+]1cn(c2c1c(=O)[nH]c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123301
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123301
SCANS=6276
53.9627	338974.09375
55.017601	463744.40625
57.033199	523131.90625
67.028603	332717.3125
69.0327	385156.3125
69.8134	258458.59375
72.0466	284502.8125
76.641296	294100.1875
76.924103	302729.1875
77.802299	293878.09375
82.6623	267950.59375
85.028397	333632.3125
92.680298	323508.0
96.055	406977.6875
107.023499	964164.375
116.151802	324630.6875
123.065804	806963.8125
124.050102	11220050.0
138.144104	312381.8125
142.060593	4254771.0
148.061996	352018.0
149.045395	14720020.0
151.049103	342974.40625
165.477005	330349.3125
165.788696	538848.8125
165.803207	483347.3125
166.072006	183961696.0
166.317795	363594.8125
166.349106	467997.59375
166.669495	318328.8125
167.055893	21733830.0
173.067307	357401.90625
199.935806	289199.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123302
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=7-Methylguanosine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[n+]1cn(c2c1c(=O)[nH]c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123302
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123302
SCANS=6277
52.024601	534000.625
68.447304	525692.375
96.055702	520228.6875
107.023697	890167.375
121.272797	525674.1875
124.050301	10020240.0
142.060898	4404159.0
149.045593	13244460.0
165.791	1203371.0
166.072296	156204192.0
166.347504	711012.875
166.361496	1199971.0
167.056198	20244630.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123304
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123304
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123304
SCANS=6278
50.053699	197322.40625
53.038399	1020354.0
60.107899	201101.703125
81.033203	19181160.0
81.039299	2357896.0
81.042099	576895.3125
114.074898	194411.703125
118.529602	187806.203125
119.035103	937718.625
136.0616	129187800.0
136.074402	8196232.0
136.080002	3999160.0
137.0457	1936934.0
137.064896	862803.875
197.194794	223842.0
332.076202	3502051.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123306
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123306
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123306
SCANS=6279
53.038399	1107459.0
66.303802	185948.296875
81.033203	17858510.0
81.039299	2168609.0
81.849899	183064.703125
118.9533	161233.09375
119.035103	791825.375
119.0438	211631.796875
128.368393	207292.40625
136.0616	127940704.0
136.074295	7714034.0
136.079895	4094237.0
137.0457	1665313.0
137.064896	742339.8125
137.716995	192720.59375
149.8638	192239.796875
332.075989	4172361.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123308
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123308
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123308
SCANS=6280
53.038399	1070314.0
58.398499	134369.703125
81.033203	17574600.0
81.0392	2007056.0
81.042099	739521.375
104.7005	151630.796875
119.035004	817916.0
136.0616	134974896.0
136.074203	7995232.0
136.079803	4536898.0
137.045593	1884139.0
137.0578	292807.8125
137.066193	321066.6875
173.475906	309721.8125
218.787201	155972.703125
272.359985	176464.90625
332.076111	4836119.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123310
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123310
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123310
SCANS=6281
53.038399	916690.125
57.665401	210944.90625
70.003197	217454.90625
81.033203	16913230.0
81.0392	1926352.0
119.035004	978781.625
136.0616	133520304.0
136.074295	8019289.0
136.079895	4356585.0
137.045593	1653044.0
137.065506	396556.40625
139.519806	233027.296875
165.850204	270707.1875
173.500702	429070.90625
174.829193	224833.09375
261.74881	245494.5
332.040588	290255.8125
332.076202	4560556.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123312
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123312
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123312
SCANS=6282
51.271702	170812.0
53.038399	1061412.0
53.041401	432026.59375
54.952202	190040.5
59.170399	188621.40625
81.033203	17231730.0
81.0392	1980175.0
81.041901	643126.8125
88.519203	188350.40625
92.5737	187197.5
92.945999	176062.09375
95.155197	189615.09375
96.291	160023.296875
99.090698	168596.703125
102.476898	191594.0
119.034798	832931.3125
124.6922	172228.0
136.061493	112008600.0
136.074203	6465336.0
136.079697	3673158.0
137.045502	1554773.0
137.064606	578320.3125
173.496796	632944.3125
332.075897	2899488.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123314
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123314
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123314
SCANS=6283
90.007301	68225.578125
91.167397	78821.78125
117.958397	93885.46875
119.0355	190709.09375
123.826698	98401.578125
136.061493	69528608.0
136.074493	5390554.0
136.080093	2290457.0
137.045898	212844.09375
137.056595	165027.59375
137.064697	510261.1875
167.7892	99540.703125
206.872299	106397.601562
211.603897	116262.796875
314.065491	248145.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123316
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123316
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123316
SCANS=6284
116.2313	107179.203125
119.035004	424441.8125
136.061493	91516760.0
136.0746	7102394.0
136.080093	3022114.0
137.045807	529675.3125
137.064804	864615.875
142.766098	172442.296875
170.006805	140351.09375
176.630096	166630.40625
337.5159	158891.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123317
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123317
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123317
SCANS=6285
89.3414	98834.398438
101.824303	111244.601562
112.804199	121348.101562
113.778	142235.703125
119.035301	243658.796875
135.067596	163722.703125
136.061493	92070960.0
136.0746	7180481.0
136.080093	3202692.0
137.046402	414293.5
137.065506	461530.6875
137.075302	216719.796875
139.047302	153832.296875
173.477707	611662.8125
189.184006	179971.796875
238.541901	198822.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123319
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123319
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123319
SCANS=6286
87.7509	107040.601562
106.407501	148211.703125
108.761597	147371.90625
116.392899	191510.59375
116.958	168976.5
119.0354	314137.1875
125.715202	158026.0
131.666107	200868.296875
131.730301	182652.296875
133.074799	199974.40625
136.061493	66666760.0
136.074493	5054145.0
136.080002	2329234.0
137.046295	334441.09375
137.065994	417337.40625
138.881607	177970.203125
153.295395	190611.09375
159.252396	198006.0
185.370102	228618.703125
196.233093	203715.796875
206.602493	201618.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123321
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123321
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123321
SCANS=6287
90.469902	60945.75
97.354698	81937.429688
107.362602	95462.242188
109.777603	101769.796875
119.0355	162951.59375
128.520706	143058.703125
131.890396	118456.0
136.061493	33635432.0
136.0746	2624176.0
136.080093	1050886.0
137.045593	239643.90625
137.065598	357072.90625
144.7771	112331.0
173.497101	498147.6875
179.6297	144725.5
196.998001	148064.703125
202.111893	154711.09375
224.700394	129469.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123323
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123323
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123323
SCANS=6288
51.391201	7605.759766
52.988201	10606.669922
53.0383	393728.3125
53.090099	12152.370117
59.542599	8547.419922
62.668499	8834.009766
66.0214	9273.040039
80.830498	10237.490234
80.834602	9593.889648
80.928596	10083.400391
80.932999	17835.240234
80.938599	131479.90625
80.9459	12441.80957
81.033096	5706592.0
81.124397	30204.019531
81.130997	135071.296875
81.237198	11337.0
84.081001	10810.799805
94.039597	72707.046875
109.050697	30822.869141
112.050301	12955.580078
119.034798	387156.0
135.053299	11897.599609
135.618698	42114.789062
135.632507	36277.191406
135.647003	9351.599609
135.822205	12122.150391
135.834396	52047.359375
135.843307	87896.09375
135.855698	492916.09375
135.869995	50692.0
135.891602	11899.360352
135.920593	18138.560547
136.061295	28769010.0
136.197098	17995.150391
136.248199	17640.060547
136.260193	108120.703125
136.274307	477362.5
136.319504	13610.80957
136.492996	37790.171875
136.506195	48387.378906
137.033707	17571.730469
137.045303	284072.1875
137.057007	11176.620117
137.064499	59805.191406
202.077194	874.609985
332.075012	21757.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123325
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123325
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123325
SCANS=6289
51.022999	12089.889648
53.0387	359308.40625
55.7677	7458.509766
67.029404	11360.990234
80.933197	17680.869141
80.939201	122872.398438
81.033699	5426224.0
81.125099	37664.851562
81.1315	97042.046875
82.036598	13213.129883
94.040199	75894.882812
109.051102	22792.369141
112.050903	10133.179688
119.035698	357910.0
135.621094	45147.171875
135.634003	14147.040039
135.647293	10738.580078
135.795197	11735.150391
135.816406	17007.019531
135.843704	79625.53125
135.856705	486005.3125
135.869202	24991.660156
135.898193	17126.380859
135.910095	26136.689453
135.939194	22801.699219
136.062302	28137670.0
136.190598	16187.290039
136.208206	24802.769531
136.220306	15118.370117
136.261093	148985.203125
136.275299	381736.0
136.302994	10396.629883
136.492798	19914.630859
136.505798	32300.630859
137.046204	259650.203125
137.065399	58377.199219
202.078598	764.030029
243.852707	12299.209961
332.077606	21442.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123326
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123326
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123326
SCANS=6290
53.0382	342996.0
62.090801	8428.089844
62.291199	9070.209961
67.029198	10518.379883
80.8311	9370.719727
80.8358	9155.860352
80.931999	15264.69043
80.938202	96181.132812
81.032898	5133221.0
81.124298	16825.679688
81.131302	91244.507812
81.135803	8430.900391
81.236198	10217.429688
82.036201	13353.830078
84.080498	13338.290039
92.023499	14784.320312
94.039398	68986.703125
109.050201	30268.080078
119.034698	355918.3125
135.053101	16600.859375
135.6194	41444.601562
135.632996	24425.150391
135.832794	19724.580078
135.841705	60797.339844
135.854797	344696.3125
135.905106	17834.960938
135.925095	10929.540039
136.061096	26003170.0
136.223007	11991.860352
136.258896	61795.019531
136.275101	340638.0
136.492004	17828.699219
136.504898	50841.261719
137.045105	275439.1875
137.0569	11944.849609
137.064102	59112.109375
202.077301	768.049988
246.923996	10340.629883
332.073914	21354.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123328
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123328
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123328
SCANS=6291
53.038399	266705.0
76.632797	9141.549805
80.935997	24168.230469
81.033203	4325913.0
81.041801	110629.898438
81.1334	15639.080078
82.036301	11588.679688
94.039497	57449.78125
109.050903	17525.509766
119.035004	251285.5
120.095802	8397.429688
126.1735	9880.25
135.054001	11276.669922
135.630905	16969.029297
135.826706	20647.109375
135.850006	95432.398438
135.861099	27808.400391
135.877106	22010.119141
135.890106	16191.419922
136.061493	22706080.0
136.240295	15349.370117
136.252899	24022.070312
136.267197	25888.859375
136.280197	59588.738281
136.291901	16471.150391
136.506302	17576.300781
137.045395	213830.90625
137.057205	14937.780273
137.064804	52334.109375
332.076508	15945.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123330
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123330
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123330
SCANS=6292
53.038399	232743.09375
54.021801	8593.480469
76.894203	7382.5
80.934196	9694.799805
81.033203	4038345.0
94.039703	63959.648438
109.051003	24604.509766
119.035004	264473.59375
135.619507	16953.660156
135.631195	18186.740234
135.848404	49983.789062
136.0616	21195880.0
136.205704	9018.419922
136.267395	11125.75
136.283905	38937.289062
136.505798	17793.75
137.045593	182783.296875
137.064804	53682.339844
210.287598	10838.759766
226.6362	10866.080078
305.776001	10030.219727
332.076691	14159.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123332
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123332
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123332
SCANS=6293
119.034897	114467.796875
122.539803	8661.580078
135.053497	9864.05957
135.630493	24357.609375
135.813293	8084.430176
135.839203	13162.450195
135.850296	9962.700195
136.061401	24113970.0
136.287399	10181.730469
136.300797	9708.330078
136.494705	18337.970703
136.506897	18463.720703
137.045303	78939.226562
137.064407	41743.699219
182.962296	16548.789062
187.108505	9646.080078
216.088104	21741.960938
286.177185	17985.990234
294.359192	8576.30957
310.692902	8593.339844
314.065186	58486.210938
333.078796	71322.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123334
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123334
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123334
SCANS=6294
119.034897	95432.109375
135.053497	10072.379883
135.620407	12786.240234
135.631699	13322.799805
136.061401	24599300.0
136.494293	9810.599609
136.505493	17080.990234
137.045105	78838.523438
137.064301	47182.179688
173.517899	8946.679688
183.0233	18649.480469
186.6577	8353.889648
216.087402	16596.259766
286.174103	16318.889648
314.064697	48546.679688
333.078613	78674.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123336
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123336
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123336
SCANS=6295
109.047997	4498.77002
119.035004	87143.5
135.054199	10866.269531
135.630798	21199.949219
135.647797	7131.569824
135.795197	7891.959961
135.835205	24032.460938
135.855606	391609.90625
135.8974	22869.640625
135.938202	17281.849609
136.061493	20171460.0
136.180695	17824.720703
136.220398	7991.180176
136.231903	15603.269531
136.249496	9247.469727
136.261398	89553.953125
136.274704	321270.0
136.285706	35040.519531
136.494995	22420.669922
136.507004	14004.669922
137.045395	65412.800781
137.064499	51857.75
138.227905	8396.650391
183.084396	9403.660156
209.739197	9590.320312
216.497604	8409.05957
226.2659	8107.049805
265.054504	9850.200195
286.176697	22587.490234
314.065094	35462.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123337
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123337
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123337
SCANS=6296
95.580902	5255.490234
119.034897	64234.0
135.628296	7149.700195
135.822495	11703.490234
135.836197	14734.320312
135.855194	265368.40625
135.880096	17213.519531
135.8965	12310.799805
136.061493	14442370.0
136.209198	6714.080078
136.223007	6151.060059
136.237198	23440.279297
136.248306	24490.300781
136.262207	55321.640625
136.275101	223796.0
136.295807	11303.120117
136.497406	7804.950195
137.045395	48186.171875
137.064606	30064.179688
184.468307	7074.680176
187.1091	10420.790039
202.060104	203.600006
252.699493	7661.569824
286.176086	16678.070312
314.064301	22340.029297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123339
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5'-Deoxyadenosine - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123339
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123339
SCANS=6297
104.797997	5573.859863
119.035103	47658.398438
135.621307	14315.150391
135.631699	13221.629883
136.061493	11725320.0
136.261505	7839.629883
136.494293	9077.049805
136.504395	15399.589844
137.045395	45990.058594
137.064301	27548.419922
141.328995	6035.779785
153.426102	7621.609863
172.095901	6804.310059
180.798798	8362.179688
186.967697	7720.359863
187.1082	11837.389648
278.034393	9993.910156
286.174896	22420.060547
314.065186	18984.169922
314.174011	9418.55957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123341
PEPMASS=613.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123341
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123341
SCANS=6298
57.033401	300284.3125
69.033096	778551.625
71.048798	4305251.0
71.053802	626937.3125
83.048798	315931.0
85.028	5577033.0
85.8162	175709.203125
91.054199	207830.59375
94.040901	798979.375
111.044197	362528.0
122.035896	2042803.0
127.038597	7243649.0
129.054398	2220461.0
137.059402	80369856.0
137.072495	4308249.0
137.077698	2722857.0
138.062698	755728.3125
139.038605	1215117.0
147.065002	737645.8125
151.038605	1250170.0
151.075104	1436730.0
153.019104	221649.0
161.059906	1152527.0
163.039307	262065.40625
169.049606	537201.875
173.476807	1367258.0
177.090805	653828.375
179.070099	26911580.0
179.089401	1111024.0
180.074402	281511.09375
181.049606	371515.3125
186.150497	186168.59375
191.070099	1759411.0
193.0495	794415.6875
206.235794	201482.40625
215.069702	212152.90625
219.065399	2218969.0
237.076508	592957.0
255.088699	361395.90625
273.098999	221567.5
287.091492	2610557.0
289.107391	1026499.0
299.424011	178066.90625
305.102386	22606080.0
306.106598	225388.90625
311.093597	360709.40625
329.102203	1800170.0
347.113312	2371144.0
371.113892	1339610.0
379.118896	364515.8125
397.128113	2023592.0
415.139587	1389052.0
433.098297	181573.59375
433.150513	2156757.0
451.160309	1220694.0
454.579193	184814.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123343
PEPMASS=613.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123343
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123343
SCANS=6299
55.017899	246790.40625
56.0392	226699.203125
57.033401	679882.125
57.036301	263874.59375
69.033096	790954.8125
71.048897	4844414.0
71.053596	723650.3125
73.028297	281365.09375
76.3041	289585.5
79.054199	271169.09375
85.028099	6789980.0
91.0541	361389.90625
94.041	991492.625
109.028702	406946.90625
111.007797	388654.59375
111.044197	338319.1875
122.036003	2685677.0
127.038696	9209398.0
129.054398	3022143.0
137.059494	96286840.0
137.072601	4822513.0
137.077805	3427369.0
138.062698	872886.8125
139.038803	1121863.0
147.065094	649909.625
151.038605	1214563.0
151.075195	1670430.0
153.019104	383667.09375
161.059799	1147099.0
163.039398	291230.90625
169.049698	734666.625
173.497498	1733521.0
177.090805	487242.8125
179.070206	32285670.0
179.089493	1243705.0
180.074493	368965.3125
181.049805	508156.5
191.070099	2096447.0
193.049805	943030.125
214.257904	244302.5
219.065201	2643895.0
237.076004	678163.375
255.088104	569742.8125
273.098694	394341.0
287.062897	250104.40625
287.09201	4116753.0
289.107208	1152470.0
305.1026	29751390.0
306.10849	585954.125
311.092804	400649.40625
329.102692	1877094.0
347.113312	3155042.0
371.113312	2126512.0
379.11969	432137.8125
397.128906	3299151.0
415.139008	1505651.0
433.150208	2762766.0
449.147491	301201.09375
451.161987	1612451.0
467.157715	541449.625
537.848572	323112.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123345
PEPMASS=613.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123345
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123345
SCANS=6300
56.455399	205435.59375
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78.755699	235603.0
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191.070007	1993950.0
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219.065201	1965408.0
226.958694	256891.09375
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287.091797	2747493.0
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311.094086	342478.5
329.103394	1432230.0
338.789398	235746.90625
347.113312	2264274.0
371.112915	1304555.0
397.128906	1952852.0
415.139496	1229307.0
433.150085	1918388.0
451.161285	981257.125
586.164124	229387.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123347
PEPMASS=613.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123347
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123347
SCANS=6301
57.033501	523722.40625
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74.118698	199973.0
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181.0504	368522.1875
191.070602	1549379.0
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255.088699	369831.0
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433.150787	2170745.0
451.162109	962458.5
467.162689	292065.1875
590.994324	271845.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123349
PEPMASS=613.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
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INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123349
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123349
SCANS=6302
57.0336	326964.3125
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006123351
PEPMASS=613.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123351
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123351
SCANS=6303
173.499695	12076.05957
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006123354
PEPMASS=613.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 30.0 eV [M+H]+
PI=PI
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INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123354
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123354
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006123356
PEPMASS=613.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
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INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123356
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123356
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416.149902	340611.5
433.150696	15117580.0
434.154602	1093499.0
440.045685	305774.5
445.150513	494548.8125
449.147003	577078.625
451.161407	58426420.0
452.164612	3474169.0
457.147797	424845.1875
461.14679	418471.1875
467.093597	304769.0
467.156708	4011725.0
468.155914	336659.90625
475.160187	2635227.0
491.155914	2111591.0
493.172699	1235083.0
509.169495	573644.0
515.160522	374126.40625
529.1745	537356.8125
541.171814	1819072.0
559.182617	3432184.0
560.190125	425280.40625
577.193787	10358050.0
578.196594	807280.875
595.203918	6056727.0
604.19342	336581.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123358
PEPMASS=613.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123358
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123358
SCANS=6306
173.472107	210561.40625
174.357895	187913.0
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186.550293	193704.09375
193.050293	194548.40625
197.258698	193852.796875
219.067001	361425.40625
289.10791	353520.0
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325.130096	391122.0
329.102112	984470.875
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371.113007	1166794.0
397.128998	1060253.0
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433.150604	7512494.0
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491.156708	988903.375
493.173615	554191.625
499.16391	255684.203125
509.167603	527891.0
541.17041	729766.6875
559.183472	1755116.0
577.193787	5572330.0
595.204224	2918776.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123360
PEPMASS=613.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123360
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123360
SCANS=6307
163.299301	104338.101562
179.070496	243450.09375
188.107697	112682.601562
267.200104	156779.09375
305.102997	1389760.0
329.102386	370615.40625
347.113708	785429.1875
371.114105	272575.59375
377.187286	134023.703125
397.130005	331638.59375
415.139313	513250.3125
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475.160706	295503.5
491.158203	307967.40625
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559.183228	446536.3125
577.106628	131709.5
577.194214	1443954.0
595.203308	805177.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123362
PEPMASS=630.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123362
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123362
SCANS=6308
57.033401	279437.0
69.033302	162345.703125
71.048897	1478683.0
75.0438	79769.601562
81.033501	78575.78125
81.762299	66779.71875
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85.028198	2061155.0
94.040901	253044.90625
97.028	145969.296875
111.007896	122940.101562
122.036201	481824.09375
127.038902	3327791.0
129.054504	613465.8125
137.059494	25361020.0
138.063202	118654.898438
139.0383	124774.796875
139.582504	74165.90625
147.065506	104791.203125
151.038803	141111.703125
151.075394	426827.1875
161.059692	381487.8125
169.048294	95943.273438
177.091095	174504.90625
179.070099	5532086.0
181.048996	149561.5
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219.064606	127492.703125
222.446899	77989.78125
287.0914	353644.6875
305.101898	1377668.0
309.422607	79690.382812
410.488495	118900.5
479.253387	85479.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123364
PEPMASS=630.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123364
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123364
SCANS=6309
53.717201	79174.273438
55.091599	97652.453125
57.033199	246091.296875
68.997299	100027.703125
69.033096	112706.601562
71.048698	1193543.0
79.284203	90620.5
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85.028	2097035.0
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111.007698	100386.703125
122.036102	503337.59375
127.038696	3520084.0
129.054306	769383.125
136.624298	91205.507812
137.059402	25565660.0
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147.065308	194399.0
151.039093	122738.101562
151.075104	339816.1875
161.059906	353374.3125
173.516296	347112.6875
174.817398	82704.9375
177.091095	155321.296875
177.282593	100182.898438
179.070007	6416686.0
181.049393	175998.5
191.070496	191822.40625
198.552399	88355.117188
219.063095	100319.296875
287.092804	294048.3125
305.102692	1311333.0
410.407288	128452.796875
410.481995	133864.5
442.759186	115692.898438
595.060974	104753.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123366
PEPMASS=630.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123366
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123366
SCANS=6310
51.2472	73096.53125
53.897499	70935.84375
55.054001	85876.242188
57.033199	271179.40625
57.266102	84613.703125
69.033096	156728.296875
71.044998	91608.28125
71.048698	1408526.0
75.044098	99761.289062
79.979103	76267.398438
83.048798	166673.5
85.028099	1991157.0
89.0867	85044.84375
90.124298	86132.429688
94.0411	198749.203125
101.910103	74151.5
111.007401	150219.0
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122.035896	527022.6875
127.038597	4015371.0
129.054199	736822.5
137.059402	28391660.0
137.289703	103186.203125
139.038696	111877.101562
147.065598	117647.398438
151.038895	112552.5
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161.059998	297881.1875
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177.090698	171752.296875
179.070099	7331261.0
181.048798	122763.296875
191.069794	231769.0
193.049805	96537.25
219.064499	174071.09375
287.091309	267831.8125
289.111298	125070.398438
305.102814	1605994.0
338.298401	84145.59375
393.804596	89445.179688
407.329987	88323.046875
410.438904	147843.40625
410.498291	152967.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123368
PEPMASS=630.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123368
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123368
SCANS=6311
57.033501	220640.703125
69.033501	192746.40625
70.901901	72050.539062
71.049004	1211882.0
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111.007599	199584.796875
111.043503	103149.296875
122.036102	499294.5
127.038902	3352912.0
129.054596	727150.1875
137.059692	24485870.0
139.038498	146214.09375
147.065506	99464.1875
151.039001	137249.5
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156.003494	70115.40625
161.059799	254186.203125
169.049805	97869.390625
177.091293	153034.296875
179.070297	5265149.0
181.050095	130722.703125
191.070496	168867.0
217.244507	78521.898438
219.065506	123137.5
258.34671	82033.03125
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305.102203	1385628.0
381.845215	88908.796875
410.455811	132104.90625
410.514709	90610.75
441.911987	81083.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123370
PEPMASS=630.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123370
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123370
SCANS=6312
55.2276	69364.078125
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111.007103	158847.90625
111.044601	77432.078125
122.036003	449955.6875
127.028397	140550.0
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137.059494	21192140.0
139.038498	115223.203125
151.039093	99423.78125
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161.059692	244736.90625
177.091202	114001.898438
179.070206	4338038.0
181.049103	159939.40625
182.188507	70461.523438
191.069504	210352.09375
219.063202	111507.601562
261.622101	76577.773438
263.17749	65536.992188
287.092987	188484.296875
305.102997	988516.875
410.481415	106685.398438
410.542694	121336.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123371
PEPMASS=630.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123371
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123371
SCANS=6313
173.520004	77022.023438
179.070099	294835.90625
305.102295	3455130.0
347.112396	244747.90625
354.669312	76884.898438
415.140106	113694.0
433.150513	363370.0
451.160492	4767855.0
452.162811	82615.773438
467.156799	155859.5
601.700684	61690.871094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123373
PEPMASS=630.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123373
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123373
SCANS=6314
173.492798	76554.109375
179.070404	336501.3125
185.772705	40851.511719
289.107208	85237.460938
305.102509	4324960.0
325.127411	78422.351562
328.538513	51465.5
329.10321	134713.40625
347.113403	280416.40625
397.130798	70296.367188
415.139313	314313.1875
433.149689	1094445.0
451.160492	18281350.0
452.163696	110090.796875
467.155396	761201.625
475.160797	131253.0
491.155396	145859.5
493.17749	74278.210938
497.156097	50187.128906
509.166107	176596.40625
523.118774	46343.660156
541.161926	61661.050781
559.18457	57219.761719
577.191589	619507.375
595.20343	1304449.0
613.213806	33016900.0
614.214417	220065.203125
617.466614	52940.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123375
PEPMASS=630.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123375
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123375
SCANS=6315
171.543503	73310.976562
173.519302	190834.703125
179.070297	525739.625
181.122192	66557.703125
242.996506	94701.273438
266.624695	81857.453125
287.090698	104747.296875
305.102295	5736027.0
329.102112	121599.203125
347.112396	364340.90625
371.11441	146985.296875
397.126404	118103.898438
415.140015	300854.5
433.149689	1375572.0
451.160614	24198920.0
452.163605	205332.40625
467.155487	953134.5
475.162689	133486.0
491.158112	207930.09375
493.173889	156271.796875
509.170013	230210.59375
559.187073	163993.203125
577.192078	878769.8125
595.203125	1746608.0
613.213806	45830760.0
614.215393	324154.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123377
PEPMASS=630.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123377
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123377
SCANS=6316
173.496704	279951.8125
179.070297	447732.3125
179.508499	84999.28125
203.974396	74623.960938
289.106995	202893.59375
305.102509	5079706.0
347.112915	281058.59375
367.705414	88595.546875
415.139587	251022.90625
433.150299	1027276.0
451.160614	21231270.0
452.16449	156890.203125
467.155609	822197.1875
491.152496	211024.5
493.171387	205575.796875
509.167114	300294.40625
559.177124	92827.65625
577.191711	702802.625
595.203918	1573759.0
613.213623	39564440.0
614.215515	246336.59375
626.889893	88586.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123379
PEPMASS=630.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Neohesperidin dihydrochalcone - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123379
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123379
SCANS=6317
173.518204	228974.203125
179.070099	128737.398438
190.243103	71273.007812
190.411301	75960.34375
200.318604	71122.6875
225.771896	73814.101562
229.041306	70857.179688
305.102386	1647720.0
347.109406	82147.539062
358.751801	80083.546875
380.98291	84637.023438
421.300598	84369.453125
426.348511	95397.5
433.150696	310158.5
451.160309	6440762.0
467.1539	187835.796875
577.190308	189027.90625
595.201721	506370.90625
613.213318	12352060.0
614.213074	112541.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123381
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123381
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123381
SCANS=6318
55.054001	29441200.0
55.0574	5860878.0
55.0592	1133944.0
57.057301	1636516.0
57.060101	788321.3125
59.049	603192.3125
65.497498	861280.125
72.0755	6015479.0
72.080498	192126000.0
72.085602	28230710.0
72.087997	7255500.0
72.903397	731041.3125
97.125397	784060.375
102.0317	682784.8125
118.085999	89234064.0
118.096497	6655264.0
118.100899	3007509.0
129.102005	107509600.0
129.113998	7025028.0
129.118805	3343264.0
157.097107	3918210.0
175.107697	10534390.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123383
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123383
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123383
SCANS=6319
55.054001	25469400.0
55.0574	4597507.0
55.338902	596561.625
57.057301	1532795.0
57.948002	620487.125
64.876701	652888.6875
72.0755	6020505.0
72.080498	183219904.0
72.085602	25055630.0
72.087997	7134533.0
118.085999	85794872.0
118.096603	5999314.0
118.1008	2788361.0
129.102005	104706704.0
129.113998	6096604.0
129.118805	3494973.0
157.097198	3257898.0
175.107803	11490490.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123385
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123385
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123385
SCANS=6320
55.054001	23703240.0
55.0574	4337051.0
57.057098	2036543.0
71.523499	662790.8125
72.0756	5984025.0
72.080498	170329104.0
72.085503	23004470.0
72.087997	6250615.0
111.099701	728810.3125
118.085899	88885688.0
118.096497	6139885.0
118.1008	3025397.0
128.413803	777851.625
129.102005	110982096.0
129.113907	6856052.0
129.118698	3352246.0
136.479202	673535.5
157.097	4565003.0
173.477005	2390387.0
175.107605	10966840.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123387
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123387
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123387
SCANS=6321
51.855701	841159.6875
55.054001	29300620.0
55.0574	5462930.0
57.056999	2380155.0
69.486702	731374.125
72.0756	6620489.0
72.080498	184398096.0
72.085602	25359730.0
72.087997	6566125.0
80.477898	760615.375
82.370796	855316.6875
118.085999	96386888.0
118.096497	7166746.0
118.1008	2903069.0
129.102005	110197600.0
129.113907	6766461.0
129.118698	3172030.0
157.096802	3929232.0
166.593994	810527.1875
175.107605	13857150.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123389
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123389
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123389
SCANS=6322
55.054001	28711660.0
55.0574	5132857.0
55.059299	1162050.0
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72.0755	5727537.0
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73.852997	773670.125
74.491203	909962.5
88.726601	810007.5
102.2192	740960.625
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118.1007	2540974.0
129.102005	87128712.0
129.113907	5164935.0
129.118698	2807877.0
141.716095	705479.8125
157.097198	2788809.0
175.107803	9493471.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123391
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123391
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123391
SCANS=6323
57.5187	640727.375
58.503101	588088.875
64.508598	599712.5
67.307899	524914.5
71.355003	551158.5
72.080704	4237458.0
97.737602	525301.875
108.717598	579264.8125
111.860497	592669.8125
118.085999	30279000.0
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129.118805	8606350.0
157.097107	106433000.0
157.1129	4903944.0
157.119507	3014542.0
173.476807	1607603.0
175.173798	590501.6875
181.766098	614790.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123393
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123393
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123393
SCANS=6324
72.080704	6127088.0
106.9823	615946.625
118.085899	32348360.0
118.096497	2370949.0
129.101898	287377696.0
129.113907	15194720.0
129.118698	9743936.0
151.448898	701927.375
157.097	114587600.0
157.1129	4583358.0
157.119507	3600503.0
184.291306	642585.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123395
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123395
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123395
SCANS=6325
72.080704	4669061.0
118.085899	32400280.0
118.096497	2199013.0
124.841904	806813.125
129.102005	296558688.0
129.113907	15198360.0
129.118805	10189840.0
157.097	114438496.0
157.112793	5008114.0
157.119293	3270623.0
167.195801	809929.625
173.496994	2221424.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123396
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123396
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123396
SCANS=6326
60.070999	752366.625
61.553699	709440.625
72.080704	5794764.0
98.867401	712910.125
118.085999	34435920.0
118.096603	2423661.0
129.102005	322707392.0
129.113998	18363670.0
129.118805	10728940.0
157.097	133568600.0
157.1129	5921367.0
157.119797	4347123.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123398
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123398
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123398
SCANS=6327
62.3064	646805.0
66.797203	628670.875
72.080704	4549391.0
73.122398	649957.125
75.558899	728145.625
80.954903	607618.875
92.671501	598779.625
114.259399	597975.375
118.085999	22663230.0
119.017197	611715.625
129.102005	209836896.0
129.113998	11751010.0
129.118805	6835322.0
143.301895	647192.375
147.773697	602932.375
157.097	84617360.0
157.119507	2500810.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123400
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123400
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123400
SCANS=6328
53.0383	382936.3125
54.692001	263038.40625
55.0541	19478950.0
56.049301	207263.703125
57.057098	1502683.0
72.080498	114081296.0
80.803299	237719.40625
107.790604	210429.703125
111.854897	216952.296875
118.085999	31082460.0
129.102097	29123090.0
149.617096	224041.09375
157.096497	459735.8125
175.107498	1077641.0
187.516296	238663.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123402
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123402
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123402
SCANS=6329
50.074299	361697.90625
53.038399	552809.625
55.0541	22649180.0
56.049099	367019.90625
57.057201	1556065.0
57.225498	322411.8125
71.9991	1244133.0
72.080498	154428000.0
72.159698	604038.1875
72.164398	835735.0
118.085999	44924208.0
129.102097	44162112.0
145.446304	351961.0
157.097198	601273.125
175.107498	1225239.0
191.169098	304451.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123404
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123404
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123404
SCANS=6330
53.038502	550894.5
55.0541	25814030.0
56.0494	430601.8125
57.057201	1978531.0
57.068802	378782.8125
58.8666	356849.0
60.234699	363395.8125
72.080597	165803904.0
101.832298	349254.90625
105.198601	349824.5
118.086197	42401800.0
129.102203	39770980.0
130.914597	359482.3125
131.508698	372995.90625
139.123398	395428.40625
157.097397	500336.90625
160.246506	360095.5
163.485504	443330.0
173.514694	509045.8125
175.107895	1521504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123405
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123405
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123405
SCANS=6331
55.0541	14368610.0
57.057301	1025157.0
58.269001	338986.90625
64.303398	335119.09375
67.077301	402620.09375
72.080498	95470848.0
104.275597	372114.3125
107.320801	424680.90625
109.827103	463517.90625
117.215599	375937.40625
118.085899	22629660.0
121.124901	481935.90625
124.175499	358104.5
129.102005	21511510.0
145.1754	447735.90625
170.584198	455549.5
173.517395	428246.6875
175.107101	927893.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123407
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123407
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123407
SCANS=6332
51.827999	241180.0
51.843201	247440.796875
53.799099	222315.796875
55.054001	6633681.0
56.8009	215024.59375
57.057098	484529.1875
59.049198	317521.59375
69.874397	253737.90625
72.080498	43265900.0
89.390099	237936.40625
96.656998	245851.296875
115.782097	255262.59375
118.085899	12158210.0
129.101898	11993900.0
144.187103	304502.3125
173.514893	261610.40625
175.107605	400274.3125
182.877808	251111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123409
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123409
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123409
SCANS=6333
57.9272	122799.601562
67.044403	129981.203125
72.0765	304659.5
72.080597	5424487.0
79.1101	132639.40625
118.085999	18922110.0
128.694305	192439.09375
128.703705	195296.59375
129.102097	168417200.0
157.097198	49941280.0
157.128204	359926.1875
170.128906	442312.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123411
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123411
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123411
SCANS=6334
56.9711	403676.5
58.608299	410064.59375
64.539597	431513.1875
72.080498	3988684.0
72.125801	447728.59375
118.085899	15959210.0
129.102005	147939696.0
157.097107	47718152.0
170.127808	772594.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123413
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123413
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123413
SCANS=6335
52.006901	302628.8125
72.080498	861572.625
118.0858	4127933.0
129.101898	36212352.0
157.096893	12668500.0
159.028503	361485.3125
169.220993	289806.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123415
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Val - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123415
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123415
SCANS=6336
53.603298	7800.839844
69.359001	7416.490234
72.080597	194090.796875
80.774803	9353.139648
101.8759	7491.299805
118.085999	774399.875
129.101898	6733524.0
157.097	2131677.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123417
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=alpha,alpha-Trehalose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123417
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123417
SCANS=6337
53.038399	50771.511719
55.0177	57372.519531
57.033298	137822.40625
57.0368	24356.570312
59.0495	9085.860352
61.028198	252626.5
61.032101	44620.800781
62.658798	9114.240234
69.033203	399614.40625
69.037903	58194.300781
70.312202	8352.80957
71.012604	13545.55957
71.048897	62189.691406
73.028198	114840.601562
74.746597	7945.240234
81.033203	182706.796875
81.0392	21377.779297
83.012703	18697.300781
85.028099	3406730.0
85.034599	375224.3125
85.037498	127224.0
86.0317	12364.509766
87.0438	67886.21875
91.038696	193467.0
91.0457	21490.230469
97.028099	765411.625
97.035896	73141.179688
99.0438	146434.90625
101.023102	23850.509766
103.038696	32689.919922
109.028198	346479.3125
109.037498	28530.789062
115.038803	37172.789062
117.054703	10726.049805
127.038696	1164783.0
127.050499	76957.039062
127.055199	37631.308594
128.042496	10601.980469
145.049393	3045181.0
145.063507	154148.09375
145.069305	108507.101562
146.053497	19629.199219
162.076599	13250.709961
163.059998	1816465.0
163.076706	79837.023438
163.084	57964.300781
164.063797	20332.480469
180.0867	155123.703125
181.071503	18174.119141
195.635498	8617.280273
198.097198	127024.203125
247.080994	10208.839844
253.072495	10702.370117
271.081696	31421.419922
289.091797	73750.359375
325.113495	348749.40625
360.151215	52937.039062
369.743988	8309.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123419
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=alpha,alpha-Trehalose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123419
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123419
SCANS=6338
53.0387	13888.530273
53.226501	8640.820312
53.9459	8108.089844
55.0177	14076.5
57.033298	38776.738281
61.028198	55718.140625
61.031898	10687.75
69.033203	105993.0
69.037903	18818.320312
71.049301	10742.959961
72.202103	7580.470215
73.028198	29555.539062
73.032501	10038.879883
75.0466	7549.390137
81.033203	45265.949219
85.028099	873164.8125
85.034599	97975.03125
85.037598	31517.769531
85.347702	9740.490234
87.044197	15066.669922
91.038597	50744.109375
92.009499	8481.429688
97.028099	195281.5
97.035698	23796.169922
99.0439	38072.179688
103.0392	8789.150391
109.028099	94604.828125
115.039497	12870.820312
127.038696	305326.8125
127.050499	25241.939453
127.579399	8470.860352
135.040405	8420.139648
145.049393	702103.625
145.063507	40343.25
147.562698	9680.099609
163.059998	453398.40625
173.477097	20401.810547
178.557098	8028.069824
180.086395	30817.720703
198.097107	26818.369141
224.161194	7737.799805
271.084106	13816.75
289.092499	19648.189453
325.113403	86601.929688
360.153198	9841.19043
364.053711	8936.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123421
PEPMASS=146.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=O-Acetylcholine - 30.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OCC[N+](C)(C)C
INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123421
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123421
SCANS=6339
57.305901	1764212.0
60.080601	48175072.0
60.0844	8381566.0
86.902702	1683766.0
87.0438	361032608.0
87.050499	39541352.0
87.053497	12431320.0
88.038399	1626980.0
94.161499	1758510.0
109.443199	2075327.0
136.332993	1986111.0
173.475403	3299761.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123422
PEPMASS=146.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=O-Acetylcholine - 30.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OCC[N+](C)(C)C
INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123422
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123422
SCANS=6340
60.080601	19219340.0
60.084301	3124137.0
63.7771	1580402.0
87.0438	143783504.0
87.050499	14927160.0
87.053497	4814251.0
97.120399	1332831.0
112.062798	1326576.0
124.651604	1556052.0
129.333801	1230172.0
139.916702	1230365.0
151.037796	1140806.0
178.438293	1445108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123424
PEPMASS=146.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=O-Acetylcholine - 30.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OCC[N+](C)(C)C
INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123424
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123424
SCANS=6341
52.373901	490141.90625
53.244701	443363.8125
60.080601	12791970.0
60.0844	2011524.0
84.5746	449419.09375
87.043701	85360704.0
87.0504	8365347.0
87.053398	3228463.0
88.039299	577719.3125
117.602501	472314.09375
118.086502	942529.3125
131.840393	454181.0
140.475006	479199.90625
154.942902	508577.3125
202.598801	430135.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123425
PEPMASS=146.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=O-Acetylcholine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OCC[N+](C)(C)C
INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123425
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123425
SCANS=6342
51.855999	285045.90625
51.8587	259914.203125
56.0494	565154.1875
58.064999	3733977.0
58.068501	393715.5
59.072899	896367.125
60.0769	1255701.0
60.080601	35657528.0
60.0844	6249893.0
60.086399	1319519.0
62.545898	271410.8125
71.072701	1549165.0
71.077499	555697.8125
74.530098	257482.09375
76.436401	282763.40625
86.096199	2563464.0
87.043701	644681024.0
87.0504	70617400.0
87.053497	23650420.0
118.086601	592267.625
141.478897	269353.40625
146.117294	167412896.0
146.131805	8420774.0
146.137802	5424558.0
169.536407	311497.09375
184.369293	266217.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123427
PEPMASS=146.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=O-Acetylcholine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OCC[N+](C)(C)C
INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123427
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123427
SCANS=6343
52.733398	1906856.0
57.089199	1893686.0
58.065102	7179648.0
60.080601	58131400.0
60.0844	9606212.0
71.072998	2673591.0
73.299004	2468873.0
85.960899	1985231.0
87.043701	1101016960.0
87.0504	116116896.0
87.053497	39036840.0
144.061295	2122608.0
146.117294	300637312.0
146.131805	13716670.0
146.137604	9663598.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123429
PEPMASS=146.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=O-Acetylcholine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OCC[N+](C)(C)C
INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123429
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123429
SCANS=6344
58.065201	6512947.0
60.080601	53099660.0
60.084301	8485727.0
60.0863	3265315.0
82.218597	3215121.0
86.096603	3235766.0
87.043701	975525888.0
87.0504	105168400.0
87.053497	34845940.0
88.356796	2628715.0
141.884903	3111056.0
146.117294	284944704.0
146.131699	13401270.0
146.137894	9497096.0
149.429993	2790330.0
173.500305	6222407.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123430
PEPMASS=146.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=O-Acetylcholine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OCC[N+](C)(C)C
INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123430
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123430
SCANS=6345
60.080601	22180740.0
60.084202	3867497.0
87.037102	14472060.0
87.043701	456499104.0
87.050499	53573580.0
87.053596	17687260.0
114.068901	2495524.0
146.117294	131554304.0
146.131897	6862112.0
173.497101	9588455.0
183.857193	2322767.0
196.720398	2788210.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123433
PEPMASS=146.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=O-Acetylcholine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OCC[N+](C)(C)C
INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123433
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123433
SCANS=6346
60.080502	11263850.0
60.084301	1449309.0
74.316902	1292199.0
86.096901	1310762.0
86.274696	1212533.0
87.043701	192421600.0
87.0504	20764170.0
87.053497	6521348.0
111.384804	1215341.0
146.117294	56239520.0
176.4422	1219354.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123434
PEPMASS=146.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123434
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123434
SCANS=6347
58.064999	123694.203125
60.044102	95377.5
68.049301	448185.59375
68.053902	62537.0
69.028603	172842.90625
69.033302	5079003.0
69.038002	722927.875
69.040298	190960.5
84.045097	30253.970703
85.8274	69815.789062
85.9478	24037.740234
86.059799	103151104.0
86.066399	11173610.0
86.069397	3616012.0
86.293701	57257.101562
87.0438	6307708.0
87.0504	628179.8125
87.053398	229022.5
100.0755	55307.871094
104.070503	1745483.0
104.079201	132450.203125
104.082497	53945.351562
128.070602	261409.203125
146.081207	531165.8125
166.649597	16677.810547
170.097198	24337.140625
202.077393	851.299988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123436
PEPMASS=146.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123436
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123436
SCANS=6348
58.0648	129799.5
60.0439	115187.703125
68.049004	497364.3125
68.053596	59878.628906
69.028397	199958.90625
69.032997	5352865.0
69.037804	764184.3125
69.040001	166172.40625
84.044502	44930.660156
85.8274	50202.410156
86.059502	115603200.0
86.066101	12491240.0
86.069099	3806873.0
86.293503	39028.851562
86.297897	27843.960938
87.043404	7114578.0
87.050102	704523.6875
87.053101	247268.90625
100.075104	73305.773438
104.070099	2056769.0
104.078903	160630.203125
128.070007	381813.5
146.080597	643307.0
170.096497	18528.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123438
PEPMASS=146.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123438
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123438
SCANS=6349
58.064899	131442.5
60.044102	119972.0
68.049202	480894.1875
68.053703	61790.980469
69.028503	175948.203125
69.033203	5491438.0
69.038002	760478.1875
69.040199	207396.5
84.044701	48510.878906
85.827797	49864.71875
86.0597	108834400.0
86.066299	11556400.0
86.069298	4002670.0
86.293503	40163.921875
87.043701	6621358.0
87.050301	657823.125
87.053299	246223.0
100.075996	48623.570312
104.070396	1866300.0
104.079102	143655.796875
128.070404	317838.0
146.080902	561000.875
170.098404	26174.109375
171.151703	30494.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123440
PEPMASS=146.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123440
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123440
SCANS=6350
58.064899	107883.101562
60.044102	102159.601562
68.049202	431381.1875
68.053703	59562.300781
69.028397	137855.796875
69.033203	4230341.0
69.037903	589570.125
69.040199	161496.59375
84.044601	47659.128906
85.827599	37284.511719
86.0597	92022992.0
86.066299	9735273.0
86.069298	3387270.0
87.043602	5403335.0
87.050301	523263.6875
87.053299	209393.0
100.075401	60002.730469
104.070297	1612766.0
104.079002	117968.796875
128.070297	367271.90625
146.080902	480435.09375
175.034897	29265.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123442
PEPMASS=146.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123442
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123442
SCANS=6351
58.064899	62065.191406
60.043999	61317.828125
68.049103	253795.296875
69.028297	97015.132812
69.033096	2766186.0
69.037804	389370.0
69.040001	94763.46875
84.044296	20876.269531
85.827599	29295.439453
86.059601	57964780.0
86.0662	6194353.0
86.069099	2098320.0
86.110497	65556.609375
86.293602	26036.240234
87.043503	3493526.0
87.050201	342217.59375
87.0532	128952.5
100.075897	30089.160156
104.070198	992444.375
104.078903	67336.828125
128.070206	330447.0
146.080704	394752.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123444
PEPMASS=146.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-ACETAMIDOBUTYRIC ACID - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123444
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123444
SCANS=6352
63.154999	10859.070312
70.618202	14147.200195
85.827599	24998.550781
86.059601	46396920.0
86.0662	4723575.0
86.069099	1536994.0
86.293701	18858.789062
104.070801	27947.779297
128.070297	7240585.0
128.082001	416683.90625
128.086899	228555.90625
146.080795	4353560.0
146.095398	194629.296875
146.101196	125348.796875
193.667007	10928.719727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123446
PEPMASS=146.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-ACETAMIDOBUTYRIC ACID - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123446
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123446
SCANS=6353
84.044701	15637.530273
85.827797	22292.039062
86.0597	57896320.0
86.066299	5801707.0
86.069199	2011120.0
104.070297	47748.449219
128.070297	8917434.0
128.082001	498268.09375
128.086899	290625.8125
146.080902	4621321.0
146.095398	201669.296875
146.101303	138690.796875
198.118103	15647.44043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123447
PEPMASS=146.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-ACETAMIDOBUTYRIC ACID - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123447
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123447
SCANS=6354
86.0597	65211992.0
86.066299	6824607.0
86.069199	2134904.0
104.071297	39437.070312
122.971802	19771.539062
128.070297	10308220.0
128.082001	618296.0
128.087006	324990.5
146.080902	4187084.0
146.095398	211118.796875
146.100998	121309.796875
173.474106	28450.140625
193.805801	15153.530273
203.247192	16878.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123449
PEPMASS=146.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-ACETAMIDOBUTYRIC ACID - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123449
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123449
SCANS=6355
86.0532	1758090.0
86.059799	58187760.0
86.066399	5958006.0
86.069298	2120895.0
104.070503	44815.941406
128.070496	9457975.0
128.082199	532149.625
128.087097	333638.0
146.080994	949314.6875
146.095398	34805.238281
146.1017	28524.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123451
PEPMASS=146.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123451
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123451
SCANS=6356
58.064899	602043.125
60.044201	485757.8125
68.049103	2145659.0
69.033096	20473810.0
85.838097	353918.6875
85.8433	332562.1875
85.953499	2569726.0
85.9599	295364.40625
86.059601	392166304.0
86.162697	779116.125
86.169403	1486229.0
86.282097	369162.1875
87.043701	21636350.0
104.070198	5657843.0
127.3507	341311.09375
143.629898	377228.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123453
PEPMASS=146.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123453
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123453
SCANS=6357
60.044399	566767.3125
68.049103	1930180.0
69.033203	20000080.0
85.947899	307694.5
85.955101	6105167.0
85.964203	771278.8125
85.977501	322704.59375
86.0597	379294496.0
86.145103	468766.09375
86.153503	406167.8125
86.157997	1104270.0
86.161598	1081796.0
86.168098	3767742.0
86.277603	369614.90625
87.0438	20540880.0
104.058296	355680.0
104.070396	5210394.0
128.070602	527939.375
129.576599	363113.0
136.076599	366004.40625
196.533798	421624.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123455
PEPMASS=146.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123455
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123455
SCANS=6358
68.049301	1330056.0
69.033302	14616610.0
69.037598	636037.1875
85.946198	568330.1875
85.955597	5155909.0
85.968102	530307.125
86.059898	283507584.0
86.065903	11103140.0
86.129097	547165.625
86.154701	421984.0
86.161598	1043163.0
86.167801	4479095.0
87.0439	15400150.0
87.050499	804060.1875
104.070602	3727530.0
105.744102	395113.3125
119.765503	360320.0
132.326508	354451.8125
138.928207	354368.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123456
PEPMASS=146.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123456
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123456
SCANS=6359
60.044102	378729.90625
68.049202	1592492.0
69.033096	15706930.0
85.8377	541128.8125
85.947403	649082.875
85.954903	2513282.0
86.0597	280773312.0
86.152901	465319.09375
86.168404	2886295.0
86.282501	383408.8125
87.043701	15901720.0
92.511703	348140.40625
104.070297	3726159.0
158.473007	384149.3125
178.648697	357776.5
179.194504	344146.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123458
PEPMASS=146.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123458
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123458
SCANS=6360
68.049103	1217510.0
68.623596	306722.0
69.033203	11339470.0
69.2995	305403.8125
83.683403	272095.59375
86.0597	218458704.0
87.0438	11505890.0
104.070297	3139779.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123460
PEPMASS=146.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=4-ACETAMIDOBUTYRIC ACID - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123460
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123460
SCANS=6361
51.2537	276108.0
55.345798	324219.3125
86.0597	149321696.0
128.070404	24284920.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123463
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123463
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123463
SCANS=6362
54.692902	1063005.0
59.720402	1074736.0
61.807499	1028575.0
68.049698	1885675.0
70.059998	17985180.0
70.064796	512946400.0
70.069702	69507344.0
70.071999	21212670.0
79.404099	1061450.0
83.186302	957875.125
105.491997	1017725.0
112.075302	211956992.0
112.085098	14998270.0
112.089203	7478160.0
116.070297	83603584.0
116.080498	5616799.0
116.085197	1887780.0
140.070496	15815460.0
144.240997	1089093.0
158.0811	47899760.0
158.096802	2162349.0
162.057907	1143848.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123465
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123465
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123465
SCANS=6363
63.179901	1108156.0
68.0495	1874929.0
70.060097	18752660.0
70.064796	524912800.0
70.069603	72183024.0
70.071999	19832010.0
97.057503	1095653.0
112.075302	203983104.0
112.085098	14610740.0
112.089104	6064938.0
116.070297	78273128.0
116.080498	5112940.0
135.484802	1183406.0
140.070297	17007070.0
140.083298	1758998.0
158.080994	47284360.0
158.096405	2188553.0
173.476395	2304589.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123466
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123466
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123466
SCANS=6364
68.049698	2185390.0
70.060097	20432550.0
70.064796	514596512.0
70.069702	84117376.0
70.072098	18455850.0
87.414597	1212650.0
88.472801	1187572.0
103.773003	1104423.0
112.075401	245080992.0
112.085197	21585290.0
112.089401	7526014.0
113.713303	1221081.0
116.070396	92997296.0
116.080704	7666504.0
140.070602	18518700.0
157.517899	1250984.0
158.0811	52616620.0
158.096695	2648825.0
173.476807	2710726.0
186.566193	1183202.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123468
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123468
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123468
SCANS=6365
52.4632	1381746.0
57.234699	1200200.0
66.606903	1178179.0
68.001602	1230271.0
68.049599	2623450.0
70.059998	16760590.0
70.064796	494719008.0
70.069702	66699180.0
70.071999	19406990.0
77.023598	1256067.0
95.318497	1145358.0
109.941101	1280220.0
112.075302	230860096.0
112.085098	15840210.0
112.089104	7868783.0
114.228104	1276107.0
116.070297	85101048.0
116.080597	4973115.0
116.085297	3546138.0
124.806999	1171620.0
129.060303	1476477.0
139.306	1314022.0
140.070297	15956480.0
158.080994	45296120.0
158.096405	2243468.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123470
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123470
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123470
SCANS=6366
57.900101	994776.3125
70.060097	12255440.0
70.064796	349648288.0
70.069702	48890192.0
70.071999	14048630.0
73.667198	1014005.0
80.931396	1029590.0
112.075401	155799104.0
112.085098	11656410.0
112.089203	5067152.0
116.070297	57088300.0
116.080704	4239594.0
116.0849	1613298.0
125.123596	968705.875
140.070404	12185280.0
158.0811	30338290.0
205.892395	966848.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123472
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123472
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123472
SCANS=6367
51.641701	656518.125
70.064903	46478792.0
70.069702	5360431.0
112.075401	353088992.0
112.085197	22473900.0
112.089104	12428660.0
116.070396	8289735.0
120.971603	574249.875
140.070496	205517792.0
140.083801	9650940.0
140.089294	6829965.0
151.495193	615272.3125
160.336105	668139.875
190.347702	753099.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123473
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123473
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123473
SCANS=6368
62.0653	1148231.0
68.049202	998096.375
68.921097	896556.125
70.064903	56796832.0
70.069702	7069566.0
82.133003	1124269.0
86.8769	1064793.0
98.178802	904529.5
101.460999	1067188.0
112.075302	470319296.0
112.085098	32098120.0
112.089104	15008910.0
116.070297	10239860.0
139.583206	956268.125
140.070404	288966304.0
140.083801	14643620.0
140.089294	8961176.0
176.031906	976448.375
188.687302	1002465.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123475
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123475
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123475
SCANS=6369
59.228199	1308550.0
59.8508	1091416.0
67.874702	1267809.0
70.064903	62002260.0
70.069702	7429792.0
73.122498	1091497.0
77.343102	1190633.0
96.744904	1154987.0
107.387604	1191829.0
112.075302	458820416.0
112.085098	29035940.0
112.089104	15462980.0
116.070297	10629900.0
140.070404	279398688.0
140.083801	13254390.0
140.089203	8904235.0
173.477005	2226129.0
178.814194	1136127.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123477
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123477
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123477
SCANS=6370
63.688301	1201854.0
70.064903	38719832.0
70.069702	4630150.0
70.072197	1670973.0
71.135101	1164293.0
97.141899	1336708.0
112.075401	312180000.0
112.085197	21860560.0
112.089203	10487020.0
116.070503	6410978.0
118.386902	1257493.0
128.545593	1508048.0
129.219604	1384955.0
132.183701	1548400.0
140.070496	197342896.0
140.083801	9860625.0
140.089401	6193371.0
168.123306	1230550.0
193.829895	1476577.0
196.723999	1273735.0
202.046204	368.070007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123478
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123478
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123478
SCANS=6371
52.682598	943735.8125
54.382099	953022.875
70.064903	21418110.0
75.178001	936431.625
75.623001	905016.875
112.075302	176362704.0
112.085098	12083840.0
112.089104	5605627.0
115.669197	1071488.0
116.070297	3630692.0
140.070297	117573400.0
140.083801	6162055.0
140.089203	3175527.0
192.939499	1090044.0
202.045105	305.679993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123480
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123480
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123480
SCANS=6372
53.803699	9406.0
68.049202	21055.949219
70.064903	6005237.0
81.2994	9696.740234
112.0755	1191244.0
116.070396	627402.875
134.592499	9833.599609
140.070496	45986.820312
140.560196	9785.070312
158.080994	113863.5
197.004303	9954.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123481
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123481
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123481
SCANS=6373
68.049103	16358.089844
70.064796	5362969.0
72.323799	11994.959961
96.631798	10627.049805
104.826302	13459.05957
112.075302	1033604.0
116.070198	538995.375
116.079399	13509.230469
140.070206	34752.351562
158.080795	99938.46875
163.632004	10722.110352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123483
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123483
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123483
SCANS=6374
55.693199	8617.540039
66.114098	7810.299805
68.049202	27039.640625
70.064796	4744360.0
70.2286	9264.820312
74.119499	9407.379883
75.497597	9870.540039
83.266602	8206.389648
112.075302	916719.625
116.070297	470616.0
140.070602	28753.519531
158.080994	86226.09375
173.496506	14126.919922
207.366699	10834.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123485
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123485
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123485
SCANS=6375
54.147499	8249.30957
61.895699	9209.629883
70.064796	4373992.0
81.444397	9822.429688
112.075302	931653.375
116.070198	462522.40625
117.135696	9470.040039
128.485001	8238.740234
140.070007	24928.060547
158.080994	88718.59375
166.862	10912.299805
168.443893	10084.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123486
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123486
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123486
SCANS=6376
70.064903	576745.375
70.069397	31164.5
73.255203	12058.900391
77.057701	12641.379883
106.195396	12385.75
109.248596	12226.740234
112.075401	4120758.0
116.070297	77144.53125
140.070297	2502302.0
186.633499	16491.949219
199.3508	13024.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123488
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123488
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123488
SCANS=6377
70.064903	526434.375
83.044601	8687.780273
83.353996	8162.509766
112.075401	3573782.0
116.070297	78978.429688
140.070297	2184668.0
179.585403	8859.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123490
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123490
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123490
SCANS=6378
51.350101	7400.109863
69.260597	7929.919922
70.064796	386939.8125
100.517097	8615.040039
112.075401	2588198.0
116.070198	54968.820312
140.070297	1620516.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123491
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123491
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123491
SCANS=6379
50.480202	5910.600098
51.128101	5978.089844
63.4772	8731.589844
70.064903	345477.59375
112.075401	2568366.0
116.070396	44633.589844
133.568604	7378.529785
140.070404	1579629.0
173.4935	8398.44043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123493
PEPMASS=158.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACETYL PROLINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123493
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123493
SCANS=6380
63.4034	5016.089844
70.064903	382400.6875
72.8638	5704.439941
84.405197	7000.209961
97.647003	6120.870117
105.820702	5791.560059
112.075401	2632183.0
116.070198	58781.429688
117.357002	6296.330078
140.070297	1634774.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123495
PEPMASS=195.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=p-Toluenesulfonic acid - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)O
INCHI=InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
INCHIAUX=JOXIMZWYDAKGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123495
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123495
SCANS=6381
56.964802	15414.519531
59.845501	12697.19043
84.959503	99690.078125
102.970299	19812.779297
130.209503	17491.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123497
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123497
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123497
SCANS=6382
50.213299	2015358.0
50.987202	2366244.0
52.120701	1940605.0
86.0961	513207200.0
86.102699	58016540.0
86.105698	17832900.0
109.073799	1732903.0
132.101593	330188192.0
132.113907	20246970.0
132.119202	10458490.0
143.117706	242011104.0
143.131393	14299160.0
143.137497	7407468.0
171.1129	9907201.0
173.500702	3862541.0
176.054504	2056332.0
176.496994	1857545.0
189.123306	33302530.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123499
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123499
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123499
SCANS=6383
51.148499	2283444.0
57.291	2526310.0
63.194901	2666539.0
72.985397	2682171.0
82.933601	2316921.0
86.0961	560668288.0
86.1026	58432220.0
86.105598	20977170.0
98.342796	2407849.0
132.1017	376402912.0
132.113907	22149330.0
132.1194	11824590.0
143.117706	261272000.0
143.131302	14618790.0
143.137497	8079251.0
147.7677	2534284.0
171.112305	9023030.0
173.473495	5075826.0
189.123306	33000480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123501
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123501
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123501
SCANS=6384
76.831299	2192531.0
86.0961	434524800.0
86.1026	44680320.0
86.105598	16749750.0
103.453598	2275102.0
111.492599	2703607.0
128.999298	2293853.0
132.101593	294665792.0
132.1138	16536640.0
132.119095	9280926.0
143.117599	216133600.0
143.131195	10742040.0
143.137497	7263938.0
171.112503	10320060.0
189.123093	26390150.0
200.972794	2698780.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123503
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123503
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123503
SCANS=6385
56.965099	2386986.0
78.390198	2385396.0
81.390999	2538976.0
86.096199	468349408.0
86.102699	49469672.0
86.105797	16544550.0
132.101807	305218592.0
132.113998	16623030.0
132.119507	10190780.0
143.117798	203768000.0
143.131393	9600666.0
143.137497	7160442.0
171.113007	7937876.0
173.474106	3627126.0
189.123398	29554260.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123504
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123504
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123504
SCANS=6386
50.9011	1835040.0
69.935997	1970742.0
86.0961	383144608.0
86.1026	40411940.0
86.105698	15047260.0
132.101593	271820896.0
132.113907	15112400.0
132.119095	8722354.0
134.895706	1913130.0
143.117599	204825696.0
143.131393	10993610.0
153.530899	1802104.0
160.575699	2360704.0
171.112701	8122393.0
173.497604	6218395.0
189.123199	24160580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123506
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123506
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123506
SCANS=6387
70.408401	1800982.0
72.1297	1895351.0
86.096199	32164850.0
117.839897	1858992.0
132.101593	265191504.0
132.1138	13071860.0
132.118805	8569640.0
143.117599	1149304064.0
143.131195	53963208.0
143.1371	38688240.0
171.112701	357892096.0
171.1306	11456120.0
171.138	10748460.0
173.475098	6666475.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123508
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123508
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123508
SCANS=6388
52.6166	2010988.0
86.096199	23633730.0
117.975601	2202730.0
132.101593	199402400.0
132.113602	10047400.0
143.117599	898796224.0
143.131195	41374180.0
143.1371	29935880.0
171.112701	294312384.0
171.130402	10629280.0
171.138107	8772560.0
173.497803	5818711.0
204.798401	2296251.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123510
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123510
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123510
SCANS=6389
86.096298	16504890.0
92.914299	1997732.0
99.203796	2028998.0
119.566803	1918723.0
132.1017	140569792.0
132.113693	7213191.0
143.117599	639615424.0
143.131302	29545080.0
143.137207	21266450.0
171.112793	191880704.0
171.130203	6085273.0
171.138107	6255166.0
173.498093	5060624.0
196.551697	2124524.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123512
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123512
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123512
SCANS=6390
57.844299	1374716.0
86.096397	4316066.0
95.934898	1527299.0
132.1017	42093760.0
143.117706	195462000.0
143.131393	9493167.0
143.136902	6323783.0
171.112793	65919968.0
171.130295	2398395.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123514
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123514
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123514
SCANS=6391
66.194603	588609.1875
68.177803	601713.5
101.352303	537874.3125
132.101593	6562571.0
139.025604	562211.3125
143.117599	28717750.0
152.901505	544889.625
161.0448	582840.8125
169.507996	526277.6875
171.112701	10416790.0
173.475494	1328044.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123516
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123516
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123516
SCANS=6392
54.008301	9592.540039
57.0695	10119.709961
57.433899	8268.80957
64.271202	8217.780273
66.184799	8272.30957
69.069603	49342.910156
72.414398	7544.879883
73.570297	7876.709961
75.054802	18499.660156
80.004097	8969.700195
85.8731	8213.849609
85.878304	7734.379883
86.0961	10696960.0
132.101593	3858672.0
143.117493	2031640.0
171.112396	26742.220703
184.764008	10121.410156
189.123001	90432.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123518
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123518
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123518
SCANS=6393
55.054001	7686.890137
69.069603	46013.070312
73.064796	10820.740234
75.055	24659.089844
86.0961	11091920.0
122.787003	10765.349609
132.1017	4657102.0
138.197693	9112.099609
143.117706	2426141.0
171.112595	28945.289062
172.800995	8492.639648
189.123199	109064.5
200.451996	8425.94043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123519
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123519
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123519
SCANS=6394
60.130199	8835.070312
69.069603	48397.050781
75.055099	20657.230469
85.878403	12152.580078
86.0961	12030990.0
86.105698	303791.90625
86.314903	13553.0
87.055099	9180.80957
87.099701	10526.94043
132.1017	4646758.0
143.117706	2445580.0
171.112595	39302.890625
185.743607	8393.370117
189.123398	105325.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123521
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123521
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123521
SCANS=6395
69.069603	42058.941406
75.055199	17042.570312
86.0961	10630390.0
114.361801	8418.320312
132.101593	4295429.0
143.117493	2254522.0
162.488998	8801.009766
171.112701	28776.220703
189.123001	86120.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123523
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123523
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123523
SCANS=6396
69.069504	46532.160156
71.029999	8202.929688
75.055099	21018.519531
85.8741	19081.189453
86.0961	9793990.0
86.319099	19201.099609
87.662498	10709.759766
132.1017	3823988.0
143.117599	2056249.0
144.087494	10193.75
171.112396	35219.160156
189.123199	91731.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123525
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123525
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123525
SCANS=6397
75.054901	25545.619141
86.095802	964710.125
88.489998	9038.589844
110.347298	8620.459961
132.101196	3877686.0
142.640594	17165.380859
142.652695	18466.099609
143.117096	16340840.0
143.596497	19932.410156
171.112106	2959063.0
184.1436	32451.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123527
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123527
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123527
SCANS=6398
58.134602	7595.540039
63.063599	8700.209961
75.055	20120.410156
86.0961	978790.3125
86.133102	7839.029785
132.1017	3918203.0
142.641495	16357.950195
142.653397	16339.790039
143.117599	16332140.0
143.595993	15112.019531
171.112701	2930903.0
173.498093	12075.879883
177.971298	8598.919922
184.144394	15772.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123528
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123528
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123528
SCANS=6399
75.055397	23932.369141
86.096298	756242.1875
87.054901	11623.790039
132.101807	3213525.0
142.642899	12385.549805
143.117706	13399140.0
143.594299	11677.950195
171.112793	2646412.0
184.144501	26964.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123530
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123530
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123530
SCANS=6400
52.1651	7901.959961
75.054802	17186.820312
86.096001	589245.3125
91.249496	8148.22998
96.391098	7454.629883
132.101501	2632166.0
142.640793	18203.009766
142.653107	17812.199219
143.117493	11289800.0
143.585297	10900.860352
143.5961	16414.800781
144.121094	8681.490234
171.112503	2267649.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123532
PEPMASS=189.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Gly-Leu - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123532
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123532
SCANS=6401
56.8993	7163.72998
72.218102	8437.209961
75.055	16555.740234
86.096298	473156.09375
119.514198	7461.439941
127.274696	8049.279785
127.8843	8779.870117
132.101807	2228086.0
143.117706	9367265.0
143.585907	15885.05957
144.121399	11338.290039
171.112701	2010145.0
173.498093	10001.799805
184.145294	8345.549805
185.062607	8013.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123533
PEPMASS=345.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=monophosphothiamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O.[Cl-]
INCHI=InChI=1S/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H
INCHIAUX=GUGWNSHJDUEHNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123533
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123533
SCANS=6402
52.018398	362418.1875
53.026299	345972.5
54.033699	2415670.0
58.994999	331754.09375
65.0383	723904.625
68.049202	1352155.0
76.648804	250260.90625
77.427399	223598.5
78.7696	236345.40625
80.049103	4270308.0
81.038399	1518702.0
81.044403	43772032.0
81.0504	5136810.0
81.0532	1598149.0
85.0103	1263551.0
95.060204	569094.375
98.0056	1551276.0
99.025902	3169402.0
122.070999	451907808.0
122.081902	30441840.0
122.086601	14923650.0
123.074402	1145295.0
126.036903	62680460.0
126.048401	3885150.0
126.0532	1964162.0
173.478302	591431.8125
189.047897	417200.09375
220.048096	478681.6875
224.014099	52626900.0
224.052704	1523268.0
242.907104	256192.0
247.101593	592987.8125
289.884308	201931.5
345.078705	24047690.0
350.141998	263755.0
351.936493	264487.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123535
PEPMASS=345.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=monophosphothiamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O.[Cl-]
INCHI=InChI=1S/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H
INCHIAUX=GUGWNSHJDUEHNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123535
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123535
SCANS=6403
54.0341	2374118.0
57.188702	1128720.0
68.0494	1488854.0
69.164803	1285746.0
80.049301	4795164.0
81.044502	53092912.0
81.050598	6026134.0
96.882004	1167726.0
98.005798	1518931.0
99.026199	3442382.0
109.883499	1352662.0
122.071098	547003008.0
122.082001	35509980.0
122.0867	19045110.0
126.037003	78763320.0
126.0485	4733393.0
173.500107	2869869.0
224.014297	57398048.0
247.102798	1214503.0
318.377899	1205617.0
345.078888	31326150.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123537
PEPMASS=345.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=monophosphothiamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O.[Cl-]
INCHI=InChI=1S/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H
INCHIAUX=GUGWNSHJDUEHNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123537
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123537
SCANS=6404
54.033699	1402842.0
72.602997	1428651.0
79.882896	1629437.0
81.044296	14529360.0
106.366997	1433198.0
122.0709	163729504.0
122.081802	10307490.0
122.0867	6040358.0
126.036903	23096420.0
126.048203	1602961.0
127.745697	1470910.0
135.166504	1689081.0
152.457993	1345418.0
224.014206	16986130.0
233.152802	1412851.0
243.250504	2005257.0
255.028107	1344537.0
266.487213	1750448.0
345.078613	7548818.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123538
PEPMASS=345.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=monophosphothiamine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O.[Cl-]
INCHI=InChI=1S/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H
INCHIAUX=GUGWNSHJDUEHNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123538
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123538
SCANS=6405
54.034	42194.550781
55.656502	21014.949219
62.6357	20735.539062
65.038696	25505.820312
66.432602	21347.949219
68.0495	26099.029297
80.049301	90181.742188
81.044403	1118956.0
81.050499	134417.0
85.010597	47311.519531
98.005997	36395.171875
99.026001	68547.726562
99.032303	19998.769531
122.070999	12308310.0
122.082001	825900.8125
122.0867	427789.6875
123.0746	55484.898438
126.037003	1741776.0
126.048599	112718.5
150.250504	22258.230469
172.012207	23300.300781
173.477707	28566.689453
224.014206	1328925.0
229.759796	29231.490234
345.07901	630055.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123540
PEPMASS=206.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lipoamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CSSC1CCCCC(=O)N
INCHI=InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
INCHIAUX=FCCDDURTIIUXBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123540
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123540
SCANS=6406
53.039101	35558.140625
55.018299	88986.1875
55.054798	135800.09375
58.422901	36138.570312
58.995701	46096.679688
61.9291	36828.429688
67.055	127049.601562
73.011101	43452.820312
78.967796	155479.0
79.055	41823.820312
101.042397	62810.53125
104.983597	249598.796875
126.0681	44509.148438
127.058701	50758.101562
140.108093	58326.398438
141.111404	70072.421875
161.045105	2382841.0
161.061005	113125.398438
171.029099	277635.90625
173.082199	116254.601562
188.283905	135486.703125
189.039902	218761904.0
189.060593	7439758.0
189.069397	5846406.0
189.801498	83764.132812
206.066498	290703.5
207.070099	76301.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123542
PEPMASS=206.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lipoamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CSSC1CCCCC(=O)N
INCHI=InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
INCHIAUX=FCCDDURTIIUXBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123542
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123542
SCANS=6407
55.018398	77035.226562
55.055	136812.796875
59.425999	37364.140625
62.5009	42810.460938
62.5966	43782.5
65.301201	46696.070312
67.054802	72420.65625
70.394501	35642.800781
73.010902	43910.679688
78.967796	122921.898438
81.150597	42310.128906
101.042503	51943.039062
104.983704	210611.796875
112.797096	56254.429688
161.045105	1135707.0
171.029099	122690.5
173.081696	108723.898438
188.284393	116497.0
189.039993	159754800.0
189.060593	5056922.0
189.069702	4106872.0
189.802505	66107.492188
190.041794	91210.210938
202.960999	49491.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123543
PEPMASS=206.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lipoamide - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CSSC1CCCCC(=O)N
INCHI=InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
INCHIAUX=FCCDDURTIIUXBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123543
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123543
SCANS=6408
51.023102	101970.703125
53.038502	508710.8125
53.041599	91328.132812
55.017799	839471.625
55.021198	136590.0
55.0509	173293.09375
55.0541	5177871.0
55.057499	910236.125
55.059299	201024.296875
56.0494	477974.8125
56.052799	85104.5625
57.033401	144731.796875
57.07	60833.871094
58.9949	1964696.0
58.9986	297438.59375
59.0005	71426.71875
59.036499	929953.625
59.040199	147484.296875
60.044498	45360.941406
61.010502	1373407.0
61.0145	216381.40625
65.038498	472751.0
65.042801	71258.648438
66.046303	84183.960938
66.049698	33814.660156
67.0495	207906.0
67.0541	6234450.0
67.058601	880534.0
67.060799	231817.09375
69.0336	48923.851562
69.069702	744689.625
69.074303	80835.5
70.064796	118223.0
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00006123550
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123550
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006123552
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COLLISION_ENERGY=N/A
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PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123552
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123552
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END IONS

BEGIN IONS
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006123553
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123553
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=ESI-Orbitrap
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SPECTRUMID=CCMSLIB00006123555
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123556
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123556
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006123558
PEPMASS=212.044
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine phosphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N.OP(=O)(O)O
INCHI=InChI=1S/C4H9N3O2.H3O4P/c1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
INCHIAUX=KQCATJJQPYIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123558
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123558
SCANS=6417
71.012802	254541.296875
87.211998	172642.296875
90.054703	751340.3125
102.773697	178999.90625
102.787201	176646.296875
114.065903	9735982.0
115.683502	191074.59375
131.033905	736608.3125
132.077103	184861.40625
149.044601	272110.1875
159.028793	1732682.0
177.039398	3626053.0
194.032593	5261804.0
194.065994	10748610.0
195.016296	1124121.0
198.608902	168807.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123560
PEPMASS=212.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N.OP(=O)(O)O
INCHI=InChI=1S/C4H9N3O2.H3O4P/c1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
INCHIAUX=KQCATJJQPYIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123560
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123560
SCANS=6418
52.023899	27235.269531
52.719002	30113.810547
69.044502	160377.40625
70.768303	25108.679688
71.012398	38018.378906
72.044296	60380.089844
86.0709	134330.296875
87.054901	977023.3125
87.0616	108201.398438
90.0476	316113.5
90.054604	9851185.0
90.0616	1023798.0
90.064796	325850.6875
97.431297	27703.130859
97.999802	414355.3125
98.904198	24179.240234
98.983704	551422.875
113.0233	33661.101562
114.065804	9530259.0
114.075699	707154.125
114.080101	307595.6875
115.049896	580272.125
116.631401	33750.648438
122.995003	3774030.0
123.006104	250895.90625
123.010902	129245.101562
123.979103	6189773.0
123.990402	402647.0
123.995003	191599.59375
131.033997	34702.671875
132.076508	552182.625
141.989594	265146.40625
159.0289	37509.019531
167.021393	436813.8125
173.498001	55295.128906
177.039993	37828.199219
194.032394	1417664.0
195.016403	2271727.0
195.038498	75219.539062
212.043106	12236970.0
212.079102	312058.0
217.526093	31646.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123562
PEPMASS=212.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N.OP(=O)(O)O
INCHI=InChI=1S/C4H9N3O2.H3O4P/c1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
INCHIAUX=KQCATJJQPYIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123562
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123562
SCANS=6419
65.987198	102111.601562
69.0448	242372.296875
71.012398	962249.8125
85.028	565289.375
86.071098	219364.796875
87.054901	1217719.0
90.054604	12623630.0
90.0616	1267108.0
90.064697	443695.90625
97.027802	117517.101562
97.999802	746546.6875
98.983803	962387.1875
99.007401	168818.09375
100.112396	111143.898438
113.022797	470644.1875
114.065804	12731060.0
114.075699	923920.6875
114.080002	363974.6875
115.049797	822664.375
122.995003	5603680.0
123.978996	8584172.0
123.990303	561464.375
126.670403	105850.296875
131.033493	447959.59375
132.076508	819492.5
141.989304	480708.90625
159.028595	981005.8125
167.021393	617803.8125
175.292496	115971.601562
177.039093	1064554.0
190.199799	125783.796875
194.032303	2063031.0
194.066193	188343.796875
195.016205	2999386.0
212.042892	17135220.0
212.078598	445175.0
215.390396	131521.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123563
PEPMASS=212.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N.OP(=O)(O)O
INCHI=InChI=1S/C4H9N3O2.H3O4P/c1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
INCHIAUX=KQCATJJQPYIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123563
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123563
SCANS=6420
52.951401	147591.703125
52.987	156384.703125
53.770699	168051.90625
55.017799	261705.59375
57.033501	219689.09375
58.265598	167013.796875
58.866901	168127.09375
67.489502	166766.796875
71.012398	2947224.0
71.017303	455892.3125
73.027802	172336.5
78.459396	155953.09375
83.012802	365208.5
85.028099	1423584.0
86.071098	275986.40625
87.055	1528009.0
90.054703	12820990.0
90.061699	1325417.0
97.028198	537127.875
97.999702	567406.375
98.983704	853555.6875
101.023399	379036.59375
105.463997	164374.40625
113.023003	1035505.0
114.065903	12612030.0
114.075699	965826.0
115.050003	551816.8125
122.995003	4466874.0
123.979103	8303203.0
131.033707	1674524.0
132.076508	747298.6875
141.018005	633353.3125
141.990402	366084.40625
149.537903	155614.796875
159.028702	2790767.0
167.021393	624876.875
177.039307	3221442.0
194.032394	2029570.0
194.065506	659417.3125
195.016495	2817444.0
212.043106	15573940.0
212.078598	524713.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123565
PEPMASS=212.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N.OP(=O)(O)O
INCHI=InChI=1S/C4H9N3O2.H3O4P/c1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
INCHIAUX=KQCATJJQPYIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123565
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123565
SCANS=6421
54.455101	174863.203125
57.0336	277647.59375
67.479797	179573.796875
71.012497	3534864.0
73.014099	154933.203125
73.028603	178912.0
82.846199	218261.5
83.013	190053.203125
85.028099	1821553.0
86.590202	186268.0
87.055	907984.125
90.054703	8575908.0
90.061699	953308.875
97.028503	329193.40625
98.000099	451742.09375
98.984001	532974.875
99.007896	363974.5
101.023499	326449.90625
103.812798	156272.40625
113.022903	1018579.0
114.066002	8321390.0
114.075798	759256.625
115.049896	655547.3125
122.995201	3799510.0
123.979202	6792261.0
131.033707	1570736.0
132.076401	562388.3125
141.018494	505175.40625
141.990402	358604.8125
159.028793	1842337.0
167.022202	404383.59375
173.498001	427776.3125
177.039398	2676495.0
194.0327	1254823.0
194.065094	290528.8125
195.016602	2144869.0
212.043198	10098880.0
212.068802	489081.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123566
PEPMASS=212.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N.OP(=O)(O)O
INCHI=InChI=1S/C4H9N3O2.H3O4P/c1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
INCHIAUX=KQCATJJQPYIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123566
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123566
SCANS=6422
57.0336	177012.296875
62.647301	162309.0
71.012398	2234170.0
83.012802	199590.703125
85.028	1168640.0
87.055397	364023.59375
90.054703	4479986.0
90.061401	486277.0
97.028297	415581.59375
98.984299	222290.40625
98.9953	147366.5
99.007599	318987.8125
101.023598	296390.0
113.022903	734538.375
114.065903	4362518.0
115.0504	247595.796875
122.995003	1873302.0
123.979202	2475086.0
131.0336	1394138.0
132.077606	203982.703125
141.018494	451691.5
149.926697	185883.40625
159.028702	2064456.0
167.022598	180770.5
169.722107	165208.5
173.4953	438224.1875
176.054001	179345.703125
177.039307	2498935.0
194.032394	676251.375
194.065994	494036.3125
195.016602	937830.5
212.043106	6155471.0
212.069199	316530.59375
212.078598	259163.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123568
PEPMASS=212.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N.OP(=O)(O)O
INCHI=InChI=1S/C4H9N3O2.H3O4P/c1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
INCHIAUX=KQCATJJQPYIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123568
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123568
SCANS=6423
50.552399	14335.5
69.044197	16534.869141
72.044098	17658.080078
85.261703	13425.94043
87.054901	141457.5
90.054497	1398234.0
91.449303	14783.730469
97.999901	61873.949219
98.983704	111206.601562
114.065598	1179249.0
115.0494	64513.640625
120.692299	13017.25
122.994904	451582.09375
123.978897	728565.6875
132.076004	35971.378906
141.989395	19013.080078
152.458603	13762.160156
167.020294	17459.949219
194.031998	65186.878906
195.016098	110329.398438
212.042694	302515.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123570
PEPMASS=212.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N.OP(=O)(O)O
INCHI=InChI=1S/C4H9N3O2.H3O4P/c1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
INCHIAUX=KQCATJJQPYIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123570
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123570
SCANS=6424
51.1479	15331.019531
54.573502	14033.040039
54.798401	14167.040039
67.9524	14738.0
69.044701	29778.130859
72.044502	17768.830078
87.055099	145799.0
90.054802	1368762.0
97.999802	50389.730469
98.984001	95405.59375
114.066002	1094578.0
115.050201	49422.699219
122.9953	500487.6875
123.979301	807802.875
132.076294	38146.671875
141.652206	16391.109375
152.159698	17015.269531
167.020996	23642.859375
194.032593	59383.339844
195.016602	104200.796875
200.616898	14913.030273
212.043304	290314.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123572
PEPMASS=212.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N.OP(=O)(O)O
INCHI=InChI=1S/C4H9N3O2.H3O4P/c1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
INCHIAUX=KQCATJJQPYIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123572
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123572
SCANS=6425
69.044296	27554.689453
81.857399	13275.900391
87.055099	125498.601562
90.054703	1308592.0
91.275101	16122.5
97.999802	55265.378906
98.983902	88863.703125
114.065903	1064757.0
115.049698	62322.148438
122.995201	486641.40625
123.979202	699471.375
132.076401	46346.53125
148.940002	14923.019531
167.021194	33600.210938
194.032501	59125.601562
195.016495	105216.703125
212.043198	305098.0
215.705307	13849.650391
216.403	16322.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123573
PEPMASS=212.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N.OP(=O)(O)O
INCHI=InChI=1S/C4H9N3O2.H3O4P/c1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
INCHIAUX=KQCATJJQPYIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123573
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123573
SCANS=6426
64.578003	15049.160156
69.044601	27491.529297
84.164497	17180.310547
87.054901	118162.898438
90.054604	1247543.0
97.999802	54594.769531
98.983902	78433.5625
101.642303	14104.389648
114.065697	1009273.0
115.049698	44716.171875
122.995003	450532.40625
123.979103	706275.875
132.076508	31307.970703
167.020706	26676.189453
178.159195	15540.019531
189.881805	15414.480469
194.032898	62565.539062
195.016205	113544.398438
212.042892	296815.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123575
PEPMASS=212.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N.OP(=O)(O)O
INCHI=InChI=1S/C4H9N3O2.H3O4P/c1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
INCHIAUX=KQCATJJQPYIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123575
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123575
SCANS=6427
54.186001	14050.950195
69.044296	25437.390625
87.055	127602.703125
90.054703	1271712.0
97.999901	41364.371094
98.983803	82390.5625
114.065804	1045508.0
115.050102	47943.359375
122.995102	467295.59375
123.979103	666284.8125
132.076599	37337.558594
167.021805	32017.789062
194.033096	57003.519531
195.016098	104223.796875
212.042999	277986.1875
217.390396	17638.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123577
PEPMASS=212.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine phosphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N.OP(=O)(O)O
INCHI=InChI=1S/C4H9N3O2.H3O4P/c1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
INCHIAUX=KQCATJJQPYIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123577
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123577
SCANS=6428
90.054703	530641.125
114.065903	5864384.0
132.076508	147945.0
167.022003	45827.570312
168.053406	18577.289062
194.032593	2321073.0
195.016693	419292.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123578
PEPMASS=212.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine phosphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N.OP(=O)(O)O
INCHI=InChI=1S/C4H9N3O2.H3O4P/c1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
INCHIAUX=KQCATJJQPYIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123578
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123578
SCANS=6429
71.038002	11891.669922
90.054703	566761.625
113.904099	39617.878906
114.065903	5727020.0
114.2248	14298.509766
114.234001	39591.929688
115.049896	14547.929688
132.076797	116283.5
156.689697	14108.589844
159.529999	12908.959961
164.532104	13170.820312
167.021301	55723.5
168.053604	17950.380859
175.920502	11991.620117
182.509399	12102.290039
194.0327	2242394.0
195.016693	414928.1875
195.037003	12137.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123580
PEPMASS=212.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine phosphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N.OP(=O)(O)O
INCHI=InChI=1S/C4H9N3O2.H3O4P/c1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
INCHIAUX=KQCATJJQPYIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123580
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123580
SCANS=6430
56.497002	14354.639648
57.6334	16193.349609
59.736301	15172.599609
66.000298	15397.179688
67.080002	16736.660156
68.646797	17959.519531
90.049301	30703.640625
90.054604	509243.59375
113.906601	66074.4375
114.065804	5474750.0
114.231003	52175.679688
115.049599	25237.130859
132.076508	142642.40625
150.043198	19603.580078
167.021896	52821.480469
193.6772	21578.050781
194.032501	2221514.0
195.016602	420207.59375
210.983597	15672.219727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123581
PEPMASS=212.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine phosphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N.OP(=O)(O)O
INCHI=InChI=1S/C4H9N3O2.H3O4P/c1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
INCHIAUX=KQCATJJQPYIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123581
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123581
SCANS=6431
54.581799	14737.700195
56.0224	14937.610352
56.1576	12772.379883
60.236401	13013.419922
86.082603	14502.549805
90.054703	494555.40625
93.522697	14518.69043
110.819901	15558.339844
114.065903	5265900.0
132.076599	104256.601562
167.021194	51638.101562
168.053802	21045.380859
194.0327	1895273.0
195.016693	380574.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123583
PEPMASS=212.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Creatine phosphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N.OP(=O)(O)O
INCHI=InChI=1S/C4H9N3O2.H3O4P/c1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
INCHIAUX=KQCATJJQPYIITA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123583
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123583
SCANS=6432
58.805599	14724.730469
64.961098	14823.370117
65.309799	13842.280273
76.606697	13632.410156
79.126999	15410.110352
85.220001	14779.070312
87.055099	15313.620117
88.747704	13508.959961
90.054604	464811.09375
114.065804	4744477.0
132.076401	96475.328125
167.021301	46102.199219
194.032501	1856502.0
195.016693	322622.8125
215.006393	14054.25
219.796906	13019.969727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123585
PEPMASS=749.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acid Blue 9 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123585
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123585
SCANS=6433
214.238998	42755.648438
281.754211	44559.039062
284.144501	91598.453125
288.069702	252855.703125
306.079987	1689429.0
324.148712	41275.769531
327.187592	47685.269531
407.143097	163277.5
409.158997	159559.09375
454.154297	65345.230469
458.073914	7312845.0
459.077301	253647.59375
476.085388	127184.0
483.177094	94102.046875
497.187592	70200.570312
498.198792	636698.5
499.19519	45142.710938
549.116882	116157.5
563.133911	174098.0
577.146179	120647.898438
578.155518	1004244.0
579.163513	3633064.0
580.167908	105630.601562
628.078796	620850.875
664.045898	45811.238281
749.16803	14895390.0
750.170715	3723615.0
750.322083	66664.703125
751.171326	105787.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123586
PEPMASS=749.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acid Blue 9 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123586
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123586
SCANS=6434
233.981903	35300.480469
284.142792	88773.773438
284.570404	37000.25
288.069702	266708.8125
306.080414	1797049.0
327.187286	39576.929688
407.144196	167276.09375
409.159607	115232.0
445.777588	40621.691406
458.074493	7583588.0
459.077911	259328.40625
476.08551	211453.796875
483.178314	78276.382812
497.193695	53185.378906
498.199707	776259.375
542.509888	36027.039062
549.118225	182572.09375
559.843018	43056.589844
563.134216	246746.703125
577.05719	37006.699219
577.149719	186147.09375
578.156128	1108241.0
579.164124	3386283.0
580.170227	88176.882812
628.080017	779915.3125
669.218994	41858.800781
699.858215	37566.488281
749.168823	15753530.0
750.17157	4125793.0
750.323914	62698.28125
751.18042	75925.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123588
PEPMASS=749.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acid Blue 9 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123588
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123588
SCANS=6435
262.200104	40746.171875
284.144989	94900.617188
288.069885	298346.1875
306.0802	1953074.0
307.031494	38306.980469
307.080505	53274.019531
318.896393	48534.0
327.18811	81963.226562
329.046387	40167.628906
407.144104	200861.40625
409.160706	163732.796875
451.291809	43982.910156
458.07431	8017657.0
459.077301	311095.40625
476.085205	218299.40625
483.174988	126281.203125
497.190094	88118.226562
498.199585	658532.3125
549.117188	159336.203125
563.131775	194524.5
577.147095	156172.5
578.155579	1033851.0
579.164001	3575933.0
580.172607	87873.367188
628.079529	690871.5
632.93042	45459.761719
669.215515	61486.5
749.168518	17290360.0
750.171509	4265416.0
750.324219	71034.773438
751.171326	66218.523438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123589
PEPMASS=749.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acid Blue 9 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123589
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123589
SCANS=6436
228.496902	32196.580078
270.552307	34365.878906
284.144714	78357.757812
286.054901	61061.261719
288.069702	258040.90625
306.080109	1817265.0
306.123108	57958.871094
407.144012	155557.703125
409.159393	100583.0
458.07431	7144905.0
459.077911	271908.3125
469.157013	47003.148438
476.085297	224110.796875
483.174408	99963.453125
489.631714	46377.191406
496.183197	48787.050781
497.193298	78101.601562
498.199005	599484.8125
549.118225	96182.21875
563.13147	135557.296875
577.146912	149452.0
578.06189	51334.269531
578.155701	1044349.0
579.164124	2945968.0
580.16571	111102.5
628.078918	616066.875
706.701599	43873.519531
749.168518	15192900.0
750.171204	3733703.0
751.167419	122579.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123591
PEPMASS=749.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acid Blue 9 - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123591
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123591
SCANS=6437
284.144104	75202.929688
288.070007	187546.09375
306.0802	1244386.0
327.187897	27925.699219
377.71521	27940.849609
407.143005	115241.101562
409.159698	89451.25
458.07431	5372911.0
459.076691	239979.40625
476.085205	159181.203125
483.178802	63795.621094
497.189911	52891.75
498.199493	467840.90625
549.117798	113258.703125
563.132507	147052.296875
577.15033	132882.296875
578.156128	709199.875
579.163879	2301300.0
580.167603	106111.296875
628.079529	502088.5
669.216125	39170.960938
749.168518	11683810.0
750.171326	2628805.0
750.320984	34154.050781
751.164001	49222.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123592
PEPMASS=749.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Acid Blue 9 - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123592
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123592
SCANS=6438
54.6796	10094.099609
56.468102	8960.200195
66.0261	9815.719727
91.054398	17665.849609
92.049301	12845.639648
95.287003	11179.139648
96.544296	10203.969727
120.044098	130368.703125
120.054604	14328.25
134.059601	28058.130859
136.075699	42026.691406
136.086594	13980.089844
151.277298	10709.480469
171.011002	378838.0
173.474396	56435.699219
180.057297	32800.640625
180.080093	10539.509766
192.0811	34686.570312
200.029404	10038.129883
206.097397	14906.530273
208.075897	46135.859375
208.1129	25035.859375
236.107697	65960.359375
268.111908	38678.789062
272.038086	373016.5
282.127808	15347.5
284.144012	229990.203125
286.05481	27028.230469
288.069885	31946.660156
297.138885	38116.019531
306.080292	314525.8125
310.826813	11176.639648
311.154694	82337.523438
312.162903	120409.296875
325.172089	11908.910156
327.186798	49639.550781
377.094299	33134.910156
393.128204	28160.189453
403.215607	13839.80957
407.144409	21080.240234
417.238312	11018.589844
418.241302	22572.400391
454.148499	31305.039062
458.0159	13036.019531
458.074188	196981.796875
469.624603	10581.320312
481.1604	13176.150391
483.175812	67705.03125
497.192505	45625.148438
498.19931	90043.65625
563.132507	107261.398438
578.156616	16236.419922
579.163208	98060.507812
665.154114	11489.370117
749.166809	563114.625
750.168518	14117.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123594
PEPMASS=178.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fMet - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123594
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123594
SCANS=6439
53.038502	43929.570312
54.030499	41335.328125
54.033699	1166758.0
54.036999	205045.296875
54.038601	51336.910156
54.084	7954.810059
55.018002	9528.650391
56.046001	338261.1875
56.0494	10396570.0
56.052799	1832921.0
56.0546	423509.40625
56.075401	27086.220703
57.029999	35395.050781
57.033401	905425.375
57.0369	149749.296875
57.038799	39317.039062
58.9949	97216.320312
58.9986	15804.629883
60.982899	30204.300781
61.006599	535159.3125
61.010502	16138270.0
61.0145	2526313.0
61.016399	619355.375
61.0401	36079.628906
62.680401	7671.259766
72.002701	34495.578125
72.044197	31483.640625
73.011299	9395.620117
74.023499	1017839.0
74.028801	121508.601562
74.031303	35457.570312
74.059898	648406.6875
74.065102	80600.71875
74.989799	41494.039062
75.026199	50120.878906
75.044197	13978.799805
77.005402	46201.421875
83.820297	11943.150391
83.999397	21072.949219
84.044197	13902890.0
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84.053497	524477.3125
84.091904	25134.460938
84.270599	10850.730469
85.010498	59659.019531
85.028198	218802.796875
85.0345	21527.919922
87.026199	895871.125
87.032898	87220.882812
89.042297	14954.769531
91.021004	24394.759766
91.0271	11371.950195
102.018402	33651.96875
102.054901	1823202.0
102.063301	149789.09375
102.067001	61591.128906
104.052696	12330330.0
104.061401	985007.625
104.0653	423871.59375
104.118401	23307.5
105.000397	59567.820312
105.036903	68951.617188
116.071404	15303.660156
130.049896	10815800.0
130.061996	616510.8125
130.066895	383506.59375
133.031799	5248784.0
133.044296	285209.59375
133.0495	179498.296875
150.058395	3698759.0
150.072998	178438.796875
150.079193	120678.203125
160.042892	144501.0
178.053406	38408.011719
202.078506	804.890015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123596
PEPMASS=178.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fMet - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123596
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123596
SCANS=6440
53.0387	15382.349609
54.0336	399841.90625
54.0369	73885.15625
54.789501	10579.150391
56.045898	104107.796875
56.049301	3082947.0
56.0527	569672.8125
56.054501	111551.101562
57.033298	280236.0
57.0369	45248.308594
57.4977	10925.5
58.995098	21596.429688
61.0065	168320.203125
61.010399	4679541.0
61.014301	772018.5
61.0163	170461.203125
65.483299	12035.889648
74.0233	288323.59375
74.028603	39858.46875
74.0597	185804.796875
74.064903	27569.539062
75.026299	12534.860352
84.043999	4518337.0
84.0504	511906.3125
84.053299	148144.5
85.010696	23213.789062
85.028099	74408.90625
87.026001	300953.90625
87.032799	31242.25
102.017998	16085.629883
102.054604	629563.8125
102.063103	52121.238281
104.052498	4533899.0
104.061203	371997.0
104.064903	152110.40625
105.000504	16092.490234
105.036797	19687.300781
130.049606	4469886.0
130.061707	260820.90625
130.066696	153750.0
133.031494	2243341.0
133.044098	129669.398438
133.048996	69269.46875
146.198807	14731.740234
146.219406	26664.619141
150.058105	1590509.0
150.0728	82246.9375
150.078903	50313.609375
160.042297	75261.203125
178.123001	15424.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123597
PEPMASS=178.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fMet - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123597
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123597
SCANS=6441
54.031101	6122.450195
54.0336	95306.117188
56.049198	782391.8125
57.033199	72771.5625
58.994801	5616.359863
59.8284	3584.73999
61.010399	1112643.0
61.2449	3563.540039
74.018997	3677.330078
74.023399	57811.269531
74.059799	48743.058594
84.044098	877658.625
85.010201	4997.850098
85.028099	10970.169922
87.026001	51864.789062
95.299103	3503.209961
102.054703	114218.101562
104.052597	627724.3125
104.503998	3652.98999
105.036797	5214.850098
119.535202	3776.300049
130.049698	597740.125
133.031601	310079.1875
150.058304	119055.796875
178.158203	7119.339844
195.347794	4157.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123599
PEPMASS=178.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fMet - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123599
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123599
SCANS=6442
54.033699	89498.15625
56.049301	714784.125
56.054199	18480.779297
57.033401	59451.648438
58.9949	4433.450195
61.010502	1019701.0
70.927399	3013.0
74.019897	4023.100098
74.023399	54471.601562
74.059799	38612.871094
74.989601	3288.97998
81.557701	3600.620117
84.044197	817133.625
85.028198	9284.959961
87.0261	48577.261719
96.3871	3464.689941
102.047798	4787.339844
102.054802	101032.101562
104.052696	545850.8125
105.036598	4663.620117
130.049805	520163.09375
133.031693	260245.40625
150.058197	103426.796875
160.492798	3333.959961
178.158005	4150.490234
202.249496	3391.98999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123601
PEPMASS=178.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fMet - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123601
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123601
SCANS=6443
54.033699	92216.65625
56.049301	712454.125
57.033298	67044.546875
58.994801	8497.370117
61.010399	1014530.0
64.495102	3339.219971
74.019798	4129.629883
74.023399	56905.378906
74.059799	41094.238281
74.989502	4185.089844
75.0261	3985.310059
84.044098	811240.125
85.010696	4115.259766
85.028099	11884.950195
87.026001	47665.980469
91.053802	3645.429932
102.054703	94685.71875
104.052597	513370.90625
105.000603	3880.469971
105.036102	3769.810059
130.049698	488297.0
133.031601	240178.703125
150.058105	89470.351562
178.158798	5821.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123602
PEPMASS=178.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fMet - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123602
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123602
SCANS=6444
51.410702	3417.370117
54.033699	74662.507812
56.0494	662306.375
56.054298	18198.439453
57.033401	55091.601562
58.994999	4243.850098
61.010502	879916.0
61.016201	23724.050781
62.1898	3508.120117
69.0224	3558.98999
72.003197	3798.620117
74.023499	45230.609375
74.059898	35863.929688
84.044296	741628.3125
85.028198	12792.950195
87.026199	44971.308594
100.901901	4302.600098
101.084	3772.639893
102.054901	101044.296875
103.601601	3876.199951
104.052696	502843.3125
105.001404	4026.149902
105.8899	3199.070068
121.088898	4259.990234
125.827103	2827.090088
130.049896	478457.3125
133.031693	253225.90625
138.573898	4095.860107
148.454697	4197.810059
150.058395	91375.09375
178.160202	5457.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123604
PEPMASS=178.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fMet - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123604
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123604
SCANS=6445
51.661598	3669.459961
56.0494	6661.379883
61.010899	5122.850098
64.510399	3653.419922
65.2276	3628.909912
69.786598	3754.959961
104.052597	159775.796875
125.007202	3905.5
130.049698	83448.84375
132.047501	48875.96875
133.031601	27650.880859
150.058105	994205.125
160.042496	414806.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123606
PEPMASS=178.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fMet - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123606
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123606
SCANS=6446
56.049599	4345.649902
61.011101	4364.370117
83.181999	3399.590088
84.115601	3797.290039
104.052803	147432.40625
113.726196	3167.949951
130.049896	68330.226562
130.4823	4126.97998
132.047806	36790.769531
133.031799	19883.039062
150.058395	862665.3125
160.042801	348599.3125
160.058594	5773.620117
173.518097	3923.560059
178.1586	5729.47998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123608
PEPMASS=178.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fMet - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123608
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123608
SCANS=6447
54.623798	3649.679932
56.049301	9141.480469
74.816002	4173.120117
94.705002	3840.679932
102.7183	3528.100098
104.052597	133955.59375
130.049606	69676.898438
132.047607	44450.878906
133.031296	19885.939453
150.058197	801619.8125
160.042496	334852.3125
160.054794	5666.319824
173.515701	5670.069824
196.141006	4599.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123610
PEPMASS=178.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fMet - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123610
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123610
SCANS=6448
56.0494	7201.290039
56.504299	3478.0
75.320503	3630.889893
104.052902	113126.0
119.651703	4071.52002
125.971802	3667.409912
130.050003	62721.359375
132.047806	35267.101562
133.031998	15617.320312
146.289703	4362.799805
150.058395	682728.125
160.042801	293897.09375
160.058594	4222.939941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123612
PEPMASS=178.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=fMet - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123612
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123612
SCANS=6449
56.0494	5615.72998
56.768799	3418.909912
71.613602	3690.350098
91.874298	4038.709961
104.052597	86279.117188
125.774498	3752.909912
130.049606	43975.511719
132.047394	25184.130859
133.031494	12081.870117
150.058105	503196.1875
160.042496	212013.5
160.054092	3220.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123614
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=YP2278000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123614
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123614
SCANS=6450
50.7309	714625.625
65.0383	6122820.0
71.043198	676016.0
79.054298	1426349.0
81.069901	1761253.0
86.964302	749107.6875
91.053902	176860000.0
91.060997	17507730.0
91.064201	5864729.0
93.057503	1370416.0
94.041496	1572532.0
95.048798	12002560.0
95.056198	1179690.0
103.208099	750085.875
105.044502	2990543.0
107.048798	11869980.0
108.080902	1428275.0
109.064499	11334110.0
109.073502	1075615.0
117.057098	1939910.0
118.064903	5942453.0
119.048897	48197020.0
119.059601	4109332.0
123.0439	6995629.0
136.0755	339736192.0
136.088303	18816100.0
136.093704	11364680.0
147.043701	4423456.0
165.054504	6452896.0
182.081207	24814530.0
182.099899	1055609.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123616
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=YP2278000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123616
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123616
SCANS=6451
58.564499	714486.875
63.0228	774640.125
65.0383	7115967.0
67.013199	676093.8125
70.706902	732488.0
79.054298	1285486.0
81.069901	1671214.0
91.0466	6474612.0
91.053902	213959504.0
91.061096	21919870.0
91.064301	7149202.0
93.057602	1353207.0
94.0411	2200105.0
95.048798	14782060.0
95.056198	1773470.0
103.0541	979291.6875
105.044502	3392305.0
107.048798	14401140.0
108.080299	2671130.0
108.871101	790328.125
109.064499	15099710.0
109.073799	1062329.0
117.057297	1858949.0
118.064796	8562946.0
119.048897	59098420.0
119.059601	5272328.0
123.043701	9108763.0
136.0755	389223392.0
136.088394	21400380.0
136.093704	13285280.0
147.0439	4744094.0
158.827301	795218.8125
165.054504	7798430.0
182.081207	27947190.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123617
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=YP2278000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123617
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123617
SCANS=6452
53.747898	821694.375
65.0383	6366493.0
79.0541	1105978.0
81.069901	1923974.0
91.0467	5782653.0
91.053902	189157792.0
91.061096	19242490.0
91.064301	6674852.0
93.057404	2248507.0
94.041397	1914461.0
95.048897	13860920.0
95.056198	1614613.0
103.054298	1638629.0
104.895599	975699.3125
105.044998	2070942.0
107.048798	15291680.0
108.081001	1713937.0
109.064499	12988570.0
118.064796	8193660.0
119.048897	55283340.0
119.059502	4449140.0
123.043701	8376561.0
136.0755	381038912.0
136.088394	22009760.0
136.093704	12248780.0
147.043793	6606910.0
165.054398	7007045.0
182.081207	25871990.0
196.162598	969805.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123619
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=YP2278000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123619
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123619
SCANS=6453
52.714001	875307.625
65.0383	5579376.0
69.185898	830734.8125
79.054199	1771560.0
81.069901	1871706.0
85.736099	809858.625
86.485901	800905.625
91.053902	168401792.0
91.060997	16389410.0
91.064201	5663966.0
93.056999	1316831.0
94.040901	1438582.0
95.048798	11772070.0
95.056099	970268.8125
100.001999	767355.875
103.054199	1588049.0
105.044197	3053830.0
107.048698	13091680.0
108.080803	1026197.0
109.0644	10797220.0
117.057297	1821736.0
118.064697	6759873.0
119.048798	44679552.0
119.059601	4028726.0
123.043701	6388776.0
136.075394	273371904.0
136.088394	14188810.0
136.093597	9373013.0
147.043594	4207024.0
165.054398	4372287.0
165.068695	934991.625
182.080994	19120900.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123621
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=YP2278000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123621
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123621
SCANS=6454
53.920101	616390.1875
65.0383	4231327.0
67.577301	591040.5
71.531303	632942.3125
79.054298	762257.875
81.07	1572241.0
91.053902	118116800.0
91.060997	11849390.0
91.064201	3830321.0
94.041397	991506.375
95.048798	9273527.0
98.888603	652610.125
103.054199	843690.8125
105.044601	1891907.0
107.048798	8449916.0
108.080704	1558370.0
109.0644	7249409.0
117.0578	1318713.0
118.064903	3695976.0
119.048798	31066430.0
119.059601	3168281.0
123.043701	5341435.0
136.0755	193140800.0
136.088394	10508130.0
136.093597	6123026.0
147.044006	2344327.0
165.054398	3000306.0
173.497803	1400667.0
182.0811	15014080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123623
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=YP2278000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123623
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123623
SCANS=6455
60.302799	46683.710938
65.0383	481685.09375
79.053902	78071.867188
80.772797	54799.679688
80.9142	45328.628906
81.069603	145925.296875
83.757599	45709.0
91.053902	14121480.0
93.056801	113572.203125
94.041199	141261.796875
95.048798	945611.8125
95.054901	55467.539062
103.053703	115702.703125
103.299599	44705.449219
105.044502	149098.90625
107.048897	865334.875
107.056	48744.871094
108.080597	97455.648438
109.064499	874503.3125
117.056999	104014.796875
117.188599	47280.171875
118.064903	463661.40625
119.048897	3325260.0
123.0438	589596.5
123.051201	50737.039062
135.702698	50407.75
136.075394	18303250.0
139.224396	46061.949219
147.043701	307861.90625
156.1091	55294.769531
165.054306	175811.59375
182.080902	376642.0
190.407104	47789.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123624
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=YP2278000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123624
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123624
SCANS=6456
65.038399	512818.59375
67.525703	46228.550781
77.0383	50496.179688
79.054199	70764.65625
81.069901	96882.632812
91.0541	12826730.0
92.580498	42465.199219
93.057297	80270.882812
94.0411	91787.8125
95.048897	825612.125
95.574303	44732.03125
98.742699	40750.148438
103.054199	50727.128906
105.044701	145382.09375
107.049103	801945.6875
108.080498	96837.117188
109.064697	723360.375
117.0569	117222.398438
118.064903	390141.90625
119.049004	2668939.0
123.0439	483155.5
136.075607	15802750.0
147.044098	263171.5
163.8853	41668.589844
165.054794	142100.703125
182.081299	337547.59375
191.789993	42216.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123626
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=YP2278000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123626
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123626
SCANS=6457
57.487202	54639.398438
61.327202	55090.289062
61.3899	57026.109375
65.038399	494836.8125
67.996498	63498.53125
81.069397	135695.296875
91.054001	14279110.0
94.0411	109790.898438
95.048798	987757.8125
103.054398	70107.453125
105.044701	227111.203125
107.048798	892862.625
108.0802	155347.296875
109.064499	909615.625
117.056999	142538.90625
118.064796	469719.3125
119.048897	2981871.0
123.0439	458433.8125
136.075394	16218290.0
147.043594	292849.0
165.054703	186573.296875
182.081207	301500.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123628
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=YP2278000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123628
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123628
SCANS=6458
57.877399	48370.449219
65.0383	368602.3125
81.069298	97671.953125
91.053902	9678141.0
93.057098	54273.128906
94.040901	107518.203125
95.048698	706427.625
103.053497	81457.351562
105.044403	131373.09375
107.048897	594807.375
108.080101	111550.898438
109.064499	513110.0
117.057098	86697.101562
118.065002	281310.8125
119.048798	2070089.0
119.058197	107770.5
123.043701	261467.90625
136.075302	12267940.0
147.043396	186994.0
165.054199	138182.296875
182.080795	334156.1875
188.284103	49816.199219
193.299393	46861.128906
206.522095	57052.761719
207.071396	59989.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123630
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=YP2278000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123630
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123630
SCANS=6459
61.702202	50224.078125
65.038399	120554.101562
68.722801	44254.640625
78.969002	43660.238281
91.053902	4275968.0
95.048798	301467.0
98.783302	47349.679688
100.952599	48863.800781
105.044701	80013.226562
107.048897	233264.203125
109.064598	264139.8125
118.064598	144703.203125
119.048798	1090818.0
123.044098	139952.703125
136.075394	6449856.0
140.595398	48389.421875
147.043594	139494.40625
181.452805	57309.359375
182.081497	145536.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123632
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123632
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123632
SCANS=6460
51.0228	25207.259766
51.025799	8502.900391
54.008701	7250.569824
56.964802	6959.899902
58.025101	26198.189453
58.028599	604445.5
58.032299	109087.0
58.0341	23357.519531
58.960701	5093.600098
59.056599	230621.90625
59.060299	6382796.0
59.063999	1162045.0
59.065899	242222.59375
60.044201	131656.796875
60.0481	20337.519531
68.982201	6507.399902
70.023804	55899.578125
70.028603	1613884.0
70.033501	238188.09375
70.035797	54404.320312
76.033798	43493.640625
76.039101	1270091.0
76.044601	163512.5
76.047203	51593.921875
77.038498	16100.080078
79.054001	31653.019531
86.992699	28641.710938
87.055199	8015.569824
87.798698	7022.209961
88.039101	18935820.0
88.045998	2056055.0
88.049103	680627.125
88.2817	6420.939941
90.948196	7495.589844
95.049004	85632.351562
100.075699	10534.730469
103.054199	28084.820312
105.003197	71025.796875
105.065903	2762279.0
105.074799	142097.296875
105.078201	118183.601562
123.014099	10533.669922
148.0401	12367.709961
170.096405	17197.279297
171.149597	10459.240234
175.036102	10748.179688
175.508606	5722.430176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123633
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123633
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123633
SCANS=6461
58.0285	1974643.0
58.0322	312360.3125
59.0564	632463.3125
59.0602	17912590.0
59.0639	2939174.0
59.065701	664569.875
60.044102	390466.40625
60.0481	89513.539062
70.028503	4437839.0
70.033302	567158.125
70.035599	176363.5
76.039001	3580080.0
76.044502	425488.1875
76.046997	143764.296875
79.054398	47595.261719
86.529503	61471.140625
88.039001	57650920.0
88.045799	5806048.0
88.048897	2040852.0
95.0494	115147.296875
105.003098	61678.539062
105.065598	7879499.0
105.074501	469497.1875
105.078003	313019.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123635
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123635
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123635
SCANS=6462
50.3088	87092.453125
56.509102	91289.203125
58.0285	1868262.0
58.032101	315558.59375
58.776402	120188.5
59.0564	646381.625
59.060101	18281420.0
59.0639	3115879.0
59.065701	755225.375
59.628799	89188.453125
60.044102	399550.3125
70.028397	3958131.0
70.033302	534211.875
71.569298	114632.601562
72.758003	87530.09375
76.039001	3559706.0
76.044403	441427.09375
88.038902	59429048.0
88.0457	6256681.0
88.048897	2145442.0
105.065498	7963403.0
105.074203	531249.375
105.077904	337391.59375
159.667801	110989.5
173.497299	397513.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123637
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123637
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123637
SCANS=6463
56.551701	96228.539062
58.0285	1171566.0
58.0322	241734.90625
59.056499	488789.09375
59.0602	12640180.0
59.0639	2126813.0
59.065701	442531.8125
60.0443	230245.203125
67.307404	92362.109375
70.028503	2630415.0
70.033203	371025.8125
72.039398	126301.898438
76.039001	2264864.0
76.044502	291234.90625
88.039001	43109220.0
88.045799	4596847.0
88.048897	1369417.0
98.011902	100135.296875
105.065598	5536142.0
105.074303	296298.5
167.852798	97215.726562
173.477798	199456.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123638
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123638
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123638
SCANS=6464
58.0285	786559.3125
58.0322	145022.09375
59.0564	276550.8125
59.060101	7828595.0
59.0639	1334195.0
59.065701	310072.0
60.0443	154014.703125
65.615898	58112.601562
66.853203	52119.25
68.6045	59188.53125
70.028397	1876725.0
70.033302	239775.0
76.039001	1652996.0
76.044403	220394.0
88.038902	26684150.0
88.0457	2893921.0
88.048897	917756.8125
95.048798	75630.539062
105.065498	3659407.0
105.074203	169278.59375
114.186203	81955.039062
122.067497	62325.488281
173.475006	116949.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123640
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123640
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123640
SCANS=6465
59.060101	3673673.0
59.0639	602756.625
63.672298	66465.382812
64.829697	78275.523438
70.0289	114569.296875
76.038696	106332.703125
84.481697	78014.046875
87.829903	75389.671875
88.038902	51374712.0
88.045799	5175162.0
88.048798	1819271.0
173.474792	212776.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123642
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123642
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123642
SCANS=6466
50.322102	62763.199219
50.531502	62788.878906
59.0602	1625483.0
59.063801	243223.90625
62.4781	71650.03125
65.630699	70417.382812
70.028801	74523.773438
74.115799	70563.09375
83.312103	63892.488281
85.736504	67722.15625
88.039001	24040350.0
88.045898	2364864.0
88.048798	845766.375
102.537903	63196.179688
116.392097	67189.882812
144.000198	62777.039062
159.920502	61116.628906
173.495499	128375.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123644
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123644
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123644
SCANS=6467
54.2626	29477.609375
59.060101	527824.1875
59.063801	87714.59375
88.039001	7318752.0
88.045799	737458.875
88.048798	244609.90625
88.683502	25522.349609
92.362099	25188.140625
94.8358	23475.490234
117.853897	27759.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123646
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123646
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123646
SCANS=6468
59.0602	732584.1875
61.759899	14288.799805
63.245998	14923.889648
70.028397	70713.828125
71.256798	15774.040039
83.481903	16104.669922
87.927803	34198.53125
88.039101	9194611.0
88.1539	48410.871094
125.073402	15182.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123648
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123648
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123648
SCANS=6469
51.688499	17682.830078
53.3009	16165.129883
59.060101	877300.625
66.328201	20514.789062
69.396896	20196.650391
70.028503	55886.558594
86.3741	17319.830078
88.039101	9903285.0
120.702698	20131.970703
181.828506	17475.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123650
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123650
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123650
SCANS=6470
57.975399	16309.540039
59.060101	861342.3125
64.726997	17311.359375
70.028397	73221.546875
80.080498	16724.650391
88.039001	9573882.0
101.6968	20493.199219
106.2547	19256.589844
110.703499	20266.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123651
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123651
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123651
SCANS=6471
54.117599	18341.470703
59.030899	16957.029297
59.060101	751849.625
70.028503	38120.398438
70.279198	17221.029297
88.039001	8371312.0
174.639694	18396.839844
194.804199	17764.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123653
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123653
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123653
SCANS=6472
59.0602	645976.8125
61.081799	15671.910156
70.028603	38583.480469
88.039101	7254102.0
102.2173	16349.769531
110.072701	18257.160156
140.719299	16705.349609
166.721497	16269.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123655
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123655
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123655
SCANS=6473
59.057598	3676.919922
59.060101	40923.96875
65.235298	3665.969971
70.028397	10350.049805
71.479599	3458.47998
76.039001	6480.299805
81.253403	3450.399902
88.039001	125985.203125
105.065498	5720.490234
126.831398	3172.290039
139.507996	3557.98999
187.2686	3741.939941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123656
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123656
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123656
SCANS=6474
54.284199	3538.77002
56.2402	4348.47998
58.028801	5693.700195
59.0602	41835.859375
65.808601	4276.209961
70.028297	7742.970215
76.039101	7668.009766
78.892799	4829.959961
88.039101	96889.898438
93.394501	3356.580078
105.065903	5754.740234
123.460899	4427.660156
128.821701	3438.5
139.555405	4081.47998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123659
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123659
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123659
SCANS=6475
58.0284	4787.970215
59.060101	37812.75
70.028702	5591.740234
70.529404	2951.02002
76.039001	6022.879883
88.039001	97572.0625
105.065903	5138.709961
197.8517	3998.969971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123661
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123661
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123661
SCANS=6476
53.726501	3686.389893
59.060299	33213.648438
60.119598	3220.370117
61.678398	4005.719971
65.980301	3280.76001
70.028503	6123.149902
76.039101	7124.549805
88.0392	85810.039062
105.065804	6185.22998
123.145897	3501.919922
142.038605	3683.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123662
PEPMASS=105.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=DL-3-Aminoalanine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123662
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123662
SCANS=6477
59.0602	30587.009766
70.028397	4918.02002
73.273201	3230.080078
73.954697	3442.76001
76.039299	5785.080078
88.039101	84738.007812
93.3218	3624.120117
153.457504	3619.030029
169.0905	3804.72998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123664
PEPMASS=141.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1c(c(=O)cco1)O
INCHI=InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
INCHIAUX=YIKYNHJUKRTCJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123664
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123664
SCANS=6478
50.015099	343988.3125
50.017502	169621.296875
51.022999	559831.3125
52.030701	4071668.0
52.033798	785121.125
53.002499	283497.09375
53.038399	334256.40625
54.009899	704220.375
54.013199	209748.59375
55.0144	627179.3125
55.0177	18538500.0
55.021099	3416568.0
55.0228	714140.625
56.025501	4495823.0
56.028999	787598.8125
57.033401	1562830.0
57.0368	227636.796875
58.351601	91691.171875
65.038399	1577555.0
67.018097	125072.296875
67.054001	3977956.0
67.058601	596856.5
68.996902	4888582.0
69.001701	674384.625
69.033302	7039017.0
69.038101	984519.375
70.004799	408775.6875
70.041199	5071323.0
70.045998	735727.625
71.012604	58787912.0
71.017502	8141993.0
71.019897	2065783.0
73.028397	170634.09375
77.038498	276406.40625
80.025497	2043111.0
80.031403	228446.703125
80.576401	106991.601562
81.033203	457112.8125
83.013	198571.5
84.0205	306428.3125
95.049103	2281432.0
95.056297	188659.59375
97.028297	15541290.0
97.036102	1457571.0
97.039497	465827.6875
98.036102	9236442.0
98.044098	851065.875
105.045502	237014.296875
108.0205	766557.375
111.007698	421902.90625
111.0438	478929.6875
113.024002	224545.90625
123.043999	1680912.0
125.023399	1022409.0
126.031097	231120304.0
126.042603	14780870.0
126.047401	7820256.0
139.0392	1181253.0
140.047104	584466.625
141.054703	438933696.0
141.068207	23658370.0
141.073807	14530440.0
202.078293	897.869995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123666
PEPMASS=141.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1c(c(=O)cco1)O
INCHI=InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
INCHIAUX=YIKYNHJUKRTCJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123666
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123666
SCANS=6479
50.0149	349837.90625
51.0228	515673.0
52.030499	3689499.0
52.033699	648844.5
53.0023	289851.6875
53.013199	115901.601562
53.038399	376553.3125
53.577301	94724.226562
54.0098	726911.625
55.014198	543755.125
55.017601	17359850.0
55.021	2996757.0
55.022701	669631.875
55.0541	143923.40625
56.025398	4243028.0
56.0289	721842.5
57.033298	1331028.0
57.036598	165706.796875
65.0382	1538834.0
65.042397	215866.59375
67.053902	3728498.0
67.058502	512333.3125
68.996803	4380723.0
69.001503	529717.625
69.033096	6964798.0
69.037903	952763.0
70.0047	346728.3125
70.041	4377823.0
70.045799	546813.1875
70.048203	160149.5
71.007401	1673288.0
71.012398	53984312.0
71.017303	6947265.0
71.0196	2125801.0
72.877899	102303.0
77.0382	297414.8125
80.025299	1917389.0
80.031197	228984.296875
81.033203	323851.40625
83.012901	240137.703125
84.020103	369957.5
84.025398	172282.296875
95.048798	2336417.0
95.056198	129671.398438
97.028099	14338260.0
97.035896	1194722.0
97.0392	571223.125
98.035797	8260294.0
98.0438	669673.0
108.020302	801990.8125
111.007401	362390.3125
111.043503	498522.5
113.023598	261350.59375
123.043602	1566101.0
125.023102	1040329.0
126.0308	219337104.0
126.042297	12566650.0
126.046997	7871647.0
139.038895	1275504.0
140.046402	289269.6875
140.567398	225894.0
141.054306	449651712.0
141.067795	21572290.0
141.073303	15680260.0
173.475601	216321.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123667
PEPMASS=141.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1c(c(=O)cco1)O
INCHI=InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
INCHIAUX=YIKYNHJUKRTCJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123667
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123667
SCANS=6480
50.015099	191308.5
51.0228	492293.0
52.030499	3456973.0
52.0336	654020.3125
53.002399	163738.59375
53.038399	345176.1875
54.0098	635049.875
54.013	198423.09375
55.014301	553802.625
55.017601	15354390.0
55.020901	2759336.0
55.022598	561920.6875
56.025299	3744246.0
56.028801	687934.375
56.030499	131113.703125
56.8377	77104.976562
57.033199	1338635.0
57.036598	232943.203125
65.0382	1212980.0
65.042503	232995.203125
67.053802	3279901.0
67.058403	489442.8125
68.996696	3806073.0
69.001503	545172.625
69.033096	6017591.0
69.037903	786574.625
70.004501	381781.3125
70.040901	4342251.0
70.045799	581889.8125
71.0075	1766494.0
71.012299	49309940.0
71.017303	6596067.0
71.0196	1786851.0
71.049004	137306.296875
77.038399	136714.0
80.0252	1315593.0
81.033203	300103.90625
83.012703	190060.203125
84.020103	316854.1875
84.420799	104930.101562
95.048698	2093668.0
95.056099	181201.59375
97.028	13393110.0
97.035797	1201315.0
97.0392	480597.5
98.035698	7986716.0
98.043701	685500.8125
105.044601	258162.296875
108.020203	606716.625
111.007301	260154.5
111.043602	509503.90625
113.023697	128208.0
123.043602	1525403.0
125.023102	742764.875
125.619301	143832.296875
126.030701	190337504.0
126.042198	11744370.0
126.046898	6430182.0
139.038696	1099562.0
140.046097	298148.1875
140.567093	220343.09375
141.054199	379442400.0
141.067703	19653620.0
141.073303	12615990.0
141.545105	167045.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123669
PEPMASS=141.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1c(c(=O)cco1)O
INCHI=InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
INCHIAUX=YIKYNHJUKRTCJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123669
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123669
SCANS=6481
50.014999	242480.5
50.017399	111179.101562
50.066299	81492.523438
51.0228	420851.3125
52.030499	3256667.0
52.0336	607318.875
53.0023	228047.59375
53.038399	282791.0
54.0098	558859.625
55.014301	493182.90625
55.017601	13963790.0
55.021	2525347.0
55.022701	525894.625
55.414101	87389.210938
56.025398	3328278.0
56.0289	574132.0
57.033298	1281832.0
57.036701	190129.5
59.468899	75133.421875
65.0382	1363245.0
65.042603	263370.8125
67.0177	94131.882812
67.053902	3075875.0
67.058403	426168.5
68.996803	3513441.0
69.001503	466547.5
69.033203	5486193.0
69.037903	698848.875
69.040199	250627.796875
70.004997	175461.0
70.041	3695652.0
70.045898	515416.09375
71.0075	1553923.0
71.012398	44441312.0
71.017303	5923931.0
71.019699	1664156.0
71.049103	94702.921875
74.485497	76501.96875
76.726997	73485.546875
77.0383	183933.5
80.025299	1654136.0
80.031303	141384.296875
81.032997	381035.8125
83.012802	180371.296875
84.020203	256116.0
95.048798	2063276.0
95.056099	172245.90625
97.028	12117260.0
97.035896	1055191.0
97.0392	396880.1875
98.035797	7270165.0
98.0438	601912.625
98.047501	308590.6875
105.044899	126367.0
108.020302	492168.3125
111.007301	290783.40625
111.043602	374808.40625
111.051804	106750.898438
113.023903	116602.5
123.043701	1442794.0
125.023003	750258.125
126.0308	172912704.0
126.042297	10509030.0
126.047096	6026855.0
139.038895	963889.375
140.046402	327477.0
141.054306	340175712.0
141.067902	17404930.0
141.073395	11468810.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123671
PEPMASS=141.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1c(c(=O)cco1)O
INCHI=InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
INCHIAUX=YIKYNHJUKRTCJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123671
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123671
SCANS=6482
50.0149	213767.703125
50.990299	71995.257812
51.0228	466380.8125
52.030499	2895038.0
52.0336	541159.1875
53.002399	149557.09375
53.0383	243089.5
54.009701	521551.40625
54.013	133936.796875
55.014301	443095.0
55.017502	12681050.0
55.020901	2301392.0
55.022598	477285.8125
56.025299	3253044.0
56.028801	567348.5
57.033199	1194234.0
57.036499	181270.296875
65.0382	1113785.0
67.053802	2366739.0
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68.996696	3308694.0
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69.033096	4847705.0
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71.007401	1369956.0
71.012299	39814192.0
71.017197	5349266.0
71.0196	1474528.0
80.0252	1374302.0
80.031097	156319.296875
81.033096	240774.0
83.012299	217091.203125
84.020203	244859.796875
95.048698	1649992.0
95.056	118447.5
97.027901	10431330.0
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98.035698	6047688.0
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105.045197	141331.796875
108.020103	480162.09375
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111.007401	226468.796875
111.043297	313508.1875
111.051498	90697.101562
123.043602	1075091.0
125.023003	583212.8125
126.030701	150456896.0
126.042198	9143510.0
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139.038696	947618.3125
140.046204	296987.6875
141.054092	300261184.0
141.067703	15405610.0
141.073196	10185260.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123673
PEPMASS=141.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl maltol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1c(c(=O)cco1)O
INCHI=InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
INCHIAUX=YIKYNHJUKRTCJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123673
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123673
SCANS=6483
53.0774	79856.53125
53.596001	73234.34375
55.6413	75360.867188
58.321999	85376.5625
67.0541	132509.5
69.033203	265133.3125
71.012703	118044.296875
81.636398	78968.40625
95.048897	212448.796875
123.0439	388219.3125
126.030899	8097766.0
126.042397	457950.90625
141.054398	4825675.0
141.067596	247925.796875
141.688202	81224.351562
156.845093	97028.117188
165.128403	84258.882812
195.171997	85340.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123675
PEPMASS=141.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl maltol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1c(c(=O)cco1)O
INCHI=InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
INCHIAUX=YIKYNHJUKRTCJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123675
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123675
SCANS=6484
67.054199	190164.0
69.033203	266337.0
79.163399	111902.0
95.049103	194765.296875
123.044098	312274.90625
125.023201	101298.703125
126.0308	8516856.0
126.042297	494371.90625
126.046898	308050.90625
138.826294	92591.640625
141.054306	5692319.0
141.067398	259532.5
173.496307	285413.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123676
PEPMASS=141.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1c(c(=O)cco1)O
INCHI=InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
INCHIAUX=YIKYNHJUKRTCJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123676
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123676
SCANS=6485
52.030602	356250.59375
55.015202	90766.273438
55.017601	1666975.0
56.025501	303764.8125
57.0336	95789.992188
61.752399	71733.90625
65.038399	98821.203125
67.053902	340906.40625
68.996803	307317.5
69.033203	585572.8125
70.041	382552.6875
70.9347	141468.40625
71.012398	4821546.0
71.092598	88816.09375
80.025299	129610.5
80.395203	79644.398438
95.049004	147839.59375
97.028099	1093360.0
98.035896	716587.3125
120.990303	75290.601562
123.043999	88990.046875
125.847603	283434.8125
126.0308	14645880.0
126.220001	197027.703125
135.114502	88858.117188
140.8255	137836.0
140.837296	374935.1875
141.054199	22541540.0
141.279007	310827.5
152.637894	83962.226562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123678
PEPMASS=141.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1c(c(=O)cco1)O
INCHI=InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
INCHIAUX=YIKYNHJUKRTCJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123678
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123678
SCANS=6486
52.030499	398953.40625
55.0177	1989789.0
56.025501	329160.3125
57.033501	158674.796875
65.038399	143840.796875
67.054001	363432.8125
68.996902	385168.0
69.033302	743346.625
70.0411	440362.6875
71.012497	5588939.0
78.668404	76466.023438
79.530296	80415.40625
80.025398	174563.09375
94.417999	83638.007812
95.048698	182883.90625
97.028099	1449487.0
98.035797	660943.5
123.0438	83565.0625
126.030899	15868970.0
129.291199	74265.539062
139.038498	80828.117188
141.054306	28415100.0
178.395004	73563.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123680
PEPMASS=141.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1c(c(=O)cco1)O
INCHI=InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
INCHIAUX=YIKYNHJUKRTCJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123680
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123680
SCANS=6487
52.030499	505945.09375
55.0177	1725601.0
56.025501	440608.59375
57.033298	196835.703125
67.054001	375535.3125
68.996803	382895.1875
69.033203	720007.3125
70.041	461425.90625
70.741798	87136.4375
71.012497	5381755.0
75.462898	70468.9375
80.025398	195402.703125
89.156601	73790.84375
95.048698	134890.09375
97.028099	1347418.0
98.036003	729663.125
117.007599	79470.15625
123.043701	118979.898438
126.030899	15464650.0
141.054306	25624340.0
173.497101	95102.132812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123682
PEPMASS=141.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1c(c(=O)cco1)O
INCHI=InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
INCHIAUX=YIKYNHJUKRTCJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123682
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123682
SCANS=6488
51.022999	75511.25
52.030499	348022.5
54.009899	100380.296875
55.015202	97664.09375
55.017601	1702773.0
56.025501	473190.6875
57.033401	123707.703125
65.0383	113668.796875
67.054001	299986.3125
68.996696	352434.3125
69.033203	604476.8125
70.041	440562.8125
71.012398	5035358.0
80.025002	105666.0
95.048897	157799.5
97.028099	1110134.0
98.035797	867208.3125
123.043404	79129.03125
126.0308	14826920.0
141.054199	22817690.0
163.231705	74929.476562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123685
PEPMASS=141.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl maltol - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1c(c(=O)cco1)O
INCHI=InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
INCHIAUX=YIKYNHJUKRTCJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123685
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123685
SCANS=6489
50.297699	61499.25
52.030602	266666.40625
53.713001	60307.0
54.921501	60332.859375
55.0177	1195641.0
56.0256	280211.59375
57.033298	87599.632812
65.0383	89293.273438
67.053902	263789.3125
68.996902	293569.90625
69.033203	430884.90625
70.041199	274728.09375
71.012497	3938841.0
80.025497	92787.570312
95.049103	124828.796875
97.028099	776544.8125
98.036003	519673.6875
123.043999	89220.84375
126.030998	10874360.0
126.806396	67563.789062
132.689499	60848.441406
141.054398	19235280.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123686
PEPMASS=141.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl maltol - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1c(c(=O)cco1)O
INCHI=InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
INCHIAUX=YIKYNHJUKRTCJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123686
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123686
SCANS=6490
66.298401	62781.660156
126.030899	467751.8125
141.054306	156189.203125
162.696899	60751.128906
202.096207	333.589996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123688
PEPMASS=156.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ARECOLINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC=C(C1)C(=O)OC
INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123688
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123688
SCANS=6491
53.038601	9536.639648
54.164799	3880.310059
54.620602	3438.419922
55.793999	3239.689941
56.728699	3044.340088
59.049198	4855.379883
59.2113	3415.719971
67.095001	3628.409912
81.033798	6226.259766
86.941597	3268.050049
97.007301	9805.660156
97.013802	3982.47998
99.002899	12656.849609
102.501297	3970.600098
111.890404	4166.850098
113.019501	6763.910156
113.059601	6960.25
124.075996	8481.790039
131.982101	3958.26001
137.719803	3813.52002
142.017593	6501.919922
146.223801	4998.399902
156.1017	653968.375
156.117294	30843.179688
156.123795	18746.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123690
PEPMASS=156.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ARECOLINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC=C(C1)C(=O)OC
INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123690
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123690
SCANS=6492
53.038601	8681.730469
62.080399	4326.72998
81.033897	4547.029785
97.007797	9420.349609
99.002998	9832.719727
113.0187	6289.620117
113.060204	8591.599609
114.023102	5619.850098
124.075897	6188.680176
142.017303	4974.100098
142.219193	5220.939941
145.998093	5659.439941
146.227493	6674.47998
156.101593	636875.6875
156.117096	28312.140625
156.123795	18545.539062
167.174393	4697.72998
173.477295	5980.029785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123692
PEPMASS=156.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ARECOLINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC=C(C1)C(=O)OC
INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123692
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123692
SCANS=6493
53.038502	10858.950195
64.941399	3983.699951
81.033501	5509.919922
97.007599	8953.339844
99.0028	11248.429688
102.068001	3306.899902
111.738701	3510.23999
113.018501	9827.429688
113.059196	10188.429688
124.075897	7317.790039
131.982803	5292.689941
145.998306	4934.950195
146.203903	7810.370117
156.101807	636597.6875
156.117294	26490.800781
156.123993	19195.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123694
PEPMASS=156.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ARECOLINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC=C(C1)C(=O)OC
INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123694
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123694
SCANS=6494
52.137199	4405.310059
52.441101	4054.25
53.0387	7950.709961
64.927399	5292.430176
81.033501	6504.850098
82.699898	4034.25
83.817001	4323.049805
97.007401	11757.349609
99.003197	9394.230469
100.459503	5055.490234
112.137802	3786.530029
113.019203	6921.680176
113.059303	12555.030273
124.075798	8311.75
128.677795	4227.77002
131.981598	4903.759766
146.196899	5754.310059
156.101807	653270.5
156.117401	30351.070312
156.123795	20334.099609
157.878998	4345.899902
168.780701	3998.679932
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123696
PEPMASS=156.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ARECOLINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC=C(C1)C(=O)OC
INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123696
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123696
SCANS=6495
50.695499	4093.77002
53.038601	6064.859863
55.5564	4183.410156
68.586098	5469.779785
71.292603	4542.819824
77.228996	4759.450195
81.0336	9797.509766
85.372398	4217.830078
97.007797	10072.049805
99.002998	7159.959961
112.813301	5495.620117
113.018997	10260.419922
113.059196	12809.160156
114.022797	7361.100098
124.076599	6190.910156
131.981995	5348.600098
133.525497	5135.720215
145.998093	8293.599609
156.101807	662786.3125
156.123993	20913.439453
173.477707	10228.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123698
PEPMASS=156.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ARECOLINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC=C(C1)C(=O)OC
INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123698
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123698
SCANS=6496
56.1045	397051.1875
58.073502	445665.3125
81.007401	383456.8125
113.059502	1624745.0
124.0755	3240393.0
156.102203	767006.375
177.268494	379023.3125
182.925797	451806.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123700
PEPMASS=156.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ARECOLINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC=C(C1)C(=O)OC
INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123700
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123700
SCANS=6497
50.090698	421858.1875
68.786003	469566.0
77.3302	412465.6875
97.999901	565843.3125
113.059402	1547823.0
124.075302	3593093.0
156.102203	893685.375
189.121399	484669.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123702
PEPMASS=156.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ARECOLINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC=C(C1)C(=O)OC
INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123702
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123702
SCANS=6498
53.038399	2810320.0
59.048801	1437295.0
72.979599	1194435.0
81.032997	2433446.0
92.860802	1216405.0
113.059502	2933771.0
124.075302	2041844.0
129.360001	1133985.0
156.101593	93116280.0
173.498505	1355036.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123704
PEPMASS=156.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ARECOLINE - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC=C(C1)C(=O)OC
INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123704
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123704
SCANS=6499
51.2132	1153530.0
53.038399	4405998.0
54.875301	1221184.0
59.049	1219243.0
77.242996	1239653.0
79.657799	1443015.0
81.033096	2614911.0
103.854797	1317301.0
113.059303	2910384.0
118.295097	1447914.0
124.075302	1376600.0
129.667892	1340705.0
152.401794	1354341.0
156.1017	104138704.0
194.540604	1274198.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123706
PEPMASS=156.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ARECOLINE - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC=C(C1)C(=O)OC
INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123706
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123706
SCANS=6500
56.608299	1199652.0
113.059799	3082146.0
121.6147	1174994.0
124.075897	9293914.0
128.497803	1225455.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123707
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123707
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123707
SCANS=6501
50.015499	74597.953125
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125.059097	61213.800781
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142.065201	5149251.0
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143.072906	33987820.0
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144.044205	257225.203125
144.080704	4895451.0
144.094696	251732.796875
144.100601	188577.40625
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146.060104	497294.5
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146.096405	693117.375
147.067993	1100016.0
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147.094696	104683.601562
148.075699	438227.8125
155.060501	682416.875
156.080704	94776.90625
158.060104	4034922.0
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159.067902	72105512.0
159.084305	3169695.0
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162.0914	840521.375
170.070908	240809.40625
172.076294	177311.703125
173.083801	1402757.0
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174.0914	202999200.0
174.109802	8620930.0
174.117798	6235006.0
191.118607	177308.796875
202.078003	936.130005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123709
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123709
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123709
SCANS=6502
50.015499	63699.710938
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191.118393	266795.09375
202.078201	1037.619995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123711
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123711
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123711
SCANS=6503
51.023102	120479.203125
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174.109497	9437595.0
174.117401	6462917.0
174.763794	87560.820312
191.118103	191291.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123713
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123713
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123713
SCANS=6504
50.015598	50215.980469
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148.0755	302378.3125
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158.059906	3037922.0
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173.101105	66801.601562
174.091202	166198208.0
174.109695	6684587.0
174.117706	5065010.0
191.118393	188087.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123715
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123715
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123715
SCANS=6505
50.0154	53544.429688
51.023201	107109.796875
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91.060799	170844.0
92.025803	32321.460938
95.048599	258940.796875
102.045799	61557.109375
103.041901	42283.210938
103.053703	463114.8125
104.048897	325406.6875
104.061401	920704.3125
104.070198	84020.65625
105.044098	90468.046875
105.056702	1754723.0
105.065498	129232.898438
105.069397	77614.09375
106.040398	45779.140625
106.064598	80416.023438
107.048302	224081.703125
108.056396	258424.203125
114.046097	75926.007812
115.053596	5298318.0
115.063698	365308.0
115.067802	195815.5
116.049004	483271.1875
116.061401	737895.1875
116.071198	57078.261719
117.056801	1330359.0
117.069199	2195885.0
117.079002	146429.703125
118.064499	560481.375
119.048798	44758.269531
119.072197	57060.289062
119.084999	117745.601562
121.0644	194710.703125
127.053802	87917.632812
128.048904	152750.796875
128.061295	219986.09375
129.056793	189474.703125
129.069199	332195.0
130.064499	29148960.0
130.076401	1722499.0
130.081604	988563.0
131.072296	37876392.0
131.084503	2154932.0
131.0896	1284953.0
132.0439	747697.625
132.056305	1161547.0
132.080093	117695.601562
133.051498	583465.3125
133.063705	86706.429688
134.059097	245447.5
135.080002	61161.101562
140.048996	225328.09375
141.056702	286189.8125
142.064606	3323735.0
142.078506	154137.5
143.072296	23263640.0
143.086395	1115735.0
143.091995	718389.3125
144.043198	145723.703125
144.0802	3470456.0
144.094193	170145.203125
144.100006	136651.296875
145.064102	487034.0
146.059601	293874.40625
146.0728	80369.4375
146.095795	489859.6875
147.067307	729077.875
147.080093	1368625.0
147.093994	88711.21875
148.075195	255694.0
155.059799	497544.09375
156.080093	78531.476562
158.059494	2616460.0
158.075394	89226.023438
159.0672	49698800.0
159.083694	2084587.0
159.0905	1452520.0
160.075104	804661.875
162.090698	690887.8125
170.070496	180411.796875
172.075699	145651.5
173.083099	970970.875
174.090698	148468096.0
174.109207	5954834.0
174.117096	4469638.0
175.093399	53989.601562
191.117294	187854.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123717
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123717
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123717
SCANS=6506
50.0159	9089.69043
51.023499	10660.459961
52.0187	15530.509766
55.8451	8363.160156
59.136101	8191.680176
63.023602	21317.589844
77.039902	16247.75
78.0466	12022.580078
80.359398	12880.929688
80.364899	9680.219727
80.367302	7196.939941
115.056198	13720.19043
130.066193	81626.296875
131.0746	16992.259766
143.0746	22922.160156
148.075806	25302.529297
159.068405	88293.796875
162.091995	29190.230469
172.076996	23683.900391
173.082794	25805.880859
173.423004	35464.460938
174.091293	74589856.0
174.109802	3051179.0
174.117905	2209454.0
174.764008	32613.939453
191.117996	7321384.0
191.138901	271568.8125
191.148499	214401.796875
202.078506	1118.920044
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123719
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123719
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123719
SCANS=6507
51.023102	41839.269531
63.0229	50566.980469
68.878304	37473.589844
77.0392	41799.609375
80.462898	52927.050781
130.065994	256658.296875
148.074905	143192.09375
159.068405	277126.1875
162.091202	137162.0
172.075897	90260.75
173.422302	79929.210938
174.091003	261087600.0
191.117905	2480276.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123721
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123721
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123721
SCANS=6508
64.394501	50069.441406
130.066406	209641.203125
139.003494	68648.328125
148.076096	106676.0
159.068802	240323.703125
162.091293	109012.796875
172.076599	99996.8125
173.423706	151777.40625
173.475998	105872.796875
174.091003	206894304.0
174.109604	7914796.0
174.117706	6129804.0
174.764404	96521.632812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123722
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123722
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123722
SCANS=6509
50.015301	13986.929688
51.0229	32876.019531
56.049198	52529.960938
63.023102	29851.179688
65.038399	63878.03125
67.041702	16730.169922
77.038498	97413.15625
78.045998	448188.59375
79.053802	64315.699219
80.049103	46673.25
81.056801	37762.988281
85.201897	17220.119141
89.0383	101145.601562
89.345901	17836.720703
90.045998	176625.90625
91.053802	1377180.0
92.025703	18671.929688
95.048698	143871.5
102.046501	40734.128906
103.041901	29996.199219
103.053802	371790.8125
104.049103	246520.40625
104.061699	709148.125
105.044098	34209.609375
105.0569	1373971.0
105.069801	62517.578125
106.0411	33167.699219
106.064796	33215.730469
107.048698	182108.90625
108.056602	157843.296875
114.045898	66134.398438
115.053703	3687148.0
116.040497	21451.550781
116.049103	360565.0
116.0616	472570.0
117.0569	832050.3125
117.069397	1284376.0
118.064598	365360.90625
119.0728	69018.25
119.085098	136129.703125
121.064499	132674.0
127.053902	149166.796875
128.049393	94401.960938
128.061798	131121.796875
129.057098	132646.203125
129.069504	172290.90625
130.064697	16587110.0
131.072495	20856540.0
132.0439	359617.8125
132.056503	586498.375
132.080994	34413.359375
133.051697	324613.0
133.063797	33151.230469
134.059601	153866.90625
135.079193	25801.019531
140.049103	168612.40625
141.056793	162972.296875
142.0392	17457.849609
142.064697	1901033.0
143.072403	12053940.0
144.044098	98242.78125
144.080307	1706491.0
145.052307	27593.060547
145.064301	255087.40625
145.087494	24274.380859
146.059601	151881.40625
146.084106	18111.75
146.095993	236291.40625
147.067307	393187.40625
147.080093	667307.625
148.075302	130457.398438
155.060196	136291.203125
156.080093	28198.289062
158.059692	1248315.0
158.519394	18954.060547
159.067398	21999260.0
159.615097	19048.230469
160.074997	324711.40625
162.090897	253094.203125
172.0755	47444.339844
173.083206	385542.59375
173.464996	34087.050781
174.090805	51835100.0
174.719498	25479.810547
175.093094	21908.960938
202.076797	481.399994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123724
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123724
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123724
SCANS=6510
50.015598	21667.25
55.017502	18621.480469
56.049301	43858.550781
63.023201	34233.429688
65.038498	63885.25
67.041801	21116.759766
70.577103	14641.660156
77.038597	108562.898438
78.041603	31970.539062
78.046097	458854.6875
79.041496	25424.050781
79.053902	90724.75
80.049301	50904.691406
81.057098	30461.380859
89.038498	91599.953125
90.046204	188036.40625
91.053902	1495985.0
92.025703	20515.539062
93.057404	16807.660156
95.048798	138926.0
95.608704	21260.939453
102.046501	42610.660156
103.041901	34395.328125
103.053902	437727.6875
104.049301	238760.5
104.061798	732183.8125
105.043999	41960.410156
105.056999	1453782.0
105.069397	42134.640625
106.041298	34561.570312
106.064903	35476.789062
107.048897	173630.0
108.056602	162800.5
114.045898	60744.140625
115.053902	3871761.0
116.049202	390668.59375
116.061699	530702.125
117.056999	929976.125
117.069504	1351516.0
117.078201	20367.820312
117.079597	29130.529297
118.042	25979.839844
118.064697	369950.3125
119.050003	38088.398438
119.072701	78581.546875
119.085197	94825.65625
121.064499	127588.0
127.054001	179706.59375
128.0495	122097.101562
128.061905	110163.296875
129.057404	92792.289062
129.069702	161204.59375
130.064896	18028710.0
131.072693	21694200.0
132.044098	407719.8125
132.056595	692093.875
132.0811	51548.621094
133.041306	28466.710938
133.051895	353756.8125
133.063995	37559.378906
134.059799	157332.203125
135.079605	24006.380859
140.049194	151502.40625
141.057007	151110.5
142.064896	1862361.0
143.072601	12384850.0
144.044006	110676.5
144.080399	1635122.0
145.064499	247166.796875
146.059998	163451.296875
146.096298	223014.0
147.067505	339847.59375
147.080307	645427.1875
148.0755	130607.601562
155.060303	167019.5
156.080505	25387.720703
158.059998	1298539.0
159.067703	22762900.0
160.0755	350221.1875
162.091095	246708.0
170.070496	34433.53125
172.075302	30663.359375
173.083405	426592.59375
173.464294	43940.699219
174.091095	54229352.0
174.722198	38149.949219
175.093704	34820.269531
202.076797	446.73999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123726
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123726
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123726
SCANS=6511
50.0158	14979.009766
51.0233	25944.820312
52.528301	17667.199219
56.049702	57539.878906
63.023701	24198.130859
65.038803	78713.226562
77.039001	99963.109375
78.0466	484911.1875
79.054604	64890.460938
80.049698	51514.421875
81.057404	45688.441406
89.039001	109857.203125
90.0467	181885.5
91.054398	1570959.0
94.065903	19232.990234
95.0494	161254.0
96.145798	16133.580078
102.047096	34794.191406
103.042397	35647.050781
103.054604	417535.5
104.049698	255041.5
104.062401	690180.625
105.044502	57891.160156
105.057602	1424412.0
105.070503	43485.640625
106.042297	26676.490234
106.065697	44903.769531
107.0495	197317.703125
108.057198	149418.296875
114.0467	47078.761719
115.054497	3811016.0
116.049797	380215.59375
116.062302	510440.6875
117.057701	921625.1875
117.070099	1433850.0
117.077797	24915.099609
118.065399	423071.8125
119.050797	24985.859375
119.073502	92967.15625
119.0858	117252.601562
121.065002	109183.203125
127.054604	189028.90625
128.050201	83732.273438
128.062393	140693.296875
129.0578	102291.898438
129.070297	184875.0
130.065506	17590870.0
131.049805	521342.90625
131.073196	21697360.0
132.044693	409112.09375
132.057205	653416.3125
132.080902	52627.679688
133.052505	325504.40625
133.064194	28013.060547
134.060394	133930.703125
135.065903	17570.400391
135.080399	46181.679688
140.049805	161034.5
141.057495	179389.5
142.065399	1980162.0
143.073196	12357720.0
144.044693	96487.007812
144.080994	1778675.0
145.065094	220770.703125
145.088699	20560.119141
146.060394	190086.5
146.096802	252254.796875
147.067993	367457.5
147.080795	683129.625
148.075897	114601.203125
155.061005	151427.40625
156.080399	32812.320312
158.060501	1280537.0
159.068207	23108870.0
160.075897	354929.59375
162.091705	267474.0
170.071106	27575.029297
172.076294	69186.523438
173.083893	390110.09375
173.459595	24390.789062
174.091599	56156960.0
174.727402	19612.599609
175.093597	33229.738281
202.077194	450.410004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123728
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123728
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123728
SCANS=6512
50.015598	21068.869141
51.0233	25736.529297
56.0495	50534.160156
62.5051	14354.129883
63.023399	22252.880859
65.038597	54538.789062
67.041901	17383.230469
67.896301	16303.019531
77.038803	95218.132812
78.046402	497839.0
79.041603	28888.050781
79.0541	53800.671875
80.049599	47485.199219
81.057404	44829.589844
89.038696	113674.796875
90.046402	197702.796875
91.054199	1492283.0
95.049004	177927.796875
102.0467	42556.0
103.042	27983.230469
103.054199	430399.0
104.0495	245253.296875
104.061996	726779.8125
105.033203	34358.058594
105.044502	65039.449219
105.057297	1438288.0
105.070099	54092.628906
106.041298	32799.089844
106.0653	40638.460938
107.049103	211281.0
108.056999	183216.296875
114.046501	26580.929688
115.054199	3812259.0
116.0495	350764.3125
116.061996	507962.3125
117.057404	984883.3125
117.069801	1409469.0
117.077499	20601.480469
117.079803	26912.849609
118.065102	393147.5
119.049103	20911.259766
119.072998	55338.511719
119.085403	112872.703125
121.064697	121518.203125
125.060402	19084.529297
127.054298	135649.703125
128.049805	97088.179688
128.062103	110733.398438
129.057495	126421.601562
129.070007	190117.296875
129.653107	31271.480469
130.065201	17595070.0
130.478806	27786.660156
130.656204	38750.320312
131.049393	473480.8125
131.072906	21456860.0
131.4814	21931.580078
131.491699	31629.519531
132.044296	402112.40625
132.0569	604062.125
132.080704	34196.570312
133.0522	344813.6875
133.063995	24877.75
134.059998	155960.5
135.079697	39081.429688
140.0495	191264.296875
141.057205	196877.296875
142.065094	2034533.0
143.072906	12381360.0
144.044495	114624.5
144.080704	1652316.0
145.064896	241558.0
146.060196	184442.40625
146.096497	249251.40625
147.067795	381723.3125
147.080597	663478.125
148.075806	120652.898438
155.060593	154945.5
156.080399	27062.490234
158.060196	1339534.0
158.510895	31984.490234
158.524994	22809.380859
159.067902	22849970.0
159.614304	22625.550781
159.628494	35456.28125
160.075607	351160.09375
161.487396	15317.80957
162.0914	255689.0
170.070694	29378.140625
172.075806	51873.710938
173.083694	403822.40625
173.452194	84036.96875
173.470596	35063.960938
173.509995	43209.539062
174.091293	53878340.0
174.714905	34178.089844
174.733795	80163.242188
175.093903	33625.078125
202.077698	429.309998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123729
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123729
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123729
SCANS=6513
50.015499	22233.710938
51.023201	38912.230469
55.018002	18196.619141
56.0494	61472.609375
60.584099	20118.419922
63.023399	35206.890625
65.038498	72634.007812
77.038696	124177.898438
78.041801	30285.859375
78.046303	482256.3125
79.041801	23088.050781
79.0541	89542.023438
80.0494	44969.398438
81.057098	48153.621094
89.038803	119459.296875
89.269402	19963.669922
90.046402	204912.90625
91.054199	1543855.0
95.049004	173645.796875
102.0466	62958.949219
103.042297	25107.859375
103.054298	450099.40625
104.049599	242107.90625
104.062103	731717.6875
105.044502	66039.726562
105.057297	1504270.0
106.041397	48957.691406
106.064903	42830.269531
107.049202	205846.09375
108.0569	195947.796875
114.046303	44963.160156
115.054199	4097389.0
116.0495	442544.1875
116.061996	586304.8125
117.057297	998597.625
117.069801	1526745.0
117.0783	20710.529297
117.080002	31881.369141
118.065102	471427.3125
119.049599	27134.570312
119.073097	92789.546875
119.085503	140606.296875
121.064903	132878.296875
127.054199	180080.703125
128.049698	82513.570312
128.062195	139873.0
129.057602	132404.59375
129.070007	221262.40625
129.651993	31669.310547
129.661606	39937.820312
130.065308	19624200.0
130.470795	28111.980469
130.480194	26011.410156
130.654404	26489.349609
130.664597	36063.359375
131.072998	24781610.0
131.483398	34642.878906
131.493301	22146.25
132.044403	427196.09375
132.057007	706979.875
132.081299	52942.859375
133.052307	380270.0
133.064102	38532.808594
134.060104	159135.59375
135.079803	34863.289062
140.049606	162685.796875
141.057297	191310.203125
142.065308	2246674.0
143.072998	14182750.0
144.044693	120344.898438
144.080795	1920356.0
145.064896	264545.59375
146.060303	205998.703125
146.096603	299154.0
147.067902	423841.5
147.080597	762028.1875
148.075897	163586.40625
155.060699	152828.796875
156.080399	21089.240234
157.064896	30822.490234
158.060303	1436081.0
158.522202	41171.550781
159.0681	25468670.0
159.616104	36059.050781
159.632095	36864.308594
160.075699	380137.1875
162.091507	259617.59375
172.075897	70283.742188
173.083801	433217.40625
173.449997	36907.148438
173.468597	87450.929688
174.091507	59322008.0
174.718307	83892.703125
174.737198	36715.710938
175.093903	40092.75
202.078003	490.910004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123731
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123731
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123731
SCANS=6514
89.476196	10491.669922
93.581902	11487.980469
95.841904	11902.769531
96.705704	13100.450195
130.065796	30597.830078
148.076202	22290.390625
159.068695	64665.550781
173.451401	62957.808594
173.470993	45630.769531
174.091507	50924420.0
174.715302	44118.488281
174.735199	59673.25
191.118393	173026.90625
192.121399	25739.640625
202.077606	869.450012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123733
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123733
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123733
SCANS=6515
77.986603	10581.209961
130.066299	48949.148438
148.076599	22197.539062
159.069	38074.660156
172.076294	13772.219727
173.449493	39970.910156
173.468597	53861.699219
174.091293	50104320.0
174.717499	61359.359375
174.736801	36856.648438
175.093704	22884.869141
191.118103	725903.5
192.121094	18057.339844
202.077896	861.719971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123735
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123735
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123735
SCANS=6516
55.6623	11494.200195
130.065598	35708.21875
143.072998	13566.110352
148.076004	33123.070312
159.069107	50717.859375
172.076508	21925.330078
173.083801	19330.359375
173.450699	52374.851562
173.469803	40374.851562
174.091095	59028720.0
174.715302	44952.351562
174.735397	49738.929688
175.092804	18565.759766
191.117905	438445.09375
192.121704	21504.929688
202.077606	979.840027
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123737
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123737
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123737
SCANS=6517
52.819801	16546.669922
59.2435	13402.790039
100.002197	16170.330078
130.065903	51255.269531
137.345001	19084.830078
148.075394	56123.851562
159.068695	61964.800781
173.082703	16785.509766
173.465897	32040.210938
174.091095	64530792.0
174.720001	33235.449219
175.093399	30649.910156
191.117905	128148.796875
192.121399	34481.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123738
PEPMASS=191.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=5-Methoxytryptamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CCN
INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123738
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123738
SCANS=6518
53.985298	15074.5
130.065704	40456.128906
148.076202	27135.570312
159.068497	65012.039062
173.0858	15794.769531
173.449799	56336.988281
173.468796	72517.882812
174.091293	67474312.0
174.7173	74989.078125
174.736694	54608.921875
175.093002	19301.050781
191.118195	394833.40625
192.121399	34678.171875
202.077805	946.030029
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123740
PEPMASS=281.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ipriflavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)Oc1ccc2c(c1)occ(c2=O)c3ccccc3
INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123740
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123740
SCANS=6519
55.017601	17801030.0
56.411098	2691661.0
65.0382	11657400.0
68.997002	6248178.0
81.033401	6725741.0
92.547997	3209015.0
95.048798	12536120.0
103.053802	46427128.0
105.033401	10568700.0
105.044701	5713517.0
111.043602	8132545.0
115.053902	19907260.0
118.040901	9161239.0
121.039597	8952522.0
128.061798	5081263.0
129.069504	16951720.0
133.028198	27260320.0
137.022995	113943800.0
141.069504	42323340.0
144.454605	3304570.0
153.069595	91199360.0
154.077301	17558290.0
155.085205	131260496.0
164.062897	4032150.0
165.069595	330821408.0
165.093704	9318759.0
166.077103	5445070.0
168.056702	18269850.0
169.064697	5185907.0
181.064606	41477580.0
182.072205	21881530.0
183.080093	385189184.0
189.371002	3023345.0
191.477203	2988009.0
193.075806	59222060.0
211.074997	20498690.0
221.060699	4591686.0
237.058594	3179735.0
238.063293	4589201.0
239.070206	2897939968.0
263.039093	3278380.0
263.764709	3632910.0
266.706787	3423452.0
281.11731	934904832.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123742
PEPMASS=281.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ipriflavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)Oc1ccc2c(c1)occ(c2=O)c3ccccc3
INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123742
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123742
SCANS=6520
55.017601	31022440.0
65.038498	15374460.0
68.997002	7202688.0
73.120499	6694907.0
95.048798	19403660.0
103.053902	77310440.0
105.033401	18323120.0
105.045097	13364230.0
111.044197	13523470.0
111.864098	5793514.0
115.053902	36106700.0
118.041702	15150380.0
121.039597	12986710.0
128.062195	7615495.0
129.069504	20047630.0
133.027893	37669312.0
137.022995	177728800.0
141.069595	49119880.0
152.0625	9706662.0
153.069595	132994200.0
153.084702	6807440.0
154.077393	27754780.0
154.090103	6859113.0
155.062103	6577635.0
155.085297	176777296.0
164.062607	5873662.0
165.069595	509625600.0
166.078293	6289573.0
168.057007	26756390.0
168.072296	8202569.0
169.065002	6703630.0
181.064499	62166480.0
182.072693	40191700.0
183.0802	544549376.0
193.075806	80729424.0
210.067001	6342550.0
211.075394	22944230.0
222.660797	6791483.0
239.070206	4001718016.0
275.084412	6118193.0
280.393188	7116242.0
281.117401	1313890944.0
289.271698	6566234.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123744
PEPMASS=281.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ipriflavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)Oc1ccc2c(c1)occ(c2=O)c3ccccc3
INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123744
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123744
SCANS=6521
55.017799	32957230.0
60.513901	7931316.0
65.038696	15058890.0
68.9972	9685757.0
80.846199	8959381.0
81.033401	13950740.0
87.244698	7728582.0
95.049301	18236910.0
98.0317	7237399.0
103.054001	73844816.0
105.033501	15579890.0
105.0448	9847592.0
107.452904	8276287.0
111.044098	19230490.0
114.168503	8445907.0
115.054001	32291920.0
115.062302	7314141.0
118.041298	15682560.0
121.039902	10868410.0
129.069794	17359060.0
133.028198	43700992.0
137.023102	158690592.0
141.069595	48543512.0
152.062607	9165510.0
153.069794	130775504.0
154.077606	28795440.0
155.085403	156738096.0
165.069794	507888800.0
168.057297	26803360.0
181.064804	65883080.0
182.072601	27608530.0
183.080399	510607616.0
193.076004	84300176.0
211.075607	36838740.0
221.060806	11179170.0
239.070496	3949825024.0
240.075104	11686150.0
281.117706	1304691968.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123745
PEPMASS=281.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ipriflavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)Oc1ccc2c(c1)occ(c2=O)c3ccccc3
INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123745
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123745
SCANS=6522
52.191502	9023581.0
55.0177	22053600.0
65.038803	12936820.0
65.9991	9163004.0
68.997398	8433069.0
69.306099	8104422.0
93.112503	7750642.0
95.0495	12442910.0
103.054001	60804640.0
105.034203	9816748.0
111.043602	10208410.0
115.054298	21330150.0
121.039597	11550390.0
133.029007	25007640.0
137.023193	100222200.0
141.069504	37111048.0
143.896393	9627355.0
153.069794	92767952.0
154.079102	16884530.0
155.085297	112584304.0
155.147202	8033552.0
157.122803	9752197.0
165.069901	337806112.0
168.058105	18033420.0
173.4729	16668550.0
181.065002	49175140.0
182.072403	25211500.0
183.080399	353898688.0
193.075897	63557160.0
193.381607	8797105.0
211.077301	18807880.0
239.070496	3065152000.0
281.117798	1006968000.0
281.155792	17438970.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123747
PEPMASS=281.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ipriflavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)Oc1ccc2c(c1)occ(c2=O)c3ccccc3
INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123747
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123747
SCANS=6523
55.017899	9118794.0
63.726799	6704496.0
103.054604	14885870.0
103.130302	7056198.0
115.054604	14844940.0
133.027802	12132120.0
137.022903	52659600.0
141.070099	8266652.0
153.069595	36229280.0
155.085403	45820560.0
165.069595	132599504.0
181.064804	23480930.0
183.080093	151371904.0
193.075897	23985640.0
203.213898	7251175.0
211.0737	9146775.0
239.070297	1341398016.0
239.112793	35398448.0
249.836197	8132423.0
281.117401	468290592.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123748
PEPMASS=281.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ipriflavone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)Oc1ccc2c(c1)occ(c2=O)c3ccccc3
INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123748
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123748
SCANS=6524
74.659698	1168590.0
77.039703	2922484.0
79.168602	1205673.0
79.522697	1039105.0
88.840797	1165080.0
103.056198	1343536.0
122.146698	1173050.0
173.497696	2481650.0
180.548599	1209313.0
237.054993	2087340.0
238.062302	2222908.0
239.070404	3313476096.0
281.117706	96901024.0
282.121399	5014339.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123750
PEPMASS=281.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ipriflavone - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)Oc1ccc2c(c1)occ(c2=O)c3ccccc3
INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123750
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123750
SCANS=6525
73.441101	8535801.0
74.1194	8531061.0
79.644402	10902130.0
81.113899	8307438.0
83.970596	7289578.0
132.977097	10123140.0
138.409607	8587634.0
239.070404	4530662912.0
281.117706	40119408.0
286.393707	8032367.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123752
PEPMASS=281.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ipriflavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)Oc1ccc2c(c1)occ(c2=O)c3ccccc3
INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123752
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123752
SCANS=6526
54.523701	7920.790039
55.017899	77526.796875
55.570999	10376.269531
65.038498	34547.78125
68.997101	22018.650391
81.033401	28852.919922
90.046501	13467.730469
93.033401	10297.709961
95.049004	26257.849609
103.0541	144079.09375
105.033401	24175.849609
105.044502	15730.469727
111.043999	22441.589844
115.053902	55217.230469
118.0411	37630.539062
121.039497	20846.289062
128.0625	9404.870117
129.069702	30324.199219
133.028305	68924.796875
137.023102	283640.40625
141.069702	89597.679688
153.069702	188486.09375
154.077393	46223.800781
155.085297	288595.1875
165.069595	658706.125
166.076599	9887.669922
168.056503	25421.390625
173.497696	8607.549805
181.0495	10662.55957
181.064499	70110.0625
182.072098	35425.960938
183.080093	629360.0
193.075699	58510.210938
211.075195	33054.589844
239.069794	2526284.0
240.074005	14539.870117
281.116791	371562.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123753
PEPMASS=281.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ipriflavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)Oc1ccc2c(c1)occ(c2=O)c3ccccc3
INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123753
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123753
SCANS=6527
52.191399	7535.310059
52.5952	7243.990234
55.017799	65095.371094
60.110699	8858.910156
65.038597	28844.140625
68.268303	7417.990234
68.997002	24914.279297
77.038597	17331.519531
81.033203	13495.519531
93.033203	10631.660156
95.049004	20099.330078
98.066399	7319.129883
101.678703	7764.879883
103.0541	159331.796875
105.033401	32052.529297
105.044601	19729.109375
106.901802	8466.080078
111.0438	20958.300781
115.0541	58485.25
115.811501	9898.330078
118.041	27073.210938
121.039398	13698.540039
128.430695	9296.820312
129.069504	22649.679688
129.177002	7778.140137
133.028305	64553.738281
133.860199	6802.470215
137.023193	266966.6875
141.069702	99453.8125
153.069794	175309.0
154.077698	47380.058594
155.085403	241053.40625
165.069702	662707.375
166.077103	19333.730469
168.056702	24764.820312
169.065094	8549.969727
181.064499	67965.90625
182.072296	27518.710938
183.080307	627644.125
193.075699	54718.578125
211.075699	22167.259766
239.070099	2319393.0
240.072998	14054.80957
281.117188	373622.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123755
PEPMASS=281.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ipriflavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)Oc1ccc2c(c1)occ(c2=O)c3ccccc3
INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123755
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123755
SCANS=6528
55.0177	85802.023438
57.160301	16167.419922
65.038399	25991.169922
65.7659	19020.720703
76.687897	20752.220703
81.033203	25712.869141
81.124298	17558.869141
95.048897	32691.400391
103.053802	132898.796875
105.0439	18821.039062
111.043701	26119.630859
115.053802	52556.398438
118.040901	24650.949219
129.069794	29077.349609
133.028305	81767.21875
137.022995	247704.703125
141.069595	85046.382812
153.069794	198407.5
154.077301	44498.089844
155.085297	271592.40625
160.988998	20461.419922
165.069595	658167.375
173.4991	18866.429688
181.064697	60258.078125
182.071396	50533.75
182.089294	21753.359375
183.0802	635401.8125
193.075699	90939.5625
238.588501	28283.199219
239.070099	2446449.0
239.565994	24688.369141
281.11731	369295.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123757
PEPMASS=281.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ipriflavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)Oc1ccc2c(c1)occ(c2=O)c3ccccc3
INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123757
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123757
SCANS=6529
55.017899	81929.71875
57.120098	18161.349609
65.038399	24834.300781
66.4356	19766.960938
68.997002	24407.560547
80.642899	19323.240234
81.033501	20312.810547
81.148201	18743.650391
95.049004	37066.410156
103.054199	160650.09375
105.033096	38573.238281
105.044403	24837.349609
111.043999	27094.320312
115.0541	62121.511719
118.0411	30243.699219
129.070297	22353.189453
133.028198	68390.90625
137.023193	269798.0
141.069794	85779.867188
153.069794	189410.203125
154.077698	58177.261719
155.085495	271870.90625
165.069901	669705.6875
168.056793	28185.980469
181.064301	81968.21875
182.072601	26669.679688
183.080399	586359.875
193.076401	64487.941406
210.348602	18149.0
217.951004	17680.289062
218.801895	19274.939453
239.070297	2655463.0
281.117493	395539.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123759
PEPMASS=281.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ipriflavone - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)Oc1ccc2c(c1)occ(c2=O)c3ccccc3
INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123759
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123759
SCANS=6530
54.199299	17299.609375
55.017601	60743.828125
57.0285	18816.839844
59.393299	21016.199219
65.038399	42076.488281
101.771301	19647.410156
103.054001	152313.296875
105.033203	38066.289062
111.044098	22195.550781
115.053802	51300.699219
118.041298	34856.269531
129.069702	26406.699219
133.028397	69611.023438
137.022995	249381.09375
140.148804	19817.050781
141.069397	82712.203125
153.069595	177697.296875
154.077606	36991.039062
155.085205	207523.5
165.069702	564736.625
165.388397	18227.039062
168.058105	23533.800781
181.064499	61466.378906
182.072495	30820.650391
183.0802	552229.625
193.076004	79158.679688
239.070297	2366040.0
281.117889	331389.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123760
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123760
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123760
SCANS=6531
70.028503	23341280.0
77.039497	3962989.0
88.039001	215698896.0
88.045799	20382790.0
91.053902	180286208.0
91.061096	15352640.0
93.069504	15433050.0
95.0494	4497081.0
98.023903	7237438.0
99.007797	6524863.0
103.053902	112423104.0
103.276703	4407039.0
118.064102	3197212.0
119.073196	9792239.0
120.080498	1545021056.0
120.091301	95634512.0
120.095596	51302580.0
121.064499	131974600.0
128.061905	4834251.0
129.069504	12067120.0
130.064896	116281200.0
131.048904	28738650.0
135.080994	8429381.0
144.080505	45671152.0
145.065094	7688791.0
146.060501	4018135.0
147.091293	12123780.0
154.064896	12761060.0
157.064606	19591440.0
163.075302	37855072.0
172.075607	58736140.0
173.475098	11090140.0
175.086502	181606896.0
176.070999	4897896.0
180.101807	609310080.0
180.121399	19927260.0
180.129593	18056520.0
182.059998	45055792.0
189.102905	7858210.0
190.086197	30437780.0
200.070694	168969504.0
203.082397	8810603.0
214.261993	3821245.0
217.097	45939460.0
218.081207	25198280.0
228.065399	18034780.0
235.107697	502377600.0
235.148804	13793690.0
242.408997	3676981.0
245.092194	47022648.0
260.09201	158096992.0
263.102692	20201070.0
264.847992	3956190.0
277.118805	48400440.0
295.129608	93572256.0
300.036194	3582455.0
305.658508	4289976.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123762
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123762
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123762
SCANS=6532
54.7122	5910338.0
69.050301	5025095.0
70.028503	25078500.0
84.410599	6286470.0
88.039001	239143200.0
88.045799	21782570.0
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263.102692	33039380.0
277.118713	63193600.0
295.129486	88957360.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123764
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
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INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123764
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123764
SCANS=6533
52.219002	5337977.0
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263.1026	20306920.0
277.118896	48728088.0
295.129486	91406656.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123766
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123766
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123766
SCANS=6534
67.783203	5561656.0
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93.07	12255040.0
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119.073402	16978810.0
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263.102814	13600710.0
273.028107	6426948.0
277.11911	46403100.0
295.129395	65286900.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123768
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123768
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123768
SCANS=6535
70.028397	22665180.0
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103.053902	97988224.0
113.608002	5590447.0
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120.080498	1407303040.0
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120.095703	46544860.0
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263.102905	23465070.0
277.118591	42436872.0
278.102386	7528143.0
295.129089	65685380.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123770
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123770
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123770
SCANS=6536
79.614197	728041.6875
87.075897	640684.8125
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278.102509	34789340.0
278.154907	1000502.0
295.129089	4607264.0
305.969604	676585.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123772
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123772
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123772
SCANS=6537
88.040901	8701108.0
101.409302	5208686.0
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120.081398	28806540.0
154.005997	5802720.0
180.101898	350609088.0
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210.907593	5872482.0
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235.107895	883975424.0
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263.102905	666974208.0
277.118713	2105528960.0
278.102386	63893672.0
295.130005	18102510.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123774
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123774
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123774
SCANS=6538
87.608902	6205276.0
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180.101807	302920288.0
183.309494	5614596.0
217.0979	16077030.0
235.107803	713778176.0
245.092194	444824896.0
246.077103	9091886.0
260.09201	249885200.0
263.102814	584862016.0
277.118713	1758457984.0
278.102386	51277192.0
295.129913	13899090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123776
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123776
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123776
SCANS=6539
76.690697	6642286.0
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277.118805	1275266048.0
278.102386	37201448.0
284.013214	5839623.0
295.129913	9529986.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123778
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123778
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123778
SCANS=6540
89.644699	4700102.0
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277.118805	693998976.0
278.102814	19904690.0
295.127289	5497149.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123780
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123780
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123780
SCANS=6541
53.882301	864207.875
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235.107498	20004920.0
245.0914	1517205.0
260.091309	2109932.0
277.119202	1090573.0
299.658386	1007881.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123781
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123781
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123781
SCANS=6542
51.272499	1013833.0
55.312099	991415.8125
70.028198	9105001.0
70.943901	1011798.0
78.977699	956314.8125
88.038803	43998340.0
91.053802	42005560.0
93.069298	4173440.0
95.0485	1198732.0
98.023102	2588307.0
99.007103	1011328.0
103.047096	1487084.0
103.053802	23497450.0
118.064796	1169676.0
119.072304	1465476.0
120.080299	297249312.0
121.0644	25838530.0
129.069199	2568688.0
130.064697	21245370.0
131.048706	8089182.0
144.0802	5998622.0
147.091904	2387712.0
154.064499	1966256.0
155.995499	1083094.0
157.064102	2499760.0
163.075104	5025639.0
172.0755	9200061.0
175.086197	29541840.0
180.101593	59970960.0
182.059402	4756735.0
189.101807	1164422.0
190.086197	4952504.0
200.070602	18012180.0
217.097198	2968823.0
218.080093	2146871.0
235.107697	22081310.0
245.093201	1289390.0
260.092499	3664580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123783
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123783
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123783
SCANS=6543
70.028099	6106296.0
75.208702	1437796.0
88.038696	45414840.0
91.053596	35067088.0
93.069298	3378449.0
97.988899	1046431.0
98.023201	2424423.0
99.007202	1206460.0
103.053596	19173620.0
112.699799	1116816.0
119.072502	2004163.0
120.080101	294599296.0
121.064102	26951740.0
126.985497	1760302.0
129.069107	1946598.0
130.064499	17717690.0
131.048599	7363952.0
144.080093	7612200.0
145.063507	1461827.0
147.0914	1622011.0
157.064194	2779648.0
163.074707	5821709.0
172.075195	8553795.0
173.496094	1249017.0
175.085907	27523910.0
180.101196	71836256.0
182.059006	5313576.0
183.160706	1080879.0
190.085495	4436257.0
200.070099	21240090.0
213.880203	1221408.0
217.096497	3149030.0
218.079407	1627399.0
235.107193	25341590.0
245.092499	2273337.0
260.09079	3864897.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123784
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123784
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123784
SCANS=6544
54.93	849366.625
62.469898	867832.5
64.823196	757190.875
66.713997	865383.375
70.028297	5761131.0
71.877899	875934.875
88.038803	37505820.0
91.053802	32092570.0
93.069702	2965202.0
98.0233	1537017.0
101.8032	951664.375
103.053802	16738330.0
119.072098	1647774.0
120.080299	243047904.0
121.0644	20716180.0
129.070007	1658912.0
130.064697	15613770.0
131.048996	5924474.0
135.079895	1422042.0
144.080307	5750044.0
145.063599	1033303.0
147.091293	2626716.0
154.064697	1110078.0
157.064697	2090601.0
163.074799	5307118.0
172.075394	7863199.0
173.496094	1722467.0
175.086197	23640110.0
180.101593	61814720.0
182.059601	4652557.0
189.102097	1554918.0
190.086594	2765797.0
200.070404	18736520.0
200.091293	1033747.0
217.097107	3089095.0
218.080597	997682.125
235.107605	24248150.0
260.091797	4849128.0
295.126709	1027075.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123786
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123786
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123786
SCANS=6545
65.842796	952107.125
66.394997	871031.125
69.821404	813124.1875
70.028397	5482922.0
88.039001	28504290.0
91.053902	18947090.0
93.069702	1269604.0
98.023499	1512215.0
103.054001	13040830.0
106.047401	903359.6875
119.073097	1279697.0
120.080498	176085792.0
121.064598	16668410.0
129.069305	1115855.0
130.064896	9849813.0
131.048996	3981604.0
137.821594	888485.625
144.080399	4629749.0
147.092407	1164597.0
154.066406	1481294.0
157.064606	1295383.0
163.075104	2531629.0
172.0755	4448524.0
173.498001	1309594.0
175.086502	15940460.0
180.102005	34408100.0
182.060593	2855966.0
189.102493	1095453.0
190.086304	2742698.0
200.070908	11154980.0
217.097107	2055327.0
218.080902	1264172.0
235.108002	13696090.0
251.760895	979441.1875
260.091492	972387.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123788
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123788
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123788
SCANS=6546
120.081398	1915892.0
150.838196	503988.59375
180.101898	44563328.0
217.097305	1608489.0
232.795105	600247.875
235.107697	96118224.0
245.092102	58602820.0
246.075302	730636.6875
249.123199	1233780.0
260.091888	37518600.0
263.078003	871152.125
263.102692	84257664.0
277.118408	268792512.0
278.102386	7306533.0
289.882904	559976.375
295.128906	1743971.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123790
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123790
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123790
SCANS=6547
120.0812	3071731.0
128.597107	884720.375
159.595398	947075.875
173.518005	1894784.0
180.101807	54766968.0
217.097	2849838.0
235.107605	131955696.0
245.091904	74608008.0
246.076004	1684970.0
249.123306	2380568.0
260.091614	45640400.0
263.1026	110586400.0
277.118286	337464608.0
278.102112	10225260.0
295.130707	1994098.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123792
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123792
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123792
SCANS=6548
77.6362	914328.625
81.375397	948438.125
97.730598	981484.8125
120.081497	4574834.0
127.056099	1016690.0
145.067398	898780.375
180.101898	59647592.0
206.813293	1097006.0
217.097198	3908400.0
230.168793	1169939.0
235.107895	135090400.0
245.092194	84015632.0
249.124496	2518955.0
260.091888	50308620.0
263.102905	120953800.0
277.1185	363989312.0
278.102509	9850853.0
295.129089	1996892.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123793
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123793
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123793
SCANS=6549
85.954002	866323.8125
107.448402	724741.1875
120.081299	2834966.0
180.101898	28709160.0
195.046799	909530.0
234.251907	874526.875
235.107803	68900224.0
245.092194	38941752.0
249.124496	2006839.0
260.091797	22175490.0
263.102905	58797820.0
277.1185	182991104.0
278.102997	4754365.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123795
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aspartame - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123795
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123795
SCANS=6550
85.334198	720357.0
146.655396	793090.375
180.102005	12580860.0
235.108093	30934320.0
245.092499	17188660.0
245.1185	1220101.0
260.092194	9856486.0
263.10321	24326730.0
277.118896	77442944.0
278.10321	2475375.0
295.128387	896691.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123797
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aesculin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123797
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123797
SCANS=6551
55.018002	260500.40625
57.033699	231021.703125
61.028599	388188.3125
69.033203	1432139.0
81.033096	654882.375
85.028099	2994682.0
89.0383	657354.625
91.039398	245880.703125
95.049301	454906.8125
97.028099	1284572.0
97.192902	198732.5
99.044098	195899.296875
105.033096	1018791.0
105.041298	317055.8125
109.028099	694610.1875
117.033401	573263.1875
123.0438	21612550.0
123.054802	1445945.0
123.059898	821061.8125
124.0476	219397.203125
127.038803	706219.0
133.028198	19034330.0
133.040894	1113560.0
133.045303	560648.8125
135.0439	3046048.0
145.050003	484682.5
151.038895	7499397.0
161.859497	198608.59375
173.498795	317079.40625
179.033905	221776608.0
179.052994	8697017.0
179.060898	6710802.0
180.037292	2924105.0
198.982895	202163.703125
258.603394	200712.203125
310.868591	205524.296875
320.559814	212187.0
341.087494	6220028.0
342.093201	220217.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123798
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aesculin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123798
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123798
SCANS=6552
53.0387	436039.0
57.0336	579244.0
57.826599	396207.8125
61.028301	965586.3125
69.033203	2030599.0
77.038597	629049.8125
81.033401	1055560.0
85.028099	4424820.0
89.038696	856512.8125
95.049301	947357.0
97.028198	2003839.0
105.033203	1470314.0
109.028099	1144934.0
117.033302	1272756.0
123.0438	32325920.0
123.054703	2038691.0
123.0597	1277721.0
127.038902	566310.875
129.253693	492812.59375
133.028198	28596970.0
133.040802	1513052.0
134.032104	413035.6875
135.0439	5121614.0
139.585403	477047.0
151.038895	11654340.0
151.053696	437587.0
151.608505	451504.8125
173.472504	1026188.0
179.033905	338734496.0
179.052994	13176390.0
179.060898	10323240.0
180.037292	4567533.0
341.087311	9602648.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123800
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aesculin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123800
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123800
SCANS=6553
61.0284	829978.8125
69.033203	1518883.0
69.037102	709335.3125
78.490303	482371.0
81.033501	1116142.0
85.028198	3829705.0
87.044098	476165.90625
89.038399	1201639.0
89.044197	391119.1875
95.049103	556337.625
97.028099	1735049.0
97.034302	630677.125
105.033302	1286659.0
105.0411	343317.40625
107.155701	428697.09375
109.028297	964854.8125
117.033401	1344954.0
123.0438	34713700.0
123.054703	2289504.0
127.039398	542553.6875
133.028198	27752790.0
133.040695	1555029.0
135.043793	5064885.0
145.050293	631739.125
151.038895	9746317.0
173.500793	731429.0
179.033905	310466400.0
179.053101	12079980.0
179.060898	9384476.0
180.037094	3360438.0
341.087585	8910383.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123802
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aesculin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123802
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123802
SCANS=6554
53.4762	408744.09375
54.508801	422909.3125
57.4646	463647.09375
58.068901	399309.40625
59.3671	436730.59375
69.033302	1311545.0
81.033501	634246.8125
85.028099	2799074.0
94.477798	446006.3125
97.028099	1474107.0
105.033302	754541.375
109.028702	579564.1875
123.043701	18591970.0
127.038902	707970.1875
133.028198	17830910.0
133.040802	1058886.0
135.043793	2454231.0
145.049393	520795.09375
151.038895	6865467.0
179.033798	214939696.0
179.052902	7823548.0
179.060898	6306684.0
180.037003	3133233.0
341.087311	6536747.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123804
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aesculin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123804
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123804
SCANS=6555
53.706001	302979.3125
56.357601	267420.3125
64.469902	336915.90625
67.232803	306338.40625
69.033699	682171.625
81.0336	452723.3125
85.028	1821067.0
89.038803	370185.1875
91.233704	327642.09375
97.028702	857097.3125
98.284103	300431.5
98.329102	307884.40625
104.755798	335691.09375
123.0438	10713680.0
123.054802	691484.375
127.038803	456460.90625
133.028198	9288766.0
133.040497	521234.1875
135.043793	1725004.0
145.049805	446639.6875
151.038895	4062089.0
179.033798	145413296.0
179.052994	5485504.0
179.060806	4191302.0
180.037094	2476032.0
210.3871	379414.59375
341.087189	4158315.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123806
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aesculin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123806
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123806
SCANS=6556
92.374397	146750.703125
116.283401	226045.796875
123.044502	434438.59375
133.028397	739449.125
151.038895	880552.875
162.757202	250553.5
173.501404	536622.375
179.033798	262113104.0
179.052994	14876600.0
179.061295	8701328.0
180.037292	2275673.0
239.900497	267811.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123808
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aesculin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123808
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123808
SCANS=6557
54.1721	6279.669922
57.0331	11648.929688
61.028	15941.230469
69.032997	34971.320312
69.503601	7419.52002
81.032997	22668.140625
85.027901	81017.007812
89.0382	19351.240234
97.027901	32053.25
97.034103	7245.629883
105.032997	23011.609375
109.028503	9196.209961
112.227798	7836.399902
117.032997	7434.819824
123.043602	458868.09375
123.226303	8735.660156
127.038696	8075.350098
132.828903	7594.069824
133.028	359981.09375
133.233597	7514.350098
135.043701	55161.460938
149.603394	6731.589844
151.038498	125004.101562
178.723099	44154.238281
179.033401	2673971.0
179.354706	36046.890625
180.036804	13364.580078
222.103897	6884.810059
300.3237	7154.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123810
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aesculin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123810
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123810
SCANS=6558
53.038601	6106.22998
55.017502	4846.600098
57.033401	8799.230469
61.028	15994.839844
69.032997	40250.75
71.048599	6103.569824
79.540001	5302.600098
81.032799	17318.189453
85.027901	79972.890625
89.038002	18076.080078
95.048897	12154.070312
97.027901	31935.539062
99.043602	7165.080078
105.032997	19458.640625
109.028198	13840.120117
117.033096	9809.780273
122.8666	9198.540039
123.043503	405241.1875
123.225502	5777.410156
127.038696	8133.830078
133.027893	346426.5
133.232605	6675.200195
135.043594	59821.539062
145.049698	8976.049805
148.740402	6666.0
151.038498	134584.59375
154.175797	5764.080078
178.723999	46657.308594
179.033401	3032493.0
179.354507	37397.199219
180.036804	17750.550781
258.217896	6553.810059
280.717712	5520.790039
312.736511	5526.049805
341.086212	6197.609863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123812
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aesculin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123812
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123812
SCANS=6559
57.033401	13061.730469
60.366001	8778.799805
61.028099	28861.060547
69.033203	51566.378906
81.032997	33012.828125
85.028	84737.453125
89.0382	23195.650391
95.048798	16577.970703
97.028	48145.640625
99.044403	10181.290039
105.032997	22806.769531
109.028297	16222.580078
117.033401	19299.550781
123.043701	524560.875
123.226799	11161.929688
127.039001	13878.160156
133.028107	431433.40625
135.043701	85843.726562
151.038803	167201.5
168.624802	8034.600098
178.722504	50968.769531
179.0336	3600318.0
179.337097	19355.759766
179.355896	43294.339844
180.037399	15596.929688
233.752396	11302.019531
289.828705	8694.759766
341.087189	10271.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123814
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aesculin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123814
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123814
SCANS=6560
55.0177	8381.759766
56.190102	5930.609863
57.033199	9800.94043
61.028	17215.919922
67.136803	4771.830078
69.032997	47125.929688
70.899498	5939.0
74.493896	5141.0
77.038002	6188.970215
81.033203	9610.80957
85.028	80766.757812
87.043701	8788.669922
89.038101	18792.339844
97.027802	36819.820312
99.043999	8225.110352
105.033203	23042.240234
109.028	16462.410156
117.032799	13317.349609
122.865601	9838.5
123.043602	439478.8125
127.038696	15234.480469
130.190506	6426.169922
133.028	380637.40625
135.043503	56822.628906
151.038696	143312.59375
178.721497	47384.328125
179.033493	3090383.0
179.337494	15858.730469
179.356903	29012.199219
180.036194	15826.589844
196.631607	5518.52002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123816
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123816
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123816
SCANS=6561
53.038399	122611.796875
54.0219	9841.459961
55.029202	24003.880859
79.529602	7695.919922
80.745499	8504.700195
81.033203	2702044.0
81.0392	311277.59375
81.042	95224.148438
82.036797	14944.540039
82.044701	9199.719727
107.035202	15934.490234
108.0439	8264.620117
109.050598	111835.703125
110.034698	533861.125
110.044197	38470.199219
128.045197	372870.40625
128.062195	15107.639648
134.046005	82778.953125
135.029999	839719.1875
135.042801	51707.300781
136.014099	25115.839844
151.049194	16663.070312
152.056595	22917770.0
152.071899	1060922.0
152.077896	733026.875
153.040497	2185731.0
153.056793	208118.796875
153.0616	175663.40625
153.071503	38789.648438
153.079605	8869.730469
154.024704	32867.109375
154.041107	11695.0
167.057297	10498.05957
232.082794	17403.640625
245.817902	9839.349609
276.519592	10421.679688
348.074005	15862.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123818
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123818
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123818
SCANS=6562
53.0383	114563.5
53.041599	22884.679688
55.029202	17421.820312
63.161701	8020.129883
67.300201	7639.779785
71.249298	8631.610352
81.027199	90009.6875
81.033096	2889616.0
81.0392	321577.8125
81.041901	108433.101562
82.036598	19848.019531
93.008202	9745.169922
94.976799	8287.169922
97.593201	7695.060059
107.0354	14168.169922
109.050598	117447.601562
110.034599	537920.875
110.044098	35078.5
128.044998	370285.5
134.045898	85201.90625
135.029907	906939.375
135.042603	46190.640625
136.013901	21124.960938
151.048996	14591.379883
151.511002	18258.779297
152.056396	24979980.0
152.071793	1074931.0
152.077805	789459.8125
152.606705	17416.810547
153.040405	2274288.0
153.056503	218562.703125
153.061401	185320.90625
154.024399	41006.28125
154.042892	14750.820312
186.097595	10623.639648
232.084	15577.860352
348.071014	27017.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123820
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123820
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123820
SCANS=6563
53.014	8956.780273
53.0383	129738.101562
53.0415	24178.009766
55.029301	14885.679688
68.125702	7834.439941
74.048897	7714.049805
77.665497	8008.850098
79.492996	6869.47998
81.033203	2835036.0
81.0392	327031.0
81.042	98333.921875
82.0364	14958.580078
107.0354	15526.549805
109.050499	109470.398438
110.034599	534554.5
110.044098	34520.480469
128.045105	357025.1875
134.046005	71527.40625
135.029907	853929.625
135.042603	46909.839844
135.047699	26999.220703
136.014008	28839.339844
151.048706	13006.080078
152.056396	24345810.0
152.071793	1100018.0
152.077896	756762.125
153.040405	2195835.0
153.056793	231733.0
153.061295	208032.59375
154.024506	35916.351562
154.043396	16093.209961
162.086899	9390.299805
167.057297	11118.450195
232.083801	11359.5
348.070801	28777.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123822
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123822
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123822
SCANS=6564
51.023201	8039.439941
53.013599	9804.450195
53.038399	122295.898438
53.0415	25869.509766
55.029301	18996.099609
81.027199	84494.84375
81.033203	2720348.0
81.0392	317891.8125
81.042	96168.492188
82.036598	20193.470703
109.050598	103420.5
110.034599	531919.5
110.044098	34987.269531
128.045105	355564.3125
134.045898	70233.53125
135.029999	794274.8125
135.042603	44058.820312
136.014603	19436.900391
151.048798	14719.660156
152.056503	24346600.0
152.071793	1125221.0
152.077896	788024.375
153.040405	2093287.0
153.056595	215717.5
153.061493	179434.09375
154.024506	32736.060547
154.042801	11952.759766
154.809006	8921.669922
157.106506	10014.5
173.496307	15216.929688
232.083206	25289.050781
348.072205	19678.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123824
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123824
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123824
SCANS=6565
53.0383	112320.703125
53.0415	22588.900391
55.029301	21614.449219
81.033203	2696478.0
81.0392	297648.3125
81.041901	100294.5
82.036598	20423.259766
107.035103	10774.080078
109.050499	113950.796875
110.034599	504280.90625
110.044098	34200.390625
128.045105	354354.8125
134.045898	65135.820312
135.029907	754410.1875
135.042694	39929.980469
136.014206	23104.320312
151.048401	17442.589844
152.056396	23398760.0
152.071701	1024412.0
152.077896	713869.625
153.040405	2103336.0
153.056595	206404.796875
153.061401	176756.90625
153.071594	34494.859375
154.024399	42537.199219
154.043701	17410.699219
157.106903	8629.599609
173.4767	21267.230469
232.083893	17728.900391
348.07309	22940.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123826
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123826
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123826
SCANS=6566
102.722702	6140.839844
109.051003	13320.009766
110.034897	28963.199219
119.280296	6325.089844
128.044907	24318.919922
128.054794	8068.319824
135.029907	127586.703125
151.048904	11338.120117
151.510803	9141.540039
152.056503	19191380.0
152.071793	1293989.0
152.078201	690461.8125
153.040298	331237.40625
153.057404	83644.242188
153.074905	16254.589844
192.498398	7672.319824
202.828094	8183.009766
222.484695	9146.480469
232.082993	820102.8125
232.123993	23079.390625
330.061188	87410.796875
330.106903	13410.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123828
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123828
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123828
SCANS=6567
95.146103	3812.469971
109.051003	11863.110352
110.034897	25253.410156
128.045197	37985.378906
135.029999	144631.796875
151.049606	10933.69043
152.056595	22019220.0
152.071793	1459672.0
152.078201	783297.125
153.040298	381275.90625
153.059296	108391.796875
153.074707	18182.240234
154.025299	7854.720215
173.476395	12338.650391
184.182098	7546.399902
232.082993	962319.8125
232.111893	29641.269531
232.124298	27460.640625
233.085403	13847.719727
330.060699	96325.953125
336.78299	9144.55957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123830
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123830
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123830
SCANS=6568
94.776802	5007.950195
98.044701	4675.540039
109.051102	14215.280273
110.034798	29193.529297
110.041496	5094.540039
115.809097	6201.77002
128.045105	33329.488281
134.046906	10842.219727
135.029907	162181.59375
135.042404	14328.179688
151.0504	9693.139648
152.056503	21930040.0
152.071793	1467889.0
152.078201	784161.8125
153.040298	367330.3125
153.057205	102297.5
153.075195	8634.5
154.025208	13493.629883
232.082993	941736.625
232.112	36548.898438
232.123795	25578.419922
233.0858	10881.120117
246.338593	8886.370117
289.061188	8511.299805
330.061005	88074.578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123831
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123831
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123831
SCANS=6569
95.9533	4451.299805
109.051003	13551.450195
110.034698	35767.058594
128.045197	38529.710938
134.046707	9592.790039
135.0298	132042.0
151.047806	8415.889648
152.056595	19956080.0
152.071793	1293441.0
152.078094	705958.125
153.040405	344588.6875
153.057495	92922.648438
153.074707	18265.890625
154.025208	9181.429688
173.473495	12167.299805
200.443405	8015.890137
232.083099	831278.5
232.111893	28905.019531
232.124207	23031.839844
233.087097	9117.780273
330.060791	111313.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123833
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123833
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123833
SCANS=6570
109.051498	7039.740234
110.034698	22627.820312
110.042099	6223.819824
128.045303	34706.53125
135.029999	112344.0
152.056595	17397640.0
152.071899	1186378.0
152.078293	616784.625
152.606598	9084.5
153.040405	323119.59375
153.057205	74970.679688
154.024597	8791.200195
173.498001	15637.549805
232.083206	742469.3125
233.087906	9453.759766
330.061005	74076.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123835
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123835
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123835
SCANS=6571
53.0383	121955.5
61.026798	16906.300781
80.626999	16093.929688
81.032997	2646776.0
88.875999	16193.620117
109.0504	103704.0
110.034401	392146.6875
128.044907	222570.796875
134.045593	60665.011719
135.029602	614122.875
136.013306	37456.769531
138.068298	14588.370117
151.536499	25038.900391
151.548401	14674.009766
152.056198	13866100.0
152.579498	26178.189453
153.040207	1160535.0
154.024307	44124.878906
259.910614	14053.120117
287.162109	15648.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123837
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123837
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123837
SCANS=6572
53.0382	120229.898438
54.622398	20627.509766
81.032997	2750969.0
82.039703	23975.410156
109.050301	91296.132812
110.034302	447513.09375
115.8536	17658.269531
128.044998	251621.59375
134.045197	35475.820312
135.029602	688822.375
136.014008	49988.539062
137.041794	18440.039062
152.056198	14959660.0
153.040207	1239574.0
153.055695	26377.169922
153.060699	26640.160156
154.024307	62609.160156
179.078995	19633.830078
223.820496	19841.939453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123839
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123839
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123839
SCANS=6573
51.912201	22148.490234
51.9608	25785.890625
53.0382	108684.101562
54.178101	23219.789062
67.172501	25271.5
68.405701	25686.019531
75.9739	23860.660156
81.032898	2827525.0
109.050499	108780.296875
110.034302	543441.3125
128.044907	258118.0
134.045807	45219.191406
135.029495	781203.3125
136.013702	34765.679688
152.056107	15672070.0
153.0401	1375436.0
154.024704	38363.328125
177.080994	29870.699219
193.863907	24025.320312
246.159195	23790.300781
315.559601	33613.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123841
PEPMASS=348.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123841
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123841
SCANS=6574
53.0382	105541.898438
65.851601	18865.769531
78.816704	18602.349609
81.032997	2380021.0
109.050301	79482.5625
110.034401	386299.5
128.044998	205530.203125
134.045807	55551.589844
135.029602	654898.375
136.013794	54388.980469
151.534302	24820.359375
152.056198	13439670.0
153.040298	1211999.0
153.055496	34439.691406
153.060699	25896.910156
154.023193	32952.050781
206.363403	22151.689453
251.5354	23100.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123843
PEPMASS=348.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123843
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123843
SCANS=6575
53.038502	71516.648438
60.374001	16587.650391
63.787102	17429.179688
65.187103	15930.980469
81.033302	1915969.0
85.497902	16450.949219
102.9067	21627.429688
109.050797	59258.910156
110.034698	325494.40625
128.045303	147339.5
134.0457	22574.640625
135.029907	468129.5
136.014099	24743.460938
151.739502	17405.599609
152.056503	11719980.0
153.040497	898736.1875
153.0513	21647.720703
154.024399	20529.279297
186.386307	21772.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123844
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123844
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123844
SCANS=6576
99.366302	2785.959961
109.051102	5882.390137
110.034698	14915.799805
110.041603	3042.199951
113.778801	2932.139893
122.506699	2939.790039
128.045593	12993.219727
135.019501	5256.589844
135.0298	69609.328125
151.534805	6157.649902
151.546799	8623.719727
151.806198	56754.738281
152.056396	8778753.0
152.299103	18850.990234
152.315598	29935.380859
152.569595	8730.269531
152.581604	8326.230469
153.027496	7367.899902
153.040298	119568.898438
153.058899	25940.070312
153.205597	3649.850098
202.059097	284.920013
232.082794	364196.59375
330.060791	40842.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123846
PEPMASS=348.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123846
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123846
SCANS=6577
101.274002	9871.709961
101.6959	9865.799805
110.034302	19371.609375
126.706299	12842.110352
134.095993	13297.570312
135.029694	67972.40625
149.850494	13736.849609
152.056396	12173170.0
152.257202	13716.669922
153.040207	162301.09375
153.060898	35131.808594
153.076599	13404.969727
163.476395	14259.0
232.082901	490065.40625
321.244385	16818.289062
330.059998	69103.773438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123847
PEPMASS=348.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123847
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123847
SCANS=6578
106.768303	12058.349609
110.034401	20862.429688
121.873001	15048.150391
129.778595	19842.140625
129.850693	17284.160156
134.832199	16142.009766
135.029999	52433.101562
152.056396	10237640.0
153.040298	126168.898438
153.053802	20236.630859
153.060806	23150.119141
179.364395	18895.029297
232.059402	37601.039062
232.082901	442367.3125
330.061005	45407.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123849
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Deoxyguanosine monophosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123849
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123849
SCANS=6579
96.5056	6088.529785
106.718903	7484.209961
126.178703	8611.469727
135.0298	22347.130859
148.217102	10042.049805
152.056396	5120096.0
153.040497	53712.820312
153.052399	10397.009766
153.126694	8032.629883
171.602798	9095.799805
204.592499	12375.0
232.082993	226143.703125
241.110901	13567.900391
306.8685	12586.530273
308.93631	13704.969727
319.275787	11533.769531
330.061493	31611.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123851
PEPMASS=199.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propane-1,2,3-tricarboxylic acid - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123851
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123851
SCANS=6580
59.321301	10218.370117
69.069901	11836.620117
95.531403	8690.139648
104.242302	8358.379883
111.116501	141211.703125
111.724503	8433.730469
113.531303	8981.849609
124.337402	8538.259766
173.4767	15735.400391
181.010605	242113.59375
198.511993	17721.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123853
PEPMASS=199.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Propane-1,2,3-tricarboxylic acid - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123853
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123853
SCANS=6581
69.069801	9970.169922
78.567497	8789.969727
84.830399	7952.669922
106.901497	9182.5
111.116501	140553.296875
118.778099	7915.580078
181.010696	274848.6875
198.512299	9716.099609
199.023605	8745.900391
208.721298	8486.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123855
PEPMASS=133.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cinnamaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C=O
INCHI=InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
INCHIAUX=KJPRLNWUNMBNBZ-QPJJXVBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123855
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123855
SCANS=6582
50.660801	31838.730469
53.646301	27754.460938
55.0144	162565.296875
55.0177	4233064.0
55.021099	894432.125
55.0228	156160.5
76.329597	31594.189453
83.196297	32434.300781
91.054001	1251629.0
91.061203	132567.09375
104.963898	43619.261719
105.069603	1931154.0
105.078499	157204.59375
111.125198	29800.460938
115.054001	12772610.0
115.064102	1002305.0
115.068398	472713.8125
119.0187	109154.296875
119.027603	29981.269531
133.064697	138960.0
137.029694	102849.703125
140.470795	29149.650391
143.852707	34108.671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123857
PEPMASS=133.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cinnamaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C=O
INCHI=InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
INCHIAUX=KJPRLNWUNMBNBZ-QPJJXVBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123857
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123857
SCANS=6583
52.925201	89654.992188
55.0177	7998893.0
55.021099	1643454.0
55.0229	281933.90625
60.124001	76942.03125
91.054001	2033527.0
91.060898	200940.796875
104.963799	82058.773438
105.069603	3694429.0
105.078598	354155.1875
114.045898	100504.101562
115.0541	22328500.0
115.064102	1730795.0
115.068398	811908.625
123.217697	90160.453125
133.064606	286455.90625
137.029694	93925.007812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123858
PEPMASS=133.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cinnamaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C=O
INCHI=InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
INCHIAUX=KJPRLNWUNMBNBZ-QPJJXVBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123858
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123858
SCANS=6584
55.017601	6288900.0
55.021	1434780.0
65.691101	119325.5
68.7752	132408.203125
76.984802	140414.0
91.053902	1535963.0
91.060799	337541.40625
105.069603	2472640.0
115.054001	16813980.0
115.064102	1404985.0
115.068398	591155.375
133.064606	195502.703125
148.980392	127112.898438
152.013596	191803.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123860
PEPMASS=133.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cinnamaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C=O
INCHI=InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
INCHIAUX=KJPRLNWUNMBNBZ-QPJJXVBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123860
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123860
SCANS=6585
55.017601	6003908.0
55.021	1183381.0
63.292301	120855.898438
70.010101	101962.703125
91.054001	1305216.0
105.069603	2521134.0
105.078003	202017.296875
107.692902	106527.898438
115.054001	17219750.0
115.064102	1309524.0
115.068298	553912.1875
119.019096	142728.90625
130.781204	120497.0
195.479706	122686.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123862
PEPMASS=133.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cinnamaldehyde - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C=O
INCHI=InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
INCHIAUX=KJPRLNWUNMBNBZ-QPJJXVBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123862
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123862
SCANS=6586
55.0177	3622367.0
55.021	731478.375
72.482201	85698.617188
87.696297	74214.039062
89.1185	80403.882812
91.054001	1117294.0
91.060799	112070.796875
91.388802	97446.40625
100.058197	76448.726562
105.069603	1763169.0
115.054001	10735990.0
115.064102	846089.5
115.068398	420303.1875
119.018997	115283.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123863
PEPMASS=133.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cinnamaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C=O
INCHI=InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
INCHIAUX=KJPRLNWUNMBNBZ-QPJJXVBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123863
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123863
SCANS=6587
51.0228	464654.6875
55.0144	608024.125
55.017601	15791990.0
55.021	3162996.0
55.0228	615071.125
65.0383	359602.59375
73.329399	128571.398438
77.0383	579021.375
79.053902	3234343.0
79.059601	417151.5
89.0383	537234.375
91.053902	2107409.0
91.060699	221802.703125
95.048798	5212030.0
95.056396	541795.625
102.0466	157751.40625
103.053902	4689267.0
103.0625	397055.40625
104.062103	116047.898438
105.003304	210977.59375
105.034103	211814.0
105.044403	3575516.0
105.069603	5920180.0
105.0784	511806.40625
109.391197	91147.453125
115.054001	21984140.0
115.064003	1665371.0
115.068298	791927.3125
116.389198	97716.890625
119.019203	174524.203125
133.064606	15888210.0
133.077103	943666.875
133.082108	490469.90625
142.781693	100286.601562
173.478302	198681.796875
186.278595	97705.007812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123865
PEPMASS=133.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cinnamaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C=O
INCHI=InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
INCHIAUX=KJPRLNWUNMBNBZ-QPJJXVBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123865
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123865
SCANS=6588
51.0228	537942.8125
51.515499	136551.09375
55.0144	785990.875
55.0177	19845690.0
55.021099	3952971.0
55.0228	838075.3125
55.458302	130257.703125
65.038399	440803.1875
65.041901	131916.703125
77.038498	640543.875
79.054001	3772353.0
79.0597	507189.1875
86.156403	125081.898438
89.0383	757671.1875
91.054001	2791040.0
91.060997	280686.40625
95.048897	6169351.0
95.056396	589409.3125
95.060204	221725.0
103.054001	5524259.0
103.0625	491960.90625
105.002701	132347.796875
105.033997	277483.3125
105.044403	4161396.0
105.069603	7792913.0
105.078499	637789.125
115.0541	26896590.0
115.064102	2035402.0
115.068398	996682.3125
119.018997	132490.09375
133.064697	19751250.0
133.077194	1156980.0
133.082306	740456.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123866
PEPMASS=133.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cinnamaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C=O
INCHI=InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
INCHIAUX=KJPRLNWUNMBNBZ-QPJJXVBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123866
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123866
SCANS=6589
51.0228	589483.0
54.1385	152401.203125
55.0144	721843.625
55.017601	17966670.0
55.021	3732900.0
55.0228	662594.875
57.067501	190052.09375
65.038498	452854.1875
77.0383	806166.1875
79.054001	4181309.0
79.0597	513595.09375
89.0382	816418.3125
91.054001	2357155.0
91.060799	255964.796875
95.048798	6195645.0
95.056396	650685.1875
103.053902	5777527.0
105.003098	261377.296875
105.033401	300316.6875
105.044403	4485824.0
105.069603	6163366.0
105.078499	500232.0
115.054001	24141500.0
115.064003	1941381.0
115.068398	822033.1875
119.019203	157538.203125
133.064606	17610650.0
133.077194	1088811.0
133.082199	505295.59375
173.476303	154195.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123868
PEPMASS=133.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cinnamaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C=O
INCHI=InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
INCHIAUX=KJPRLNWUNMBNBZ-QPJJXVBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123868
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123868
SCANS=6590
51.0228	476309.59375
55.0144	588021.8125
55.0177	15197060.0
55.021099	3157664.0
55.0228	598296.1875
63.022999	152692.0
65.038399	447091.59375
74.4888	124236.898438
77.038399	612560.875
78.751602	133651.09375
79.054001	3704087.0
79.0597	508506.0
86.993202	120228.101562
89.038399	698023.8125
91.054001	2131451.0
91.060898	215604.5
95.048897	5555635.0
95.056602	674965.875
103.054001	5289624.0
103.062599	493290.09375
105.003799	220144.703125
105.033501	242775.203125
105.044502	4083207.0
105.069702	5465270.0
105.078598	463504.40625
107.158699	115776.101562
113.048897	123353.0
115.0541	21240040.0
115.064102	1666452.0
115.068398	729450.0
133.064697	13366830.0
133.077194	807266.1875
133.082306	466593.3125
146.094406	152116.5
161.127304	125304.296875
173.480606	186429.296875
187.202194	111222.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123870
PEPMASS=133.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cinnamaldehyde - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C=O
INCHI=InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
INCHIAUX=KJPRLNWUNMBNBZ-QPJJXVBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123870
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123870
SCANS=6591
51.0228	495291.59375
54.3619	118804.101562
55.014301	600438.6875
55.017601	16547750.0
55.021	3130062.0
55.022701	625347.375
56.681499	113664.601562
62.113701	103958.0
65.0383	447362.40625
72.908401	136851.40625
75.8451	120101.5
76.030602	114389.0
77.0383	479915.6875
79.053902	3785694.0
79.059601	458219.6875
81.543098	124160.898438
89.0382	633373.125
91.053902	1954798.0
91.060799	167221.90625
95.048698	5811298.0
95.056297	587361.1875
103.053802	4850022.0
105.003197	259605.0
105.033203	271910.09375
105.044403	3811392.0
105.069504	5501880.0
105.0783	400694.1875
105.082603	244086.796875
115.053902	22150600.0
115.063904	1533793.0
115.068199	808915.125
123.013603	152207.59375
131.048798	154801.40625
133.064499	14721280.0
133.077103	760588.3125
133.081894	477027.1875
162.531799	133093.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123872
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-alpha-Pinene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC[C@H]2C[C@@H]1C2(C)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
INCHIAUX=GRWFGVWFFZKLTI-IUCAKERBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123872
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123872
SCANS=6592
57.069599	481014.09375
57.0732	88635.046875
67.054001	155031.203125
71.085403	111786.101562
81.063599	324059.0
81.069603	9171306.0
81.0756	1180589.0
81.0784	304509.8125
82.243301	28744.800781
95.085197	9956441.0
95.092796	995166.375
95.096298	334327.5
109.100899	1008206.0
109.1101	94683.507812
194.377808	29502.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123873
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-alpha-Pinene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC[C@H]2C[C@@H]1C2(C)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
INCHIAUX=GRWFGVWFFZKLTI-IUCAKERBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123873
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123873
SCANS=6593
54.9711	46774.53125
56.658199	45750.851562
56.872002	43337.980469
57.069599	370801.5
57.081299	58513.421875
67.054199	92735.1875
71.085297	129983.296875
75.708397	66478.742188
79.054398	53888.070312
81.063599	262056.5
81.069603	7276408.0
81.0756	932218.875
81.0784	241175.59375
95.085197	8192179.0
95.092903	793323.8125
95.096298	295515.09375
103.375702	51953.519531
109.100899	795377.8125
121.501503	53708.730469
177.942398	55656.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123875
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-alpha-Pinene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC[C@H]2C[C@@H]1C2(C)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
INCHIAUX=GRWFGVWFFZKLTI-IUCAKERBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123875
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123875
SCANS=6594
57.069698	387714.6875
60.264801	36464.820312
67.054001	142633.59375
69.069702	46227.960938
69.2715	40443.648438
71.085701	82906.953125
81.063599	271003.90625
81.069603	8250287.0
81.0756	1019027.0
81.0784	305711.59375
95.085197	9157748.0
95.092903	901516.125
95.096298	323241.1875
109.100899	782927.0
121.814301	40151.148438
130.203796	41130.210938
173.478806	58994.640625
192.951202	37064.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123877
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-alpha-Pinene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC[C@H]2C[C@@H]1C2(C)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
INCHIAUX=GRWFGVWFFZKLTI-IUCAKERBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123877
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123877
SCANS=6595
56.067799	37929.460938
57.069599	450033.09375
57.073101	75601.648438
57.277699	38840.601562
67.053902	140886.0
67.057701	77385.90625
67.426201	37920.519531
70.316498	40394.628906
70.558502	38877.96875
71.085297	98320.492188
81.069504	8958801.0
81.0756	1169259.0
81.0784	296573.5
84.415001	41068.289062
95.085098	10244600.0
95.092796	1053893.0
95.096298	336455.8125
97.354301	42055.910156
109.1008	1034212.0
109.110199	92129.328125
129.643494	39934.308594
165.033005	40132.238281
173.4953	64166.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123878
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-alpha-Pinene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC[C@H]2C[C@@H]1C2(C)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
INCHIAUX=GRWFGVWFFZKLTI-IUCAKERBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123878
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123878
SCANS=6596
57.069698	258563.703125
61.110199	26546.160156
67.053902	108928.5
69.070099	33261.839844
70.270699	29462.060547
71.085602	55627.179688
71.290703	32329.109375
81.063599	186540.40625
81.069603	5563145.0
81.075699	688718.3125
81.0784	202456.296875
84.699898	31574.240234
95.085197	6209144.0
95.092903	585821.8125
95.096298	230955.703125
109.100998	551191.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123880
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-alpha-Pinene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC[C@H]2C[C@@H]1C2(C)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
INCHIAUX=GRWFGVWFFZKLTI-IUCAKERBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123880
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123880
SCANS=6597
53.038399	537629.625
53.041599	94399.703125
55.054001	1686336.0
55.0574	324154.40625
57.069698	633948.5
57.0732	116805.796875
65.0383	262058.796875
66.046402	78660.96875
67.054001	2561826.0
67.058502	378713.0
69.069603	625957.625
69.074203	81703.65625
71.085503	47134.960938
76.013496	32611.75
76.150902	36623.628906
77.038498	46546.210938
79.053902	1798207.0
79.0597	246534.40625
80.061798	93427.9375
81.069603	7966286.0
81.0756	957750.375
81.0783	274392.40625
88.5765	38424.039062
91.053902	264482.0
91.060799	63473.089844
93.069603	809812.625
93.076897	90020.203125
94.077797	49333.789062
95.048897	337566.09375
95.085197	6998135.0
95.092796	664117.3125
95.096298	218936.296875
100.455002	38597.210938
102.404602	38981.699219
105.044403	276299.5
107.084999	117979.101562
108.093903	70712.070312
109.100899	431344.0
123.956802	37375.058594
134.832001	44469.929688
137.132294	3603118.0
137.145294	200804.90625
137.151093	109897.703125
172.999298	40868.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123882
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-alpha-Pinene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC[C@H]2C[C@@H]1C2(C)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
INCHIAUX=GRWFGVWFFZKLTI-IUCAKERBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123882
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123882
SCANS=6598
53.038399	507997.1875
53.041599	103423.296875
55.054001	1565685.0
55.0574	303303.59375
55.059299	53868.578125
56.084702	35057.890625
57.069599	729822.0
57.0732	138160.5
65.0383	222454.5
66.0466	44051.25
67.053902	2482502.0
67.058502	375737.0
69.069504	657100.3125
69.074203	90182.679688
70.464401	32967.910156
71.085602	78552.359375
72.3237	37820.589844
79.053902	1620446.0
79.0597	194604.203125
80.061798	105688.296875
81.069504	9276042.0
81.0756	1142214.0
81.0784	332480.0
84.009697	43376.660156
91.053902	334282.5
91.060699	80370.84375
93.069504	711681.0
93.076797	71632.703125
95.048798	287615.3125
95.085197	8393604.0
95.092796	821383.875
95.096298	285903.0
102.284798	39752.960938
105.044502	228882.5
107.085197	115369.796875
108.093697	50322.929688
108.101898	35855.679688
109.100899	542553.375
114.418701	32661.189453
135.117203	50087.011719
137.046402	43615.75
137.132294	4746926.0
137.145294	279093.40625
137.150497	138709.5
173.493698	83290.492188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123883
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-alpha-Pinene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC[C@H]2C[C@@H]1C2(C)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
INCHIAUX=GRWFGVWFFZKLTI-IUCAKERBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123883
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123883
SCANS=6599
53.038399	516601.90625
53.0415	83736.09375
55.054001	1592370.0
55.0574	330196.09375
57.069599	893105.375
57.0732	173410.59375
65.038399	211282.703125
66.0466	73184.523438
67.053902	2934202.0
67.058502	436069.0
69.069603	732166.875
69.074303	102392.796875
70.117302	46168.488281
71.085503	83045.40625
79.053902	1836163.0
79.059601	234418.796875
80.062103	106833.398438
81.069603	11248460.0
81.0756	1397766.0
81.0784	411838.40625
91.054001	247146.59375
93.069603	863514.125
95.048798	302360.40625
95.085197	10306070.0
95.092903	1003962.0
95.096298	373116.1875
105.044403	277818.1875
107.085297	132989.09375
109.100899	702560.125
137.132294	5377996.0
137.150604	178336.5
200.2995	56510.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123885
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-alpha-Pinene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC[C@H]2C[C@@H]1C2(C)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
INCHIAUX=GRWFGVWFFZKLTI-IUCAKERBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123885
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123885
SCANS=6600
51.799599	50146.101562
53.038399	529753.125
53.0415	106573.296875
54.186401	48617.421875
55.054001	1454449.0
55.0574	273836.40625
55.462799	58385.460938
57.069698	854785.5
57.073299	158440.296875
65.0383	216928.796875
65.480003	50417.148438
66.046402	88554.679688
67.054001	2685075.0
67.058502	439257.90625
69.069603	829394.3125
69.074203	109060.5
71.085503	81469.09375
73.925797	62311.828125
79.053902	1748151.0
79.059601	221956.40625
80.061996	72545.75
81.063599	330038.09375
81.069603	9687699.0
81.0756	1181644.0
81.0784	362809.8125
89.144402	59180.101562
91.053802	281631.40625
93.069603	735747.3125
95.048798	277437.40625
95.085197	8935417.0
95.092903	854797.875
95.096298	329924.3125
102.358101	55108.0
105.044296	174358.796875
107.085899	115236.898438
109.100899	574276.3125
137.132294	4828758.0
137.151199	170035.0
147.928299	51280.398438
173.4935	76582.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123887
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(-)-alpha-Pinene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC[C@H]2C[C@@H]1C2(C)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
INCHIAUX=GRWFGVWFFZKLTI-IUCAKERBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123887
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123887
SCANS=6601
53.038399	442206.09375
53.0415	81740.390625
53.3396	44693.890625
55.054001	1509600.0
55.0574	282785.40625
57.069698	759605.875
57.0732	145827.5
65.0383	214350.5
66.046501	67599.929688
67.054001	2728575.0
67.058502	415682.6875
67.060898	98086.59375
69.069603	744684.3125
69.074203	115497.601562
71.085602	97816.171875
79.053902	1712275.0
79.059601	213383.703125
80.062202	80506.953125
81.063599	300791.59375
81.069603	9383573.0
81.0756	1138432.0
81.0784	337017.5
91.053902	294054.59375
93.069603	778309.625
95.048897	304150.3125
95.085197	9357497.0
95.092903	875956.875
95.096298	355126.1875
105.044601	184545.296875
107.085297	128660.296875
108.093498	52225.929688
109.100998	527095.375
134.455597	52998.851562
135.117706	58726.339844
137.132294	5239096.0
137.145294	296946.0
137.151093	147173.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123889
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123889
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123889
SCANS=6602
50.177299	1236007.0
50.720001	1390319.0
55.098202	1667211.0
80.049202	5627708.0
84.080498	29448270.0
84.086601	2572324.0
94.064903	5543439.0
106.064796	161527696.0
106.073799	13522850.0
106.077599	5382256.0
120.080498	36633820.0
120.090698	2202588.0
130.064896	46861992.0
132.080505	309997888.0
132.092697	19742350.0
132.098099	10398150.0
135.054596	1337511.0
163.122604	5096677.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123891
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123891
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123891
SCANS=6603
60.2486	1387122.0
61.692799	1722730.0
61.749001	1540850.0
67.641403	1611319.0
79.669899	1597972.0
80.049202	7695585.0
84.080498	38399720.0
84.0868	4525746.0
94.064903	10005260.0
106.064903	200772304.0
106.073799	17194730.0
106.077599	7042546.0
120.080498	48351860.0
120.090698	4269219.0
129.465103	1667877.0
130.064896	55675960.0
130.076904	4268001.0
132.080505	408666592.0
132.092697	25789860.0
132.098099	13712780.0
163.122803	5105035.0
180.237	1554250.0
195.110596	1524482.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123892
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123892
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123892
SCANS=6604
57.704201	1639021.0
58.286598	1450217.0
62.554001	2007968.0
68.665802	1788930.0
72.550697	1842255.0
75.229202	1557391.0
78.764603	1654630.0
80.049202	5472419.0
84.080498	37687872.0
84.0868	3931210.0
94.064796	9712413.0
94.808899	1814029.0
106.064903	204474704.0
106.073799	17422260.0
106.077599	7014881.0
115.327301	1572223.0
120.080498	42758840.0
120.091003	3149951.0
130.064896	49236440.0
132.080505	383655808.0
132.092697	23352240.0
132.098099	13328900.0
146.096695	2415613.0
147.677597	1644571.0
163.122894	8579736.0
170.514603	1652452.0
173.476196	3277678.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123894
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123894
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123894
SCANS=6605
56.176399	1417676.0
61.399399	1530187.0
80.049103	4713229.0
84.080399	32025190.0
84.086601	3491868.0
94.064796	6527845.0
106.064796	169599008.0
106.073799	15161940.0
106.077599	5029441.0
120.080399	34377480.0
130.064804	43854288.0
132.080505	329301088.0
132.092804	22076720.0
132.098206	10379560.0
154.274902	1337060.0
163.123901	3204760.0
173.497498	2784270.0
184.259094	1450235.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123896
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123896
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123896
SCANS=6606
58.8545	1351733.0
71.375603	1676914.0
80.049202	4668173.0
84.080399	25737150.0
84.086601	2735005.0
94.064903	4876227.0
106.064796	144469792.0
106.073799	12507410.0
106.077599	4997022.0
120.080498	32628170.0
120.090897	1889895.0
130.064896	37206672.0
132.080505	266258592.0
132.092697	16873670.0
132.098099	8588386.0
153.819199	1405954.0
163.122803	4639750.0
199.315506	1734835.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123898
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123898
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123898
SCANS=6607
59.467098	935363.125
65.038498	1895793.0
79.054298	2319751.0
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80.049202	14246560.0
80.055	1714546.0
84.080498	23647080.0
84.086601	2690400.0
86.554398	1019463.0
90.046097	4079986.0
91.054497	2451784.0
92.049202	8938973.0
93.056999	3349722.0
94.065102	2445686.0
95.048897	3722378.0
96.0439	3363442.0
103.053902	10118630.0
105.044998	1607750.0
105.069603	3114570.0
106.064903	65260100.0
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110.060501	1835371.0
115.054001	10975140.0
117.056999	189057296.0
117.067398	13578450.0
117.0718	6739648.0
118.064796	3082700.0
118.074097	1186115.0
120.080498	31651310.0
120.091103	2003289.0
130.064896	240143296.0
130.076996	15498440.0
130.082001	7391740.0
131.072693	5076579.0
132.080505	157394096.0
132.092804	10252500.0
132.098206	4965776.0
163.122894	275721216.0
163.139496	13522080.0
163.146606	8653123.0
173.476807	1859198.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123899
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123899
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123899
SCANS=6608
52.006901	1094331.0
57.553699	1030581.0
58.1707	984690.125
65.038498	3336810.0
65.042198	1334184.0
78.033501	1285265.0
79.053802	3672254.0
80.049103	20068510.0
80.055	1945591.0
82.065201	1663440.0
84.080498	24664590.0
84.086601	2828578.0
89.038399	1652120.0
90.045998	7385865.0
91.054199	2704756.0
92.049202	9893642.0
93.0569	4142239.0
94.065102	1587566.0
95.048798	5215208.0
96.044098	5192937.0
97.3936	1343528.0
100.872101	1164208.0
103.053902	15702940.0
105.044899	2365718.0
105.069901	3256489.0
106.064796	78464848.0
106.0737	5723011.0
110.059601	3769803.0
112.102402	1337763.0
115.053902	14115010.0
117.056999	235207200.0
117.067398	17027100.0
117.071701	7336658.0
118.064903	4155179.0
120.080498	37438860.0
120.091003	2358304.0
130.064896	287638016.0
130.076904	18118820.0
130.081894	8759664.0
131.072495	6721713.0
132.080505	168782704.0
132.092697	10380230.0
132.098099	5582435.0
163.122803	294753984.0
163.139496	14355420.0
163.146393	8736424.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123901
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123901
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123901
SCANS=6609
50.857201	1020817.0
60.652302	1180647.0
65.038597	2739927.0
70.930901	1121044.0
77.038902	1070867.0
77.162697	1042834.0
78.033897	2207323.0
79.054199	2518757.0
80.049202	17157900.0
80.055	1981263.0
82.065201	1678401.0
84.080498	24097660.0
84.086899	2986848.0
87.963097	996132.8125
90.046097	7799640.0
91.054298	2389402.0
92.049103	10038570.0
93.056999	4486442.0
94.0653	1736509.0
95.048897	3966966.0
96.043999	5424099.0
102.104401	1034642.0
103.053902	12324340.0
105.044502	3315574.0
105.069603	4452473.0
106.064903	78385368.0
106.073898	6731240.0
110.060402	2606122.0
115.054001	12140220.0
117.056999	245338496.0
117.067398	17818810.0
117.0718	7848048.0
118.064796	4582840.0
118.073303	1428662.0
120.080498	40331552.0
120.091003	2804256.0
124.899696	1102660.0
130.064896	289703104.0
130.076996	18511650.0
130.082001	8797066.0
131.072693	7393641.0
132.080505	180003392.0
132.092804	11451040.0
132.098404	5386627.0
134.096405	1543167.0
146.060196	1448837.0
163.122894	289220896.0
163.139496	14628130.0
163.1465	8009176.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123903
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123903
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123903
SCANS=6610
55.849602	1053259.0
62.765202	1050519.0
65.038597	2045528.0
65.042	1337654.0
66.960297	1053120.0
67.586502	1013417.0
74.552399	1133904.0
79.054001	3520343.0
80.049202	21192170.0
80.054901	2424399.0
82.065498	1235986.0
84.080498	28518160.0
84.0867	3648839.0
89.039001	1860179.0
90.046097	7209565.0
91.054497	2092031.0
92.049103	10667390.0
93.056999	4414284.0
94.065498	2399730.0
95.048897	5024994.0
96.044098	6199229.0
103.053902	14022560.0
104.048698	1588419.0
105.044601	3297271.0
105.069901	3972616.0
106.064796	83319808.0
106.0737	7254370.0
110.060097	2927839.0
115.054001	14236190.0
117.056999	261328096.0
117.067398	19489840.0
117.0718	8431983.0
118.064903	4273800.0
120.080498	38256992.0
120.090897	2628470.0
128.049606	1629751.0
130.064896	305850688.0
130.076904	19464540.0
130.082001	9907039.0
131.072601	7233261.0
132.080505	174752304.0
132.092697	11825370.0
132.098404	6054207.0
163.122803	296759904.0
163.139496	14367960.0
163.1465	9113518.0
197.471695	1442447.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123905
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123905
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123905
SCANS=6611
65.038696	2742489.0
79.054604	1815818.0
80.049202	21910790.0
82.064903	1474724.0
84.080498	27341120.0
84.086601	3180684.0
89.0383	1301861.0
90.045998	5585689.0
91.054001	1697828.0
92.049202	9794546.0
93.057503	2396020.0
94.0653	2687185.0
95.048897	4564819.0
96.0439	5323224.0
102.715698	1294496.0
103.053902	10977020.0
105.0448	3289051.0
105.069801	3744303.0
106.064903	87627528.0
106.073799	7523462.0
110.060204	3375194.0
115.054001	13891240.0
117.056999	227466592.0
117.067398	16517760.0
117.0718	7603945.0
118.065102	3511093.0
119.073997	1585064.0
120.080498	40515980.0
120.091003	3227102.0
128.049896	2180867.0
128.192902	1340027.0
130.064896	297258112.0
130.076996	19299740.0
130.082108	9260345.0
131.072906	4098979.0
132.080597	208979296.0
132.092804	13517670.0
132.098206	6656039.0
163.122894	399890112.0
163.139496	19236200.0
163.146606	13161640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123907
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123907
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123907
SCANS=6612
65.038101	1255546.0
70.064697	616328.6875
79.053802	252299.5
80.044502	191830.90625
80.048897	3118122.0
82.064499	205408.0
84.075203	249072.59375
84.0802	4134145.0
90.045799	821801.6875
90.894897	158540.796875
91.053802	537368.3125
92.048897	3658364.0
93.056702	538556.375
94.064499	753531.125
95.049004	332050.3125
96.043602	567556.6875
103.053703	877337.1875
105.0439	310269.3125
105.069298	224787.09375
105.445099	169589.09375
106.064598	8562597.0
110.060402	369220.09375
115.053703	1288452.0
117.056702	21447880.0
118.064598	802294.8125
120.0802	3873323.0
130.064606	24732550.0
131.001007	171596.90625
131.072296	678611.125
132.080307	16125340.0
132.612595	169482.203125
139.017303	158977.203125
146.095596	380881.5
163.122498	20123950.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123909
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123909
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123909
SCANS=6613
57.8592	124138.796875
65.0383	1032578.0
70.064796	679671.3125
78.033401	146383.796875
79.053802	422530.1875
80.049103	3451344.0
80.986702	124312.101562
82.064903	246729.90625
84.080399	4779662.0
90.045998	617937.625
91.053902	648921.6875
92.049202	3721904.0
93.057098	582802.125
94.064697	914874.875
95.048798	278947.59375
96.0438	377191.0
103.053902	1192266.0
105.044601	135942.59375
105.07	314894.3125
106.064903	8010469.0
110.059898	450776.90625
115.053902	975789.5
117.056999	20180970.0
118.064796	1231125.0
120.080498	3579862.0
130.064896	23177780.0
131.072693	673914.1875
132.080597	15397220.0
134.096207	175521.0
146.096298	386375.3125
163.122894	18877170.0
194.6633	131354.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123910
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123910
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123910
SCANS=6614
53.038502	152759.296875
55.900299	142039.5
65.0382	955632.3125
67.345001	149160.59375
70.064697	401033.40625
76.490997	136013.90625
79.053703	363192.8125
80.049004	3381294.0
81.268402	141117.703125
82.064697	301544.90625
84.080299	4471864.0
90.045898	550858.3125
91.053902	648692.375
92.049004	2900782.0
93.056801	582260.625
94.064598	1004961.0
95.048698	388863.3125
96.043701	561854.3125
103.053802	1023660.0
105.069199	302945.0
106.064697	7397163.0
110.0597	293028.8125
114.320602	152613.59375
115.053703	1045517.0
117.056801	19297100.0
118.064697	1121800.0
120.080299	3673560.0
130.064697	21553250.0
131.072601	619156.3125
132.080399	15208460.0
144.488403	169511.796875
146.0961	417789.59375
163.122604	19658920.0
165.009903	127087.898438
182.278	166993.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123912
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123912
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123912
SCANS=6615
50.282398	133669.296875
55.470299	118519.898438
65.0382	754029.875
70.064697	227280.0
77.059303	125959.5
78.201599	120748.0
79.054199	338633.5
80.049004	3183871.0
80.299599	135286.203125
82.064903	288405.8125
84.075401	221117.59375
84.080299	3817693.0
89.0383	150365.0
90.045998	633173.8125
91.053802	890042.3125
92.049004	2675486.0
93.056702	440601.90625
94.064598	954716.375
95.048599	447406.8125
96.0438	377062.5
103.053802	953269.375
105.0439	287342.59375
105.069504	317973.1875
106.064697	7101984.0
110.059601	269837.1875
115.053703	1063008.0
117.056801	18232210.0
118.064697	1355155.0
120.080299	3159010.0
130.064697	20305290.0
131.072495	732704.375
132.080399	12428400.0
134.096298	145827.09375
146.0961	473942.1875
152.769897	126607.101562
163.122604	15237560.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123913
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123913
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123913
SCANS=6616
50.258999	136024.203125
65.0383	680289.1875
70.064796	196905.203125
78.740601	150579.40625
79.054199	159215.5
80.044701	175711.296875
80.049103	3066638.0
84.075401	247694.0
84.080399	3752266.0
90.045998	600025.375
91.054001	625241.875
92.049202	2346585.0
93.056801	537862.8125
94.064598	680295.8125
95.048897	438316.8125
96.044098	290910.40625
96.210899	170798.703125
103.053902	1026077.0
105.044502	212077.40625
105.069702	210364.796875
106.064796	6755885.0
110.059998	441588.90625
115.053902	936725.3125
117.056999	16942940.0
118.064796	1314260.0
120.080498	3173761.0
130.064896	19446560.0
131.072693	553590.6875
132.080597	13406450.0
134.096207	276561.1875
142.552002	160244.796875
146.0961	372252.90625
163.122894	16973220.0
173.498703	220792.59375
188.773407	180997.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123916
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123916
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123916
SCANS=6617
63.597301	163834.90625
64.085899	152578.59375
69.6623	151720.296875
70.064796	863417.8125
80.049202	840959.6875
84.0755	276471.1875
84.080498	4918840.0
84.925797	150598.703125
92.049301	743015.1875
94.064796	1989245.0
105.920998	486740.40625
106.064796	21045160.0
106.212502	235524.203125
120.080498	4536823.0
130.064896	4293595.0
131.880005	362303.90625
132.080505	31923780.0
132.276001	237675.5
132.285995	323080.8125
134.096207	320111.0
146.096207	1042873.0
152.067703	192059.296875
163.123001	315207.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123918
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123918
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123918
SCANS=6618
53.940498	180446.40625
54.859901	159494.296875
70.064903	798647.875
72.700401	150054.703125
73.154297	142660.203125
75.047401	160274.703125
80.049202	994530.375
84.0755	321907.3125
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94.064796	2060500.0
105.9216	219357.59375
106.064903	19385860.0
106.213203	258383.59375
120.080597	4905001.0
130.065002	4043982.0
131.882294	498867.40625
132.080597	32337440.0
132.285095	335129.90625
134.096405	529294.1875
146.0961	1478148.0
163.123199	264695.8125
163.435394	202830.703125
173.115097	174228.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123920
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123920
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123920
SCANS=6619
70.064796	487687.1875
80.049103	1004090.0
84.080399	3754269.0
92.049103	391318.40625
94.064796	2256527.0
105.913902	153354.90625
105.921204	293991.0
106.064796	17461440.0
106.212196	263412.8125
112.141602	164379.203125
118.0653	200149.296875
120.080399	4332777.0
120.088898	306946.5
130.064804	3576941.0
130.074707	201485.59375
131.881393	324980.3125
132.080505	27614610.0
132.275299	176075.59375
132.285095	306954.90625
134.096405	622059.125
146.096207	1805834.0
153.466995	156095.203125
163.122406	257862.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123922
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123922
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123922
SCANS=6620
54.117298	118656.5
55.162498	146592.40625
56.132702	147855.5
61.460899	117078.703125
62.181999	129170.796875
62.9813	132044.90625
66.173302	123541.203125
70.064598	394176.3125
70.485397	142037.59375
78.764	141332.203125
80.049301	802050.625
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84.080597	4255765.0
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92.049301	278212.90625
94.064796	1837415.0
105.922798	284390.0
106.065002	17628400.0
106.211098	317272.0
118.187401	130175.898438
120.080597	4217987.0
130.065094	3694650.0
131.871796	148411.5
131.883804	424423.3125
132.080597	26940790.0
132.284897	476503.09375
134.096695	475760.90625
145.060394	124831.601562
146.096298	1614362.0
163.122894	201928.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123924
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=L-(-)-Nicotine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CCC[C@H]1c2cccnc2
INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123924
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123924
SCANS=6621
51.659401	140789.296875
70.065002	199241.90625
80.049202	632418.625
82.461899	120820.398438
84.080498	3754817.0
94.064796	1189339.0
105.916801	132541.796875
105.924202	405191.1875
106.064796	16134410.0
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120.080498	3499795.0
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130.064896	3544363.0
131.884903	557027.125
132.080505	25130880.0
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134.096207	183850.0
143.114594	146378.296875
146.0961	1064834.0
163.123093	273444.6875
166.087006	144163.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123925
PEPMASS=205.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-alpha-Bisabolol - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123925
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123925
SCANS=6622
51.0233	22813.560547
53.039001	26019.130859
55.0546	87357.453125
55.575199	16799.310547
65.038803	52156.589844
67.054001	264309.5
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69.069702	200219.203125
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71.085602	33538.679688
77.038902	72654.523438
79.0541	382193.09375
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81.063698	163621.0
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81.078499	154595.90625
83.085297	182624.796875
83.091301	33993.761719
86.696999	17072.75
91.054398	122957.601562
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95.048897	150052.703125
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105.044502	128628.898438
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107.094498	248059.203125
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121.100998	24414920.0
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123.1166	4152962.0
123.127899	314211.6875
123.132698	134795.703125
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135.116699	10687540.0
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147.116699	83037.953125
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163.1483	2624907.0
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163.172104	90272.117188
173.476196	61134.71875
177.163895	433309.40625
177.182297	19901.630859
191.972107	58814.871094
205.195404	9169119.0
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205.228699	254636.40625
205.987793	85541.507812
206.199005	103118.296875
213.289093	17621.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123927
PEPMASS=205.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-alpha-Bisabolol - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123927
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123927
SCANS=6623
73.334999	426123.1875
81.069603	2464883.0
87.743797	424704.3125
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109.100899	5186328.0
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121.100899	10996530.0
121.111603	797235.125
123.1166	1940956.0
131.087097	521110.1875
135.116592	4273337.0
149.132294	12507620.0
149.146606	749790.625
163.147995	1321816.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123928
PEPMASS=205.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-alpha-Bisabolol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123928
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123928
SCANS=6624
51.9398	45006.46875
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55.054001	455312.90625
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65.0383	27633.800781
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107.0942	62840.210938
107.0979	24971.380859
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109.1008	788495.8125
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111.116501	152061.40625
114.9478	29643.650391
119.059998	24861.589844
119.085297	52812.210938
121.1008	3472677.0
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121.116302	119852.101562
123.0802	28851.730469
123.116402	322228.40625
123.127602	20804.449219
125.283203	7953.049805
132.958496	71039.507812
133.075897	23521.490234
133.101898	10866.719727
135.116501	497572.8125
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135.882095	7653.319824
137.131805	37091.199219
144.958298	9314.230469
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149.132202	1187002.0
149.147003	59090.101562
149.152893	35330.019531
159.946198	8873.30957
163.147903	102658.101562
163.977005	39953.339844
177.164398	13447.089844
177.956207	76548.648438
181.987396	8013.649902
191.971802	58292.488281
202.101196	323.220001
205.100906	15986.019531
205.195099	967094.8125
205.229401	28169.439453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123930
PEPMASS=205.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-alpha-Bisabolol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123930
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123930
SCANS=6625
50.015301	16292.110352
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65.0383	102012.296875
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205.218796	120106.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123932
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-alpha-Bisabolol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123932
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123932
SCANS=6626
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205.195206	15721300.0
205.218307	505410.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123934
PEPMASS=205.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-alpha-Bisabolol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123934
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123934
SCANS=6627
50.294998	453917.1875
50.418201	575952.875
53.038799	652968.8125
55.054001	8012979.0
55.057301	1737486.0
57.069698	1458972.0
63.357498	502051.40625
67.053902	7280480.0
69.069603	8415227.0
69.074203	1455240.0
79.053902	9984887.0
79.059601	1371774.0
81.069603	32324550.0
81.0756	4088529.0
83.084999	1863894.0
91.054001	9135098.0
91.060997	908819.0
93.069603	34499240.0
93.076897	3644571.0
95.048798	4386455.0
95.085197	16229270.0
95.092796	1654201.0
97.1008	1991579.0
97.1073	975155.0
103.054001	662619.3125
105.044403	2734700.0
105.069504	5800792.0
107.085197	15751000.0
107.093903	1246693.0
109.100899	11836500.0
111.117104	921109.375
119.085098	1695857.0
119.093903	557464.8125
121.100899	71198608.0
121.111603	5078049.0
121.1166	2624816.0
123.1166	4741508.0
133.076706	1021400.0
135.116592	9130015.0
149.132294	21889550.0
149.146896	979931.8125
163.147995	1509112.0
205.195206	16870520.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123936
PEPMASS=205.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-alpha-Bisabolol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123936
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123936
SCANS=6628
50.691799	420833.5
53.038399	530666.125
55.054001	3306320.0
55.057301	855629.8125
67.053902	2519566.0
68.9132	436554.09375
69.069504	2733862.0
70.244102	377104.59375
79.053902	4441140.0
81.069504	10651890.0
81.075401	1243980.0
83.085197	524526.125
91.054001	3747984.0
91.060898	898035.0
93.069504	12244980.0
93.076797	1396325.0
95.048798	2211239.0
95.085098	5471473.0
97.101402	434710.0
99.097	461514.59375
105.044701	1072414.0
105.069504	2180956.0
107.085197	4179831.0
109.100899	4498631.0
119.085503	394524.0
121.100899	23933540.0
121.111504	1683810.0
123.116402	1536446.0
133.076706	465592.40625
135.116699	2731422.0
149.132294	7558812.0
163.148193	795642.1875
205.195099	6230426.0
212.095505	455530.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123938
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-beta-Pinene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(C2CCC(=C)C1C2)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
INCHIAUX=WTARULDDTDQWMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123938
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123938
SCANS=6629
53.038399	590750.875
53.041599	117319.898438
55.054001	1748331.0
55.0574	330970.1875
55.0592	64174.558594
57.069599	840379.375
57.0732	155398.5
58.013401	36896.949219
61.413898	37441.539062
62.851898	35648.910156
65.0383	241670.0
66.046303	94022.632812
67.054001	3114157.0
67.058502	465449.1875
67.060699	132486.09375
69.069603	791441.875
69.074203	118206.601562
71.085503	45857.941406
79.053902	2004259.0
79.0597	242818.90625
80.061699	120293.898438
81.063599	387978.40625
81.069603	10881460.0
81.0756	1336818.0
81.0784	364059.1875
91.054001	320556.09375
93.069603	1045193.0
93.076897	99743.617188
95.048897	313084.5
95.085197	9516856.0
95.092903	933573.0
95.096298	307637.6875
96.637001	37881.359375
105.044502	259485.296875
107.085403	206692.59375
108.093803	75733.523438
109.100899	651875.3125
119.085297	40702.761719
137.132294	4871114.0
137.145401	272869.1875
137.150497	142865.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123940
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-beta-Pinene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(C2CCC(=C)C1C2)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
INCHIAUX=WTARULDDTDQWMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123940
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123940
SCANS=6630
53.038399	523608.90625
53.041599	127568.398438
55.054001	1465698.0
55.0574	305449.40625
55.0592	64599.0
57.069698	817352.625
57.0732	165823.90625
65.038399	256105.0
66.046402	103076.0
67.053902	3056334.0
67.058502	483482.6875
69.069603	858041.6875
69.074303	153526.0
71.085602	70003.828125
79.053902	2013444.0
79.059601	262758.59375
79.062698	82044.601562
80.061798	64995.558594
81.069603	10515760.0
81.0756	1363552.0
81.0784	366509.5
89.939697	46781.628906
91.054001	352596.3125
93.069603	805942.5
93.076797	109613.796875
95.048798	256242.59375
95.085197	9327687.0
95.092796	950285.375
95.096298	349328.5
101.279999	53877.519531
103.493599	53744.078125
105.044296	182820.203125
107.085098	155670.703125
109.100899	593278.3125
136.878906	41151.070312
137.132294	4767941.0
137.145401	291890.8125
137.151306	151772.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123941
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-beta-Pinene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(C2CCC(=C)C1C2)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
INCHIAUX=WTARULDDTDQWMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123941
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123941
SCANS=6631
53.038399	578699.125
53.0415	115025.601562
54.050701	68839.867188
55.054001	1548675.0
55.0574	317027.40625
57.069698	931085.375
57.0732	160616.203125
65.0383	267823.0
65.166	53761.960938
67.054001	2981399.0
67.058502	467458.5
67.213799	80405.960938
69.069603	761910.875
71.085602	88938.78125
79.053902	1914636.0
79.059601	255940.90625
80.062103	75586.257812
81.069603	10745440.0
81.0756	1348245.0
81.0783	342168.90625
91.054001	331520.0
93.069603	898269.8125
95.048897	437335.59375
95.085197	9477352.0
95.092903	902484.625
95.096199	312400.5
105.044296	235571.203125
107.085602	117241.101562
109.1008	605548.125
137.132294	5087770.0
173.498093	106392.296875
199.843704	68132.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123943
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-beta-Pinene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(C2CCC(=C)C1C2)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
INCHIAUX=WTARULDDTDQWMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123943
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123943
SCANS=6632
53.038399	614824.1875
55.054001	2014590.0
55.057301	414020.40625
56.697498	92082.929688
57.069599	812891.875
64.527199	115028.203125
65.0383	301888.1875
67.053902	3374886.0
67.058502	563048.8125
68.063202	96971.8125
69.069603	840011.8125
69.074303	226926.5
73.276398	95222.976562
79.053902	2134056.0
79.0597	255757.203125
80.062302	114722.5
81.069504	10696610.0
81.0756	1358934.0
81.0783	370296.8125
91.054199	176629.296875
93.069603	955940.625
95.048897	335137.59375
95.085197	8877613.0
95.092796	925771.625
95.096298	288807.90625
105.044601	285529.8125
107.085701	149808.203125
109.100899	671681.125
137.132202	5103484.0
156.700195	101831.0
173.497299	322773.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123945
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-beta-Pinene - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(C2CCC(=C)C1C2)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
INCHIAUX=WTARULDDTDQWMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123945
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123945
SCANS=6633
53.038399	471683.09375
53.0415	80236.273438
55.054001	1545295.0
55.0574	290023.8125
57.069599	1048112.0
57.0732	204576.203125
65.0383	174865.703125
65.041801	62082.96875
66.046303	49562.851562
67.053902	3376004.0
67.058502	513719.1875
69.069603	896339.625
69.074203	117841.398438
71.085297	123144.0
79.053902	1908901.0
79.059601	247249.796875
80.061699	58722.519531
81.069603	11644210.0
81.0756	1414352.0
81.0783	434716.3125
83.085503	67723.132812
91.054001	229092.40625
91.899498	51501.730469
93.069603	854326.625
95.049004	272171.59375
95.085197	10701190.0
95.092903	1032894.0
95.096298	383365.3125
105.044403	211086.203125
107.085701	103241.5
108.094101	81699.976562
109.100899	765612.625
122.109802	65269.070312
137.132294	5709545.0
137.145294	319081.1875
137.151199	154691.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123947
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-beta-Pinene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(C2CCC(=C)C1C2)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
INCHIAUX=WTARULDDTDQWMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123947
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123947
SCANS=6634
52.929298	24082.25
57.069698	463824.1875
57.0732	80569.203125
66.446404	23164.390625
67.054001	127646.796875
69.070099	23410.599609
71.085297	109106.203125
78.692101	22429.230469
79.054398	50039.261719
81.063698	309652.6875
81.069603	8860211.0
81.0756	1053575.0
81.0784	309002.6875
95.085197	9861073.0
95.092903	935737.625
95.096298	316731.1875
95.782997	22849.220703
109.100899	937821.875
109.110199	69955.929688
166.293106	34199.878906
173.473907	56237.058594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123949
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-beta-Pinene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(C2CCC(=C)C1C2)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
INCHIAUX=WTARULDDTDQWMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123949
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123949
SCANS=6635
57.069599	565786.3125
57.0732	112659.898438
67.053902	140647.09375
71.085197	111776.203125
79.054298	41064.210938
81.063499	300728.09375
81.069504	9509741.0
81.0755	1123142.0
81.0783	364677.40625
95.085098	10265310.0
95.092796	953608.1875
95.096199	382091.59375
109.1008	1144420.0
109.1101	86443.09375
127.545998	38243.109375
137.133499	44589.390625
149.725296	37809.289062
169.925903	45304.839844
173.497604	114875.601562
185.541107	40263.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123951
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-beta-Pinene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(C2CCC(=C)C1C2)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
INCHIAUX=WTARULDDTDQWMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123951
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123951
SCANS=6636
53.2411	38585.980469
53.750099	33819.640625
57.069599	505632.09375
60.412102	38342.898438
67.0541	107253.898438
71.085297	104571.796875
76.456497	36561.390625
81.069504	6866312.0
81.0756	798039.875
81.0783	257221.09375
88.512001	47732.890625
95.085197	8041501.0
95.092796	771193.875
95.096298	243096.59375
98.794701	38666.160156
109.100899	893149.625
129.055496	46019.199219
137.636597	40446.28125
140.029205	44489.488281
173.495697	140558.5
189.088593	39369.628906
198.7388	42756.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123953
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-beta-Pinene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(C2CCC(=C)C1C2)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
INCHIAUX=WTARULDDTDQWMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123953
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123953
SCANS=6637
57.069599	270992.59375
57.493198	26551.939453
67.054001	74946.90625
67.057701	37370.769531
71.085503	56685.921875
72.714203	36203.851562
81.069603	5205626.0
81.0756	595150.625
81.0783	181212.5
93.703796	27510.400391
95.085197	5973527.0
95.092796	559550.375
95.096199	202162.796875
99.810097	30867.650391
100.220703	28855.349609
109.100899	556880.3125
127.8937	30813.380859
127.908798	28118.449219
128.453293	31406.630859
156.504395	36802.53125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123955
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-beta-Pinene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(C2CCC(=C)C1C2)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
INCHIAUX=WTARULDDTDQWMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123955
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123955
SCANS=6638
52.929298	24082.25
57.069698	463824.1875
57.0732	80569.203125
66.446404	23164.390625
67.054001	127646.796875
69.070099	23410.599609
71.085297	109106.203125
78.692101	22429.230469
79.054398	50039.261719
81.063698	309652.6875
81.069603	8860211.0
81.0756	1053575.0
81.0784	309002.6875
95.085197	9861073.0
95.092903	935737.625
95.096298	316731.1875
95.782997	22849.220703
109.100899	937821.875
109.110199	69955.929688
166.293106	34199.878906
173.473907	56237.058594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123957
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-beta-Pinene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(C2CCC(=C)C1C2)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
INCHIAUX=WTARULDDTDQWMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123957
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123957
SCANS=6639
57.069599	565786.3125
57.0732	112659.898438
67.053902	140647.09375
71.085197	111776.203125
79.054298	41064.210938
81.063499	300728.09375
81.069504	9509741.0
81.0755	1123142.0
81.0783	364677.40625
95.085098	10265310.0
95.092796	953608.1875
95.096199	382091.59375
109.1008	1144420.0
109.1101	86443.09375
127.545998	38243.109375
137.133499	44589.390625
149.725296	37809.289062
169.925903	45304.839844
173.497604	114875.601562
185.541107	40263.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123959
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-beta-Pinene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(C2CCC(=C)C1C2)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
INCHIAUX=WTARULDDTDQWMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123959
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123959
SCANS=6640
57.069698	710474.875
57.073299	141237.296875
61.1362	56568.25
67.053902	236847.0
70.846199	75020.4375
71.085701	106525.796875
81.063599	337506.90625
81.069603	9930505.0
81.0756	1221710.0
81.0784	374967.09375
95.085197	11412810.0
95.092903	1097803.0
95.096298	415952.1875
109.100899	1203200.0
119.858398	60510.878906
146.637497	69721.070312
152.593399	69865.09375
185.932297	57747.761719
192.883194	58590.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123961
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-beta-Pinene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(C2CCC(=C)C1C2)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
INCHIAUX=WTARULDDTDQWMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123961
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123961
SCANS=6641
53.2411	38585.980469
53.750099	33819.640625
57.069599	505632.09375
60.412102	38342.898438
67.0541	107253.898438
71.085297	104571.796875
76.456497	36561.390625
81.069504	6866312.0
81.0756	798039.875
81.0783	257221.09375
88.512001	47732.890625
95.085197	8041501.0
95.092796	771193.875
95.096298	243096.59375
98.794701	38666.160156
109.100899	893149.625
129.055496	46019.199219
137.636597	40446.28125
140.029205	44489.488281
173.495697	140558.5
189.088593	39369.628906
198.7388	42756.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123963
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(±)-beta-Pinene - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(C2CCC(=C)C1C2)C
INCHI=InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
INCHIAUX=WTARULDDTDQWMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123963
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123963
SCANS=6642
57.069599	270992.59375
57.493198	26551.939453
67.054001	74946.90625
67.057701	37370.769531
71.085503	56685.921875
72.714203	36203.851562
81.069603	5205626.0
81.0756	595150.625
81.0783	181212.5
93.703796	27510.400391
95.085197	5973527.0
95.092796	559550.375
95.096199	202162.796875
99.810097	30867.650391
100.220703	28855.349609
109.100899	556880.3125
127.8937	30813.380859
127.908798	28118.449219
128.453293	31406.630859
156.504395	36802.53125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123964
PEPMASS=148.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UX9631000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccn(c1)Cc2ccco2
INCHI=InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
INCHIAUX=BTBFUBUCCJKJOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123964
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123964
SCANS=6643
51.0228	647249.1875
53.0354	795694.8125
53.038399	22488990.0
53.041599	4679868.0
53.043201	996162.125
59.8363	156743.0
68.829597	161451.09375
74.683701	145170.203125
81.027199	4266788.0
81.033203	127123696.0
81.0392	15832550.0
81.042099	4641609.0
84.9188	146357.0
148.0755	4746906.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123966
PEPMASS=148.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UX9631000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccn(c1)Cc2ccco2
INCHI=InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
INCHIAUX=BTBFUBUCCJKJOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123966
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123966
SCANS=6644
51.0229	551388.375
53.0354	901488.125
53.038399	23565850.0
53.041599	4724886.0
53.043201	1025893.0
58.9356	145836.40625
73.9739	139875.5
81.027298	4320744.0
81.033203	129882304.0
81.0392	15952600.0
81.042099	4651264.0
96.053101	130422.101562
97.029999	146655.0
148.0755	4349378.0
173.478394	256121.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123969
PEPMASS=148.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UX9631000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccn(c1)Cc2ccco2
INCHI=InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
INCHIAUX=BTBFUBUCCJKJOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123969
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123969
SCANS=6645
51.022701	515111.5
51.025299	321183.8125
53.038399	23384010.0
53.041599	5005474.0
53.043301	957454.375
80.0495	173385.296875
81.027298	4323702.0
81.033203	129360304.0
81.0392	16378360.0
81.042099	4801518.0
108.187599	165315.796875
135.537903	151500.09375
148.0755	4499823.0
173.497101	283205.1875
189.160095	191634.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123970
PEPMASS=148.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UX9631000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccn(c1)Cc2ccco2
INCHI=InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
INCHIAUX=BTBFUBUCCJKJOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123970
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123970
SCANS=6646
51.022701	598620.0
53.038399	21901730.0
53.041599	4717297.0
53.043301	959271.875
54.268299	187369.796875
59.787102	246993.59375
74.111603	205424.296875
81.027298	3849414.0
81.033203	113275200.0
81.0392	14647240.0
81.042099	3932482.0
148.075394	3524359.0
173.477097	211037.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123972
PEPMASS=148.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UX9631000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccn(c1)Cc2ccco2
INCHI=InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
INCHIAUX=BTBFUBUCCJKJOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123972
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123972
SCANS=6647
51.0229	458432.8125
51.824299	171404.796875
53.038399	15584940.0
53.041599	3328252.0
60.177502	171270.296875
65.137901	207194.09375
75.993599	168488.90625
81.027298	2921517.0
81.033203	89095360.0
81.0392	11350830.0
81.042099	2881455.0
89.841599	187660.40625
109.3899	166638.5
134.084305	197433.40625
148.075394	3558347.0
182.827194	188727.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123974
PEPMASS=148.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UX9631000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccn(c1)Cc2ccco2
INCHI=InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
INCHIAUX=BTBFUBUCCJKJOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123974
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123974
SCANS=6648
53.0387	130413.101562
74.831398	71196.546875
80.049202	811124.875
81.0271	2224659.0
81.033096	68431552.0
81.0392	8279261.0
81.042	2496253.0
204.830902	73712.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123976
PEPMASS=148.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UX9631000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccn(c1)Cc2ccco2
INCHI=InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
INCHIAUX=BTBFUBUCCJKJOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123976
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123976
SCANS=6649
51.198898	117852.101562
52.0308	161037.09375
53.038799	257233.40625
74.105103	129161.398438
80.049202	1268040.0
81.027298	3134310.0
81.033203	96073776.0
81.0392	11835180.0
81.042	3224474.0
113.0103	130478.796875
131.0513	132189.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123978
PEPMASS=148.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UX9631000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccn(c1)Cc2ccco2
INCHI=InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
INCHIAUX=BTBFUBUCCJKJOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123978
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123978
SCANS=6650
66.522499	190600.5
72.790604	226540.5
76.780899	200853.703125
80.049202	1207407.0
81.027298	2793808.0
81.033203	81391536.0
81.0392	10701980.0
81.042099	2840203.0
83.635597	208743.40625
162.338806	219844.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123980
PEPMASS=148.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UX9631000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccn(c1)Cc2ccco2
INCHI=InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
INCHIAUX=BTBFUBUCCJKJOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123980
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123980
SCANS=6651
51.065899	175313.09375
66.968597	149159.0
66.979599	159320.296875
67.097	148027.0
80.049202	814957.875
81.027298	2066954.0
81.033203	64690220.0
81.0392	7824097.0
81.042099	2338086.0
90.577904	170075.90625
157.630493	151305.296875
173.477997	332518.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123982
PEPMASS=148.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UX9631000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccn(c1)Cc2ccco2
INCHI=InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
INCHIAUX=BTBFUBUCCJKJOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123982
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123982
SCANS=6652
65.035599	88377.59375
74.397202	81434.34375
80.049202	373794.8125
81.027298	1246042.0
81.033203	37143552.0
81.039299	4646848.0
81.042099	1377616.0
84.721199	98407.382812
88.969902	85412.523438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123984
PEPMASS=148.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UX9631000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccn(c1)Cc2ccco2
INCHI=InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
INCHIAUX=BTBFUBUCCJKJOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123984
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123984
SCANS=6653
53.0387	130413.101562
74.831398	71196.546875
80.049202	811124.875
81.0271	2224659.0
81.033096	68431552.0
81.0392	8279261.0
81.042	2496253.0
204.830902	73712.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123985
PEPMASS=148.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UX9631000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccn(c1)Cc2ccco2
INCHI=InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
INCHIAUX=BTBFUBUCCJKJOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123985
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123985
SCANS=6654
51.198898	117852.101562
52.0308	161037.09375
53.038799	257233.40625
74.105103	129161.398438
80.049202	1268040.0
81.027298	3134310.0
81.033203	96073776.0
81.0392	11835180.0
81.042	3224474.0
113.0103	130478.796875
131.0513	132189.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123987
PEPMASS=148.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UX9631000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccn(c1)Cc2ccco2
INCHI=InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
INCHIAUX=BTBFUBUCCJKJOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123987
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123987
SCANS=6655
66.522499	190600.5
72.790604	226540.5
76.780899	200853.703125
80.049202	1207407.0
81.027298	2793808.0
81.033203	81391536.0
81.0392	10701980.0
81.042099	2840203.0
83.635597	208743.40625
162.338806	219844.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123989
PEPMASS=148.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UX9631000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccn(c1)Cc2ccco2
INCHI=InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
INCHIAUX=BTBFUBUCCJKJOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123989
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123989
SCANS=6656
51.065899	175313.09375
66.968597	149159.0
66.979599	159320.296875
67.097	148027.0
80.049202	814957.875
81.027298	2066954.0
81.033203	64690220.0
81.0392	7824097.0
81.042099	2338086.0
90.577904	170075.90625
157.630493	151305.296875
173.477997	332518.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123991
PEPMASS=148.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=UX9631000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccn(c1)Cc2ccco2
INCHI=InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
INCHIAUX=BTBFUBUCCJKJOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123991
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123991
SCANS=6657
65.035599	88377.59375
74.397202	81434.34375
80.049202	373794.8125
81.027298	1246042.0
81.033203	37143552.0
81.039299	4646848.0
81.042099	1377616.0
84.721199	98407.382812
88.969902	85412.523438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123993
PEPMASS=161.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethyl malonate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)OCC
INCHI=InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
INCHIAUX=IYXGSMUGOJNHAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123993
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123993
SCANS=6658
53.002399	15147.669922
53.0131	338514.6875
53.016399	79341.679688
53.997398	28018.480469
54.008598	24167.75
60.020901	28194.5
61.028099	26712.0
68.992104	101786.203125
68.996696	2718168.0
69.001404	421718.1875
69.003799	100305.203125
73.949203	14566.040039
79.038696	28229.050781
86.5634	12043.030273
87.000702	384321.6875
87.007301	11235400.0
87.013901	1339401.0
87.016998	433018.59375
89.011902	17797.589844
95.033401	11815.509766
101.022903	318089.09375
101.031502	33715.210938
105.017799	8274222.0
105.026604	764262.625
105.030602	293223.6875
107.022598	26205.580078
107.052498	15327.299805
109.048698	96869.296875
115.038498	14606690.0
115.048599	1170537.0
115.053101	507970.1875
117.043198	17739.769531
119.033501	379297.6875
119.0439	25072.990234
129.030106	15932.799805
132.601898	19382.929688
133.049194	27725740.0
133.0616	1789336.0
133.066895	962583.3125
134.054504	16490.009766
135.053406	71835.328125
136.763397	12940.610352
144.863495	15486.370117
147.064896	121027.101562
148.039993	17406.560547
161.080597	2367892.0
161.097198	93254.773438
161.103806	80965.0625
170.096207	30223.839844
173.495605	27203.679688
181.286407	15121.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123995
PEPMASS=161.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethyl malonate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)OCC
INCHI=InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
INCHIAUX=IYXGSMUGOJNHAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123995
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123995
SCANS=6659
53.013199	415018.59375
53.016399	86127.359375
53.997601	37126.828125
54.008598	27406.080078
60.021099	30734.369141
61.028198	19758.769531
68.992104	139210.90625
68.996803	3812081.0
69.001503	559158.0
69.003799	138594.09375
69.360603	20387.900391
72.980202	20945.859375
77.022903	20895.820312
87.000702	447147.59375
87.007301	13713230.0
87.014	1566320.0
87.016998	497043.8125
101.023003	389902.09375
101.031097	31994.300781
105.017899	9974638.0
105.026604	876238.5
105.030602	353430.8125
107.022499	22712.390625
109.048698	102054.601562
115.038597	18863770.0
115.048599	1454320.0
115.053101	629801.625
119.0336	461256.0
133.049301	35522620.0
133.061798	2174671.0
133.066895	1184643.0
133.499405	23316.300781
135.053604	86418.796875
147.065201	118618.703125
156.558807	18902.269531
161.080704	2924336.0
161.097198	119432.398438
161.104095	96401.273438
170.096603	26834.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123997
PEPMASS=161.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethyl malonate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)OCC
INCHI=InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
INCHIAUX=IYXGSMUGOJNHAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123997
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123997
SCANS=6660
52.715801	24745.75
53.013302	435555.5
53.016499	92431.453125
53.997501	28958.679688
54.008701	30428.119141
59.013401	26818.300781
63.614201	24559.019531
66.560898	22965.599609
68.992302	137308.40625
68.996902	3562176.0
69.001602	544590.125
69.003998	131862.296875
79.038696	39988.371094
80.440598	24521.640625
87.0009	412044.8125
87.0075	13022060.0
87.014099	1547308.0
87.017303	502813.5
89.659599	26756.460938
101.023201	393133.0
101.031197	30870.919922
105.018097	9432124.0
105.026802	836175.375
105.030899	354542.59375
105.9599	22881.039062
109.049103	106098.398438
115.038902	17154860.0
115.048897	1376780.0
115.053398	577746.375
119.033798	436126.8125
119.0439	46217.730469
129.030197	27258.400391
133.049606	35107860.0
133.061996	2236885.0
133.0672	1213712.0
134.054901	27754.75
135.054001	100841.796875
144.1017	30732.640625
147.065094	132764.296875
161.080994	3035963.0
161.097504	120806.203125
161.104401	105470.203125
196.042496	26721.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123999
PEPMASS=161.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethyl malonate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)OCC
INCHI=InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
INCHIAUX=IYXGSMUGOJNHAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123999
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006123999
SCANS=6661
53.013199	396069.59375
53.0163	82409.179688
54.008499	28237.980469
60.021	37701.109375
68.996803	3125520.0
69.001503	476238.8125
69.003799	113490.0
71.929497	24490.830078
77.022697	28734.949219
79.038696	35288.460938
87.000702	378315.6875
87.007301	11373740.0
87.013901	1345242.0
87.017097	443529.0
101.023003	338115.09375
101.030998	34700.261719
105.017899	8147052.0
105.026604	743827.625
105.030602	280617.09375
107.022903	27177.689453
109.048798	138711.796875
115.038597	14704830.0
115.048599	1162203.0
115.053101	494849.3125
119.033501	377879.0
133.049301	31501980.0
133.061707	2037741.0
133.066895	1053779.0
134.054199	32159.910156
135.054398	62370.21875
147.064896	115766.898438
161.080704	2506113.0
161.097198	99119.289062
196.273804	25027.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124000
PEPMASS=161.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethyl malonate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)OCC
INCHI=InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
INCHIAUX=IYXGSMUGOJNHAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124000
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124000
SCANS=6662
53.013199	297431.6875
53.0163	51916.550781
60.020901	34842.070312
65.953598	21614.070312
68.996696	2180434.0
69.001503	343438.1875
69.003799	74540.476562
73.278603	20685.089844
79.038498	35752.148438
87.000702	277307.40625
87.007202	8687111.0
87.013901	1039133.0
87.016998	338564.8125
101.022903	232103.40625
105.017799	5827053.0
105.026604	531307.625
105.030602	190819.0
109.048698	196127.0
115.038498	10607050.0
115.048599	852135.3125
115.053001	354287.3125
119.033501	266375.0
129.0298	38341.0
133.049194	23830710.0
133.0616	1533448.0
133.066895	829720.3125
135.053406	64172.941406
135.064499	21989.859375
147.065002	88623.90625
152.690994	19322.650391
161.080597	2059364.0
161.097	90850.640625
170.097794	24567.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124002
PEPMASS=161.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethyl malonate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)OCC
INCHI=InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
INCHIAUX=IYXGSMUGOJNHAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124002
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124002
SCANS=6663
60.020901	28413.490234
61.071701	7784.560059
63.315899	9715.049805
68.997299	23575.169922
72.025597	8713.299805
87.007301	2270773.0
87.013901	239019.5
87.016998	88035.59375
101.022903	35368.261719
105.017799	2372626.0
105.026604	205292.203125
105.030602	83374.507812
107.022301	9468.040039
109.049004	15892.719727
115.038498	17534820.0
115.048599	1338352.0
115.053001	596125.625
119.033501	55237.789062
124.566498	8966.549805
132.6026	16593.939453
133.049194	33664880.0
133.0616	2035508.0
133.066803	1162715.0
133.499207	9559.530273
135.054306	18415.859375
147.065399	19995.740234
160.010696	9611.320312
161.080597	7746888.0
161.097	344344.6875
161.103806	265188.1875
161.516907	8617.259766
170.096802	9403.169922
171.149399	11583.05957
172.275696	9029.019531
175.036896	10557.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124004
PEPMASS=161.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethyl malonate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)OCC
INCHI=InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
INCHIAUX=IYXGSMUGOJNHAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124004
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124004
SCANS=6664
60.021	50859.078125
68.997299	35979.050781
86.0	15153.540039
87.007401	3473296.0
87.014	380299.59375
87.017097	128457.898438
87.623001	12826.019531
100.075104	16524.949219
101.023003	70343.226562
105.017899	3833225.0
105.026703	335369.8125
105.030701	133359.296875
109.048897	18569.519531
115.038597	27475240.0
115.048698	2143891.0
115.0532	896921.125
117.195503	13554.769531
119.033501	109693.703125
132.836105	13229.860352
133.049301	51543560.0
133.061707	3175442.0
133.066895	1741425.0
135.054199	27444.669922
147.065598	30326.009766
161.080704	12186770.0
161.097107	570867.625
161.103897	395855.6875
170.096802	14139.129883
173.475998	27972.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124006
PEPMASS=161.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethyl malonate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)OCC
INCHI=InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
INCHIAUX=IYXGSMUGOJNHAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124006
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124006
SCANS=6665
52.846001	26079.449219
60.020901	62233.710938
64.7388	23059.269531
68.9972	41363.289062
87.007202	5338833.0
87.013901	567486.125
87.016998	209681.0
101.023003	111521.0
105.017799	5712979.0
105.026497	482161.0
105.030502	207134.703125
109.0485	73987.4375
109.056702	31636.669922
115.038498	41872928.0
115.0485	3155480.0
115.053001	1441634.0
119.033401	155343.09375
133.049103	82020144.0
133.061493	4909630.0
133.066803	2866607.0
133.497192	28039.990234
135.054398	55364.371094
147.064804	71919.71875
161.080505	8926811.0
161.096893	376986.8125
161.103699	296427.09375
169.060898	27360.730469
173.497803	53281.378906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124008
PEPMASS=161.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethyl malonate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)OCC
INCHI=InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
INCHIAUX=IYXGSMUGOJNHAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124008
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124008
SCANS=6666
50.8186	23983.330078
52.523701	25068.789062
55.9053	21270.289062
60.020802	57617.25
68.997299	44496.769531
87.000801	125284.796875
87.007301	3972049.0
87.014	439934.90625
87.017097	138199.796875
93.595802	21664.880859
101.022797	75909.648438
105.017899	4493646.0
105.026703	379585.6875
105.030602	148850.40625
109.048798	149717.296875
115.038597	32373050.0
115.048698	2524331.0
115.053101	1024584.0
119.033501	110090.703125
133.049301	63233200.0
133.061798	3940014.0
133.066895	2064175.0
135.054794	33751.078125
147.065598	54093.039062
161.080704	2027452.0
161.097107	75209.65625
173.476593	49382.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124010
PEPMASS=161.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethyl malonate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)OCC
INCHI=InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
INCHIAUX=IYXGSMUGOJNHAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124010
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124010
SCANS=6667
60.021198	34563.28125
68.997498	29115.929688
78.132301	11196.860352
86.000504	16920.160156
87.0075	2589404.0
87.014099	269709.5
87.017197	98288.546875
87.050301	14302.450195
101.023102	45407.898438
105.017998	2895403.0
105.026802	237697.296875
105.0308	103046.898438
109.048897	133777.40625
115.038803	20794310.0
115.048798	1532585.0
115.0532	688993.0
119.033699	83554.867188
133.0495	39584368.0
133.061905	2332984.0
133.067093	1336358.0
135.054398	17583.199219
147.065903	28513.960938
161.080994	3022118.0
161.097397	119171.203125
161.104095	101013.5
170.097595	13463.969727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124012
PEPMASS=161.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethyl malonate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)OCC
INCHI=InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
INCHIAUX=IYXGSMUGOJNHAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124012
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124012
SCANS=6668
53.013401	15992.75
57.6661	8881.900391
60.763901	7934.069824
68.996803	91770.898438
79.207802	8497.030273
82.036797	14216.19043
87.007401	340630.8125
105.018097	108946.0
115.030098	14896.44043
115.038696	208683.703125
132.849396	9379.160156
133.049301	461771.8125
161.081207	12541.459961
173.513107	11093.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124013
PEPMASS=205.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(.+/-.)-trans-Nerolidol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C
INCHI=InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
INCHIAUX=FQTLCLSUCSAZDY-SDNWHVSQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124013
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124013
SCANS=6669
51.0233	50549.308594
51.940102	49749.921875
53.038502	302121.40625
53.041599	76952.976562
54.337799	32616.460938
55.050701	158730.203125
55.054001	4014237.0
55.0574	790070.625
55.059101	158757.796875
57.069599	1056909.0
57.0732	199160.0
65.038399	174226.203125
67.053902	3217161.0
67.058502	496428.0
67.060699	123532.398438
68.034302	33770.480469
69.069603	4492142.0
69.074303	675890.125
69.076599	161086.5
71.085197	261216.703125
77.038696	181605.703125
78.046501	42828.75
79.053902	3662905.0
79.0597	469066.0
79.062401	143220.203125
80.062401	50867.859375
81.063599	410483.0
81.069603	11473490.0
81.0756	1452977.0
81.0784	426550.5
83.085197	1706838.0
83.091499	205989.296875
85.101196	76597.453125
91.054001	3225378.0
91.061096	331185.8125
93.062302	347039.90625
93.069504	11210080.0
93.076897	1153415.0
93.080299	412309.40625
94.040901	55150.300781
94.077499	50176.539062
95.048798	1354433.0
95.056297	114449.5
95.085197	8595055.0
95.092796	836217.375
95.096298	311678.6875
97.100899	1431193.0
97.108498	139728.0
97.112801	57673.410156
103.053902	185913.90625
103.9739	39322.5
105.044403	890187.875
105.069603	2049098.0
105.0784	171893.09375
106.077301	156811.703125
106.084801	42992.171875
107.085197	8454203.0
107.094398	719189.875
107.098297	304144.59375
108.093697	41575.460938
109.064499	383336.5
109.100899	7127495.0
109.110199	587926.625
109.114403	221612.796875
111.1166	704205.625
111.126099	58112.089844
119.059998	363542.59375
119.085197	547346.375
120.0933	103067.296875
121.100899	19284870.0
121.111603	1378728.0
121.116402	678815.625
123.080101	132239.796875
123.116501	4921034.0
123.1278	341880.09375
123.132301	149769.796875
125.132401	129544.703125
132.959	51602.039062
133.075806	184044.09375
133.100998	173665.59375
135.116592	7216299.0
135.129501	449883.59375
135.134598	214133.40625
137.132294	397714.6875
147.116592	192977.40625
149.132294	12027720.0
149.147095	598418.6875
149.153107	426128.3125
160.990799	47490.761719
161.132294	62136.898438
163.147995	1552587.0
163.164398	71553.1875
173.474396	89738.28125
177.163696	164009.796875
177.956497	53214.210938
205.195206	12839110.0
205.218704	426156.1875
205.2285	325677.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124015
PEPMASS=205.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(.+/-.)-trans-Nerolidol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C
INCHI=InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
INCHIAUX=FQTLCLSUCSAZDY-SDNWHVSQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124015
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124015
SCANS=6670
53.038601	594348.875
55.054001	9913142.0
55.0574	1843899.0
55.059299	425636.5
57.069698	2248910.0
65.038803	592280.625
65.588097	237965.0
67.053902	6955234.0
67.058403	1110345.0
69.069603	9572688.0
69.074303	1323930.0
69.557602	237519.5
71.085701	530704.375
79.053902	9235912.0
79.059601	1158942.0
81.069603	26124490.0
81.0756	3169622.0
81.0784	962728.375
83.085197	2659821.0
83.091301	567469.8125
91.054001	8171111.0
91.060898	670221.3125
92.482399	237200.0
93.069603	25144560.0
93.076897	2423572.0
93.080299	1125964.0
95.048798	4179764.0
95.085197	17623110.0
95.092796	1711675.0
97.100899	2672434.0
103.054199	472062.8125
105.044403	2497917.0
105.069603	5006387.0
106.077797	462570.5
107.085197	18154720.0
107.094299	1543722.0
107.641197	242220.203125
107.863503	269036.1875
109.064697	870219.3125
109.100899	14270330.0
109.1101	1113835.0
111.116501	1500082.0
119.059998	912926.375
119.068703	304929.09375
119.085403	1354837.0
121.100899	43492700.0
121.111603	3104589.0
121.116501	1435991.0
123.080399	490657.0
123.116501	9798687.0
123.127701	541929.375
133.076599	403659.3125
133.101593	573396.125
135.116592	14245390.0
135.129303	785572.125
137.131897	865165.6875
144.920395	315470.09375
147.116699	738499.125
149.132294	24751920.0
149.147095	1301126.0
161.2099	282772.40625
162.140594	273886.3125
163.148102	3215670.0
177.164398	399971.59375
181.065704	269672.5
205.195206	29533850.0
205.218704	993314.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124017
PEPMASS=205.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(.+/-.)-trans-Nerolidol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C
INCHI=InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
INCHIAUX=FQTLCLSUCSAZDY-SDNWHVSQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124017
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124017
SCANS=6671
55.054001	12463080.0
55.0574	2360911.0
57.069698	2597596.0
57.073002	1231823.0
65.038803	832250.875
66.977303	595500.125
67.053902	9172254.0
67.058502	1392439.0
68.359901	601380.1875
69.069603	11774660.0
69.074203	2116192.0
79.054001	10725220.0
79.0597	1421780.0
81.069603	30878470.0
81.0756	3860821.0
83.085197	4790147.0
83.091301	1201179.0
91.054001	9525685.0
91.060799	765096.125
93.069603	29234670.0
93.076897	2987412.0
94.339104	482621.6875
95.048798	3753871.0
95.085197	22578620.0
95.092903	2029803.0
97.100899	4240999.0
105.044502	2903214.0
105.069504	6052792.0
107.085297	22981010.0
107.094101	1938733.0
109.064499	1134975.0
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109.1101	1512747.0
111.116699	2087189.0
119.060097	1064597.0
119.084999	1561304.0
121.100899	50230380.0
121.111702	3622713.0
123.1166	13315170.0
135.116592	20068480.0
137.132507	872210.125
147.117798	565541.0
149.132294	33918120.0
149.147202	1622586.0
163.147995	4507008.0
205.195206	35727220.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124019
PEPMASS=205.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(.+/-.)-trans-Nerolidol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C
INCHI=InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
INCHIAUX=FQTLCLSUCSAZDY-SDNWHVSQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124019
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124019
SCANS=6672
53.038898	429244.40625
53.661598	415832.09375
55.0541	5868188.0
55.0574	1169382.0
57.069698	1292905.0
57.072701	825741.125
67.054001	5012396.0
67.058601	957083.875
69.069603	6490920.0
69.074303	1038058.0
75.108101	422044.5
79.054001	4960065.0
81.069603	18593630.0
81.075699	2370727.0
83.085297	2421743.0
91.054001	5569765.0
93.069603	18205850.0
93.076897	1821855.0
95.048798	2242033.0
95.085297	12464250.0
97.100899	2149762.0
105.044701	1548505.0
105.069702	3061596.0
107.085297	11839870.0
107.0942	1078097.0
109.064903	647254.125
109.100998	9469236.0
111.116997	653528.375
119.060204	725382.875
119.0858	1036408.0
121.100998	28214140.0
121.111603	2179991.0
123.1166	7179820.0
135.116699	10567960.0
137.131897	481991.8125
149.132507	17836710.0
149.146896	745748.6875
163.147797	2621718.0
173.497498	2201795.0
205.195404	19851870.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124021
PEPMASS=205.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(.+/-.)-trans-Nerolidol - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C
INCHI=InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
INCHIAUX=FQTLCLSUCSAZDY-SDNWHVSQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124021
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124021
SCANS=6673
55.054001	1948833.0
55.0574	536901.125
57.069801	471707.1875
67.053902	1397742.0
69.069603	1770863.0
79.053902	1684738.0
81.069603	4781130.0
81.0755	541743.1875
83.085403	678721.3125
90.924599	243655.59375
91.054001	1528195.0
93.069603	4317681.0
95.0494	576463.125
95.085197	3827315.0
97.100899	761839.875
103.678299	283646.3125
105.0448	445228.59375
105.069603	913362.3125
107.085197	3355774.0
109.100899	3046908.0
109.789497	269830.5
113.250504	270667.40625
121.100899	8804238.0
123.116699	2081303.0
126.175102	224862.296875
129.957901	257409.90625
135.116699	2822893.0
149.132401	5733379.0
163.147797	747721.6875
173.475693	965854.875
205.195297	6942022.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124023
PEPMASS=205.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(.+/-.)-trans-Nerolidol - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C
INCHI=InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
INCHIAUX=FQTLCLSUCSAZDY-SDNWHVSQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124023
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124023
SCANS=6674
67.063904	329690.90625
69.069801	452172.90625
69.734901	361304.3125
79.054398	755210.8125
81.069603	6689171.0
81.075401	806997.0
83.085701	522099.90625
93.069603	1508238.0
95.085197	14842600.0
95.092903	1413003.0
97.1008	972947.6875
107.085297	4798423.0
109.1008	21111720.0
109.110199	1736238.0
111.116501	1339045.0
121.100899	26208160.0
121.111603	1875438.0
123.1166	12436030.0
123.127502	634145.3125
125.1325	404049.59375
127.840202	393827.3125
131.052795	374472.40625
135.116592	25402260.0
135.129501	1421319.0
137.132507	392776.0
149.132294	52905568.0
149.147095	2606779.0
149.153198	1836517.0
163.147995	8018087.0
177.164001	1392702.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124025
PEPMASS=205.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(.+/-.)-trans-Nerolidol - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C
INCHI=InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
INCHIAUX=FQTLCLSUCSAZDY-SDNWHVSQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124025
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124025
SCANS=6675
54.158199	375406.0
81.069603	1181632.0
82.4552	367315.40625
95.085197	2864349.0
107.085503	972740.3125
109.1008	4871271.0
111.1166	420450.40625
113.831802	354261.59375
118.009903	387171.3125
121.100899	6184009.0
121.111504	645149.8125
123.116501	2555828.0
132.985992	358912.8125
135.116592	5317403.0
149.132294	10885640.0
163.147903	1163622.0
173.474701	914521.875
192.1745	341066.6875
202.315903	401275.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124027
PEPMASS=205.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(.+/-.)-trans-Nerolidol - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C
INCHI=InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
INCHIAUX=FQTLCLSUCSAZDY-SDNWHVSQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124027
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124027
SCANS=6676
67.053902	120712.5
81.069603	589604.5
93.070198	130615.703125
95.085197	1508526.0
95.092903	172308.796875
97.100998	126925.101562
106.130203	70997.117188
106.138496	68036.882812
107.085403	456673.90625
109.100899	1928636.0
111.117401	81011.109375
121.100899	2421783.0
123.1166	1120031.0
127.280602	79813.773438
131.335403	64572.878906
135.116699	2635292.0
143.070602	80926.921875
149.132401	4754142.0
149.147202	210713.5
163.1483	791552.6875
173.474899	142994.90625
177.164703	151887.90625
184.924393	67369.023438
191.972107	434138.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124029
PEPMASS=404.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1806732 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
INCHI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
INCHIAUX=MAYCICSNZYXLHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124029
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124029
SCANS=6677
52.018501	13176.889648
53.002102	568912.5
53.005299	117717.898438
53.007	28336.730469
53.111599	9647.44043
54.010201	19107.0
55.017799	74841.046875
55.021099	18753.390625
55.054199	83242.703125
55.0574	21608.650391
57.033401	51705.46875
58.525398	9594.929688
71.080399	645884.3125
71.085297	18290240.0
71.090302	2661992.0
71.092697	689200.625
72.0886	213648.0
72.093597	24976.199219
78.008698	23753.589844
79.054802	12534.320312
81.069801	214718.0
81.0755	22045.349609
87.043999	16564.390625
89.0597	17521.949219
99.080299	19776560.0
99.088303	1901140.0
99.092003	722240.8125
100.083603	271953.8125
116.107002	198920.59375
117.091003	110747.101562
155.108093	15432.389648
173.117493	286559.3125
202.077606	699.559998
269.892914	12568.629883
270.562714	13293.69043
271.191193	41069080.0
272.194489	1233388.0
272.246307	34978.328125
298.4953	24832.470703
404.30191	39565.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124031
PEPMASS=404.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1806732 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
INCHI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
INCHIAUX=MAYCICSNZYXLHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124031
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124031
SCANS=6678
53.0019	278813.8125
55.017899	85139.632812
55.0541	171709.59375
57.033501	65073.691406
71.080299	1019529.0
71.085197	27955580.0
71.090103	3957051.0
71.092499	1010164.0
72.088501	264479.40625
81.069603	284743.5
99.080101	33022660.0
99.088097	3033216.0
99.091797	1140556.0
100.083397	395278.59375
108.749001	45242.378906
111.119904	41079.578125
116.106697	300611.59375
117.090797	221570.0
124.255402	51790.558594
173.116898	523937.0
173.476593	89305.03125
271.190704	92901376.0
272.194	3151696.0
404.30011	96592.15625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124033
PEPMASS=404.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1806732 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
INCHI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
INCHIAUX=MAYCICSNZYXLHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124033
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124033
SCANS=6679
52.186001	33970.199219
53.002102	224249.203125
55.018002	78054.8125
55.0541	142923.203125
57.033501	65810.476562
58.132702	37742.941406
66.271103	37525.128906
66.613403	38723.128906
71.080399	840792.375
71.085297	26084830.0
71.090202	3868489.0
71.092598	1101561.0
72.0886	306220.8125
73.454697	38423.621094
81.069702	322583.5
99.0802	30927800.0
99.088303	2954789.0
99.092003	1166555.0
100.083603	476480.09375
116.106697	290175.59375
117.090698	155792.40625
133.237	39048.460938
173.117096	415862.90625
173.502808	102281.601562
271.19101	83846552.0
271.24231	2098173.0
272.194305	2870001.0
272.245911	82742.84375
272.500702	50024.480469
404.302307	99507.273438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124035
PEPMASS=404.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1806732 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
INCHI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
INCHIAUX=MAYCICSNZYXLHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124035
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124035
SCANS=6680
53.001999	128195.0
55.017899	50604.609375
55.054199	62023.070312
57.033699	49403.609375
57.0369	40887.78125
65.141403	39994.609375
71.080299	560860.0
71.085197	15018750.0
71.090103	2210573.0
71.092499	544885.8125
72.088501	146694.0
81.069603	186625.40625
99.080101	17842720.0
99.088097	1706626.0
99.091797	577109.375
100.083397	240058.0
100.9888	47835.710938
116.106598	159564.5
117.091003	98096.96875
173.117203	280154.09375
202.234207	37994.738281
221.372803	32592.710938
271.190613	49870780.0
272.193909	1847819.0
319.318909	46330.460938
404.303009	82374.953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124037
PEPMASS=404.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1806732 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
INCHI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
INCHIAUX=MAYCICSNZYXLHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124037
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124037
SCANS=6681
51.163399	29558.869141
52.651901	32874.160156
52.9114	26478.980469
53.0023	39999.070312
53.427101	26271.009766
55.054298	48002.429688
71.085297	5752852.0
71.090202	855720.0
71.092598	214346.90625
72.088997	56622.390625
77.623398	29678.509766
81.069901	46549.710938
99.0802	7020604.0
99.088203	672062.1875
99.091904	241297.40625
100.083702	94200.40625
108.5159	27535.650391
116.1073	60716.460938
117.0914	45101.378906
117.101799	27213.730469
129.054794	29214.810547
173.117004	81222.742188
262.671997	33037.941406
271.190887	20789560.0
272.194214	732463.875
280.88089	29795.849609
404.303192	35973.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124039
PEPMASS=404.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1806732 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
INCHI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
INCHIAUX=MAYCICSNZYXLHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124039
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124039
SCANS=6682
52.613899	16233.589844
53.001999	19921.080078
53.417599	17328.310547
55.0541	46506.289062
57.033298	37459.289062
71.0065	258328.09375
71.085197	14690050.0
71.147102	19240.830078
71.153099	22859.5
71.161598	45222.539062
71.166702	215785.5
71.252502	15792.070312
72.088501	27906.669922
73.828697	15910.110352
81.069603	172079.203125
83.440804	14637.240234
98.950699	130182.703125
99.0802	8866085.0
99.206001	28401.980469
99.214302	108561.296875
116.106598	141117.0
117.0905	82857.0625
122.808601	16516.640625
129.9487	15301.80957
173.117004	147566.5
184.9422	18641.919922
270.605103	92246.640625
271.190887	10847630.0
271.761688	36807.488281
271.798309	73323.070312
272.194214	60365.308594
387.645905	17110.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124041
PEPMASS=404.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1806732 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
INCHI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
INCHIAUX=MAYCICSNZYXLHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124041
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124041
SCANS=6683
50.128101	167553.203125
70.686096	176718.0
71.006897	340536.5
71.085197	15500430.0
71.161201	200534.0
71.165901	241370.796875
71.985603	160788.796875
72.009903	149348.5
78.308098	156665.0
81.069702	254415.703125
99.080101	9461254.0
106.080803	155240.296875
116.106697	206966.703125
135.219894	169850.40625
141.854706	153490.09375
173.116898	182360.796875
206.857407	194427.40625
213.981293	176349.203125
250.419495	164444.796875
267.218903	161144.59375
271.190704	9965472.0
332.685303	180805.09375
337.464294	164061.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124043
PEPMASS=404.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1806732 - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
INCHI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
INCHIAUX=MAYCICSNZYXLHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124043
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124043
SCANS=6684
68.619301	125768.101562
71.085403	7338986.0
99.080399	3636219.0
172.340103	168327.40625
215.880402	128481.703125
240.951599	126130.898438
271.191193	3564293.0
271.225311	172742.40625
276.746185	136814.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124044
PEPMASS=329.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Docosahexaenoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
INCHI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
INCHIAUX=MBMBGCFOFBJSGT-KUBAVDMBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124044
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124044
SCANS=6685
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118.078003	9253.040039
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199.167694	12030.639648
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201.163498	60283.949219
203.179092	28262.759766
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211.149506	11096.849609
213.128601	10926.620117
213.163101	23053.669922
215.179596	76289.078125
219.138504	29734.439453
221.154495	22655.109375
223.149902	12056.980469
223.580994	8128.72998
227.144302	17336.019531
227.177795	17551.089844
229.159607	12783.509766
229.196106	17872.939453
233.1539	24039.990234
235.169693	11070.610352
239.180099	13210.150391
241.1595	13317.55957
245.153793	25428.570312
247.169296	29408.449219
257.26709	17438.759766
259.169312	39855.390625
261.185608	9355.299805
265.199707	10276.740234
269.190613	8707.129883
269.226593	47367.820312
273.185608	17068.060547
283.205994	22577.630859
283.241699	9421.389648
287.201111	9842.639648
293.226715	45018.808594
300.444702	8251.740234
304.344696	9887.219727
311.237488	58838.5
329.248108	971199.5
330.251404	26036.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124046
PEPMASS=329.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Docosahexaenoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
INCHI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
INCHIAUX=MBMBGCFOFBJSGT-KUBAVDMBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124046
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124046
SCANS=6686
55.0177	11726.030273
55.054001	47957.671875
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65.038498	11533.740234
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103.0541	11410.509766
105.044502	9924.139648
105.069504	202097.296875
107.085197	120427.296875
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115.054001	8473.669922
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149.096497	19784.029297
149.132004	53462.039062
153.091507	18101.199219
155.086105	19168.189453
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203.180801	16695.339844
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207.137802	37979.550781
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217.123703	11340.179688
218.357193	9446.610352
219.138306	41916.550781
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223.147598	16526.710938
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235.170197	11878.429688
241.161194	19086.769531
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247.169907	26985.939453
249.185303	8896.219727
251.181107	8896.30957
255.1754	11366.339844
259.170197	23533.589844
267.212189	11700.889648
269.226715	36952.53125
273.186615	15335.44043
283.207092	16561.130859
293.2276	21822.130859
311.23761	58538.789062
329.247894	825605.6875
330.251099	26882.060547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124048
PEPMASS=329.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Docosahexaenoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
INCHI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
INCHIAUX=MBMBGCFOFBJSGT-KUBAVDMBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124048
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124048
SCANS=6687
55.0541	87306.03125
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61.959	12909.169922
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73.191704	10467.089844
79.054001	243286.40625
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81.069603	312735.59375
81.0755	31612.210938
83.049202	19897.919922
83.085602	28192.669922
85.065002	15835.700195
91.054001	384426.8125
91.060898	28111.029297
93.069603	430854.6875
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105.0448	28482.310547
105.069504	339336.40625
106.997803	12155.790039
107.085297	279480.1875
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121.100899	257717.5
123.116501	91150.90625
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129.069702	115572.101562
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135.0802	72842.570312
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293.226501	74050.390625
311.23761	144888.0
329.248199	1611093.0
330.251892	54004.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124050
PEPMASS=329.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Docosahexaenoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
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INCHIAUX=MBMBGCFOFBJSGT-KUBAVDMBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124050
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124050
SCANS=6688
55.054401	11842.179688
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123.1166	12125.400391
129.055298	11953.19043
131.085403	59661.398438
133.100998	45950.019531
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136.132507	8868.759766
143.085999	18582.490234
145.101105	56900.589844
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157.102005	11422.160156
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201.164795	13552.889648
215.143799	9605.160156
215.179901	22397.919922
229.160706	11036.120117
247.171494	14571.040039
259.170593	14215.160156
269.227692	8391.759766
293.227905	11391.160156
311.237488	23666.019531
329.248505	280720.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124052
PEPMASS=329.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Docosahexaenoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
INCHI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
INCHIAUX=MBMBGCFOFBJSGT-KUBAVDMBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124052
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124052
SCANS=6689
89.434799	3600.300049
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143.085602	18977.220703
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161.097107	17682.359375
161.132294	178850.5
163.113098	16568.240234
163.147995	188347.703125
163.164597	16350.730469
165.091599	17031.160156
165.163895	8985.339844
167.089203	7556.540039
167.106598	47301.019531
169.101105	45851.230469
171.1035	6581.5
171.116699	61024.789062
173.0961	33968.070312
173.132401	134241.90625
175.111893	27353.710938
175.148102	236581.296875
177.128204	18163.25
177.163696	104252.898438
179.106506	48583.019531
181.101196	25678.449219
181.122406	44545.730469
183.116898	53096.839844
185.097198	9914.019531
185.132599	51638.980469
187.111603	59275.558594
187.129196	12263.969727
187.148102	156543.90625
188.151993	9171.480469
189.127502	40772.949219
189.163895	99074.867188
191.106705	26430.320312
191.144104	13727.019531
193.122406	130409.0
195.117401	39084.941406
195.138107	68089.757812
197.132507	50100.269531
199.111496	33957.269531
199.148193	52274.449219
201.127808	64317.980469
201.163895	230110.703125
203.107697	13420.69043
203.143295	19551.330078
203.179199	38674.621094
205.122498	103683.601562
207.138	205502.796875
209.132599	67144.15625
209.154694	37784.25
211.148605	67535.976562
213.127808	46532.128906
213.164093	61930.03125
215.143494	55209.738281
215.179703	301017.09375
216.183701	11754.549805
217.121902	24005.939453
217.160095	12147.950195
219.138107	156085.90625
221.154007	97083.5625
223.148102	104227.5
225.164001	35698.941406
225.190201	8830.780273
227.143494	87129.632812
227.179504	114760.203125
229.159103	69176.171875
229.195297	105795.0
231.137695	50842.03125
233.1539	174334.40625
235.169693	71300.40625
237.164093	72608.40625
241.158997	140292.09375
241.193695	20650.539062
243.175507	25583.019531
243.209793	13991.889648
245.154007	159210.09375
247.1698	238154.203125
249.185196	46159.441406
251.179703	51092.53125
255.174698	82282.078125
259.169891	211165.09375
261.186096	26477.490234
263.201599	12982.330078
265.195587	122946.601562
267.210999	55113.769531
269.191711	57477.808594
269.226898	279883.8125
273.185394	152523.296875
283.206207	281704.3125
283.243195	54793.699219
284.209412	9674.900391
287.201294	167010.59375
293.227112	678005.875
294.230499	34841.289062
297.244507	15482.790039
301.215302	28059.130859
311.237793	1474960.0
312.241699	56406.261719
329.250702	44766.230469
330.252289	9829.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124053
PEPMASS=129.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Monomethyl glutaric acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)CCCC(=O)O
INCHI=InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)
INCHIAUX=IBMRTYCHDPMBFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124053
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124053
SCANS=6690
53.0023	13655.480469
53.013401	24074.160156
55.0145	63393.761719
55.0177	1874342.0
55.021099	356621.3125
55.0229	68630.78125
55.054401	20208.029297
58.917301	29160.169922
58.985401	12858.530273
59.013	82032.632812
59.0453	1342504.0
59.049	36611128.0
59.052799	6470011.0
59.054699	1374669.0
59.0798	31785.119141
69.033401	134359.90625
69.038002	15855.389648
73.064598	37223.71875
87.043999	45989.089844
100.764603	20383.279297
100.916801	9285.30957
101.059601	31042360.0
101.067902	2777702.0
101.071602	1085680.0
101.357101	12272.0
113.0187	13163.280273
115.014397	34950.808594
119.679001	7986.930176
129.054703	1019711.0
129.066605	60884.78125
129.071396	34878.789062
192.837402	11515.570312
202.078506	729.090027
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124055
PEPMASS=129.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Monomethyl glutaric acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)CCCC(=O)O
INCHI=InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)
INCHIAUX=IBMRTYCHDPMBFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124055
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124055
SCANS=6691
53.013401	27163.599609
53.0159	15339.370117
55.0144	70295.476562
55.0177	2102944.0
55.021099	396171.0
55.0228	89777.820312
55.054199	29319.759766
58.917	42319.851562
59.013	99496.398438
59.0453	1426678.0
59.048901	41751640.0
59.0527	7201036.0
59.0546	1705108.0
59.181801	29965.529297
59.184502	16612.140625
68.329597	14038.530273
69.033203	216509.296875
69.037903	30460.480469
73.064499	45168.320312
80.573196	12027.759766
87.0438	57818.800781
90.732399	12656.5
94.502602	13462.089844
100.764099	27114.330078
101.059502	33162910.0
101.067802	2914197.0
101.071503	1203763.0
101.357399	20055.449219
115.014503	62617.449219
129.054504	1086846.0
133.025299	15940.179688
153.653305	14497.549805
205.784897	13270.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124057
PEPMASS=129.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Monomethyl glutaric acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)CCCC(=O)O
INCHI=InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)
INCHIAUX=IBMRTYCHDPMBFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124057
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124057
SCANS=6692
53.240398	8245.589844
59.009899	13570.610352
59.012901	133134.703125
59.048901	331212.0
59.0527	40037.960938
64.501198	9263.679688
100.764	15774.860352
101.059303	43649472.0
101.067596	3301866.0
101.071198	1508506.0
101.357101	15751.769531
127.033401	16106.19043
129.054306	3254441.0
129.066299	160086.90625
129.071106	103746.203125
147.064896	111512.898438
161.080597	167894.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124059
PEPMASS=129.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Monomethyl glutaric acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)CCCC(=O)O
INCHI=InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)
INCHIAUX=IBMRTYCHDPMBFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124059
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124059
SCANS=6693
57.442001	262874.5
59.012901	504361.3125
59.048901	1221740.0
61.050598	240512.40625
65.178802	232686.40625
71.411598	236495.0
101.059303	187552400.0
101.067596	13612540.0
101.071198	6577917.0
119.1371	269696.8125
165.954193	312017.1875
193.371597	250614.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124061
PEPMASS=129.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Monomethyl glutaric acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)CCCC(=O)O
INCHI=InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)
INCHIAUX=IBMRTYCHDPMBFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124061
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124061
SCANS=6694
53.503399	14940.25
59.012901	93954.828125
59.048901	289840.09375
59.052502	35208.179688
66.865997	11529.910156
83.590103	13425.410156
97.145401	14767.230469
101.059303	33878672.0
101.067596	2401433.0
101.071098	1178826.0
113.018402	39499.21875
115.014198	169127.796875
127.034203	198402.203125
129.030701	20898.25
129.055405	26490.289062
133.024704	46761.25
147.065598	26071.679688
161.080704	39902.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124062
PEPMASS=129.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Monomethyl glutaric acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)CCCC(=O)O
INCHI=InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)
INCHIAUX=IBMRTYCHDPMBFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124062
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124062
SCANS=6695
55.833801	8717.089844
59.012901	53912.449219
59.049	141166.796875
59.052601	19114.929688
69.234497	8885.179688
75.188599	9127.80957
101.059303	18324380.0
101.067703	1360932.0
101.071198	666964.125
103.223396	8785.389648
111.081299	11022.450195
111.117302	10947.490234
113.018402	36922.589844
115.014297	249606.796875
115.0243	15545.030273
127.034203	281427.5
129.029694	25971.339844
129.054794	22659.560547
133.024796	74585.40625
147.038696	9303.200195
147.065506	27218.679688
161.080704	37586.140625
173.495804	18141.710938
206.880798	8461.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124064
PEPMASS=207.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2690 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)c1ccc(cc1)CC(=O)OC
INCHI=InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3
INCHIAUX=HXVTYMWVMVKVTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124064
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124064
SCANS=6696
50.015202	12352.69043
51.023102	17435.910156
53.013199	27118.900391
53.0159	11004.0
55.054001	24825.019531
57.0662	369956.09375
57.069599	10497110.0
57.0732	1823399.0
57.075001	422927.40625
63.023102	19201.519531
63.846699	7667.470215
65.0383	212342.203125
65.042702	27246.859375
79.054604	10476.179688
89.038498	29374.609375
90.0467	17349.910156
90.801804	9030.94043
91.053902	24784110.0
91.060997	2428993.0
91.064201	882642.5
92.0578	9513.160156
93.069603	11678.139648
95.049797	10882.200195
104.062202	20945.939453
105.069603	209016.40625
107.085297	34798.160156
115.054199	10071.929688
117.069603	349626.40625
117.079697	19729.240234
119.049896	15885.94043
119.085297	258857.5
131.085602	22583.490234
132.093094	410381.40625
139.351593	9120.160156
145.102005	14350.969727
146.197296	14965.459961
146.207504	18874.730469
147.116592	1883976.0
147.130905	96193.421875
147.136993	63541.890625
151.075104	4071499.0
151.090393	181769.5
151.096695	121256.203125
174.996796	8605.150391
207.139496	17145.970703
214.881897	8711.19043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124066
PEPMASS=207.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2690 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)c1ccc(cc1)CC(=O)OC
INCHI=InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3
INCHIAUX=HXVTYMWVMVKVTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124066
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124066
SCANS=6697
51.023201	11408.139648
53.013302	11472.540039
55.054001	9828.55957
57.0662	182893.796875
57.069698	4881931.0
57.0732	811535.125
57.075001	182138.296875
57.097401	10152.299805
59.862202	7950.209961
63.022999	10675.30957
65.038399	95943.1875
65.042503	13012.639648
65.884903	7982.740234
67.8358	7520.75
75.332802	7981.009766
86.1157	8490.650391
89.039101	9685.639648
90.046501	11704.780273
91.053902	11248850.0
91.061096	1045600.0
91.064201	373046.3125
105.069603	95298.257812
107.085602	18009.519531
117.069702	188538.703125
117.079697	14773.280273
119.049004	51066.589844
119.085197	135322.0
131.085999	14794.580078
132.093094	214890.59375
146.194595	13657.589844
147.116699	933950.125
147.130707	42352.761719
147.136703	32364.130859
151.075195	2149266.0
151.090393	86812.40625
151.096893	63212.519531
168.903	7914.200195
215.472305	8225.55957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124068
PEPMASS=325.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=butyrin - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
INCHI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
INCHIAUX=UYXTWWCETRIEDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124068
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124068
SCANS=6698
71.0439	310798.09375
71.048798	9678344.0
71.053802	1237665.0
71.056099	324187.3125
73.606499	48871.859375
89.059898	63430.070312
111.041298	565134.625
111.050499	99341.117188
131.514297	43719.328125
150.636398	58556.910156
168.562393	50112.488281
215.127899	23867380.0
216.131302	244381.296875
220.595901	46503.011719
237.109802	23178760.0
238.112793	185830.0
253.936203	54693.839844
255.120895	55051.050781
325.162689	45772780.0
326.166199	586548.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124071
PEPMASS=325.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=butyrin - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
INCHI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
INCHIAUX=UYXTWWCETRIEDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124071
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124071
SCANS=6699
53.4935	46953.601562
57.257999	50195.890625
57.9044	43939.550781
71.043999	312736.09375
71.048798	9236887.0
71.053802	1175427.0
71.056099	310839.09375
72.052498	53752.351562
89.059502	62866.050781
111.041199	473015.3125
128.832794	40548.28125
145.086304	62504.640625
157.676895	43959.789062
173.476593	106355.601562
196.622101	54791.828125
197.623993	40958.75
205.117004	42553.089844
215.127899	24431850.0
216.131195	252234.09375
237.109695	23439730.0
238.113297	184119.796875
325.162598	46872380.0
326.166199	585657.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124072
PEPMASS=325.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=butyrin - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
INCHI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
INCHIAUX=UYXTWWCETRIEDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124072
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124072
SCANS=6700
61.917999	55334.730469
69.833199	48638.261719
71.048798	9837813.0
71.053802	1258294.0
71.056099	348919.59375
75.917198	49371.710938
89.059898	50438.730469
111.041397	446312.40625
215.127899	25369690.0
215.163895	667379.625
216.131302	203761.59375
237.109695	24210830.0
237.151794	624618.625
238.113007	246358.796875
258.358398	56840.179688
325.162598	48308008.0
326.165985	577738.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124074
PEPMASS=325.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=butyrin - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
INCHI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
INCHIAUX=UYXTWWCETRIEDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124074
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124074
SCANS=6701
55.2985	47095.699219
71.043999	328909.09375
71.048798	9341779.0
71.053802	1232730.0
71.056099	332508.09375
92.429703	45787.960938
111.041298	526199.3125
145.086304	66332.632812
215.127808	24016670.0
215.163895	608577.625
216.131195	297270.6875
237.109695	23447640.0
237.151703	641379.125
238.1129	207439.90625
283.742889	51923.609375
325.162506	48021632.0
326.165985	671368.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124076
PEPMASS=325.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=butyrin - 40.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
INCHI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
INCHIAUX=UYXTWWCETRIEDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124076
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124076
SCANS=6702
71.0439	277437.59375
71.048798	8462919.0
71.053703	1098900.0
71.056099	293804.1875
71.7444	48285.511719
92.850601	51423.671875
111.041298	451329.6875
147.175705	51091.539062
160.561493	51733.070312
215.127808	22776820.0
215.163605	590933.875
216.131302	188841.0
237.109604	22304570.0
237.151596	600441.625
238.112701	203997.59375
325.162506	45398120.0
326.130096	53626.101562
326.165985	683412.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124078
PEPMASS=325.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=butyrin - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
INCHI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
INCHIAUX=UYXTWWCETRIEDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124078
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124078
SCANS=6703
104.4161	28601.080078
110.282303	35485.039062
111.041702	49813.589844
158.420105	38342.160156
173.5009	64501.539062
215.127808	44932128.0
215.152802	1842580.0
215.163696	1438952.0
237.109802	164728608.0
237.139008	5854002.0
237.151993	4949212.0
238.113098	535277.375
255.120407	265462.59375
306.645996	55132.601562
325.163086	17695340.0
326.166412	8868620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124080
PEPMASS=325.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=butyrin - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
INCHI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
INCHIAUX=UYXTWWCETRIEDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124080
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124080
SCANS=6704
110.330399	45976.710938
111.041199	43705.539062
175.9431	50305.25
185.782303	71928.34375
191.888596	65267.050781
215.128006	50193608.0
215.153	2183040.0
215.163895	1578885.0
237.110001	178401408.0
237.139404	6703797.0
237.152206	5157311.0
238.113495	237752.703125
255.120407	308165.40625
269.136292	101318.0
325.163391	10975630.0
326.166809	11572310.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124082
PEPMASS=325.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=butyrin - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
INCHI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
INCHIAUX=UYXTWWCETRIEDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124082
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124082
SCANS=6705
87.377197	28076.019531
93.956802	24757.160156
111.041702	77234.546875
141.280594	39564.769531
145.952194	53970.550781
215.127899	44233712.0
215.153	1927786.0
215.163895	1438378.0
216.131104	73931.148438
237.109894	159143904.0
237.139297	5885225.0
237.152206	4810822.0
238.113297	190206.90625
255.120895	228557.203125
269.13681	96063.429688
325.163208	9985547.0
326.166595	9660655.0
326.235992	250627.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124083
PEPMASS=325.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=butyrin - 30.0 eV [M+Na]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
INCHI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
INCHIAUX=UYXTWWCETRIEDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124083
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124083
SCANS=6706
94.612198	23314.150391
111.041397	32288.839844
133.230194	29437.699219
215.127899	33051960.0
215.153	1411015.0
215.163696	991597.8125
236.048492	82847.15625
237.109894	115540000.0
237.139206	4273056.0
237.1521	3351422.0
238.114105	116013.5
238.181198	65909.070312
255.120697	214517.703125
268.17511	38849.558594
325.163208	5082062.0
326.166595	7927849.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124085
PEPMASS=320.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=butyrin - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
INCHI=InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
INCHIAUX=UYXTWWCETRIEDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124085
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124085
SCANS=6707
55.073898	33607.121094
57.033401	54755.121094
63.815701	30939.529297
64.763	32617.539062
71.048897	11235240.0
79.402603	33791.179688
88.0755	90752.789062
89.059402	96903.023438
105.069702	134173.0
145.085907	90028.179688
215.127594	10647340.0
216.130295	49987.121094
222.372894	34056.839844
248.273193	42030.210938
253.013306	34867.148438
299.338196	36119.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124087
PEPMASS=488.395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycerol Tri-n-octanoate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124087
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124087
SCANS=6708
52.549	9809.19043
53.002102	33566.5
55.0541	93913.242188
55.057301	12121.969727
55.2673	7335.930176
57.033401	40821.289062
57.0662	467234.3125
57.069698	12496400.0
57.073299	2100154.0
57.075001	483702.09375
58.073002	105374.398438
58.0765	14650.889648
59.048901	100150.898438
59.052601	14023.700195
67.054001	1027194.0
67.058502	138077.0
67.060699	39420.421875
69.069901	17459.949219
71.049103	22501.460938
71.085297	36451.429688
79.053902	11369.480469
81.069702	93722.648438
81.0755	9049.639648
83.085297	122431.796875
85.064598	54723.230469
89.059601	13127.639648
107.085503	20102.550781
109.100998	1951241.0
109.110298	141752.59375
109.114304	67570.296875
110.1045	26874.929688
127.111702	8353007.0
127.123299	484776.1875
127.128098	277536.59375
128.115005	125934.796875
144.138306	114629.398438
145.122192	49726.839844
166.014008	8231.459961
201.148804	164969.703125
255.090195	7795.959961
255.1651	8591.160156
327.253906	22438930.0
328.257385	786166.6875
328.990112	13612.549805
488.394501	51549.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124088
PEPMASS=488.395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glycerol Tri-n-octanoate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124088
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124088
SCANS=6709
53.001999	10222.650391
55.054298	17754.900391
57.033699	12244.519531
57.0662	95093.523438
57.069698	2441225.0
57.0732	423051.09375
57.075001	87658.203125
58.0732	20060.689453
59.049198	18595.439453
67.054001	202539.09375
67.058403	30283.140625
71.085602	8800.179688
71.569199	10677.160156
81.069702	22996.529297
83.085602	21083.599609
109.100899	398250.90625
109.110001	29650.060547
127.111504	1799207.0
127.1231	107200.796875
127.127998	55254.820312
128.115204	27265.759766
144.138306	21064.400391
145.122498	10138.070312
171.013901	12114.129883
201.148499	40161.929688
317.143188	10537.349609
327.253693	6489219.0
328.257111	231257.59375
440.339508	41866.570312
472.269196	8747.530273
488.391296	27527.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124090
PEPMASS=113.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Dimethylfuran-3(2H)-one - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C(=O)C=C(O1)C
INCHI=InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
INCHIAUX=ASOSVCXGWPDUGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124090
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124090
SCANS=6710
53.0387	400493.40625
55.017601	6102579.0
55.021099	1298805.0
56.087399	254740.09375
57.033199	1869352.0
57.069698	1074497.0
65.0383	12578950.0
65.042702	2084369.0
67.0495	2247076.0
67.053902	59017260.0
67.058502	9536681.0
67.060699	2125204.0
69.033203	2924622.0
71.012398	799926.125
71.048897	1539091.0
78.053299	244232.296875
85.028099	1796063.0
85.064499	13613590.0
85.0709	1610733.0
85.073997	517384.1875
95.048897	60031700.0
95.056503	6493599.0
95.059898	1866933.0
98.036697	449937.59375
107.328697	259026.09375
113.059402	134939392.0
113.069199	11209330.0
113.073502	4665429.0
173.476501	504768.5
194.351807	244607.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124092
PEPMASS=113.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Dimethylfuran-3(2H)-one - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C(=O)C=C(O1)C
INCHI=InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
INCHIAUX=ASOSVCXGWPDUGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124092
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124092
SCANS=6711
55.0177	9279988.0
55.021	1729664.0
57.033298	3558556.0
57.069901	1943588.0
65.0383	16752520.0
65.042603	2664221.0
67.053902	82764168.0
67.058502	12443170.0
67.0606	3177276.0
69.033096	3875314.0
71.048798	2304952.0
72.077003	836067.625
85.028099	2754825.0
85.064499	20284320.0
85.070801	2384568.0
95.048897	90163344.0
95.056503	8974689.0
95.059799	3080156.0
95.984299	691461.8125
113.059402	204514592.0
113.069099	15935800.0
113.073502	7109387.0
124.108101	692727.625
172.377808	805024.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124093
PEPMASS=113.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Dimethylfuran-3(2H)-one - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C(=O)C=C(O1)C
INCHI=InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
INCHIAUX=ASOSVCXGWPDUGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124093
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124093
SCANS=6712
55.0177	9162958.0
55.021	2820447.0
55.6544	1139186.0
57.033501	2443520.0
57.07	2090130.0
61.785599	1077153.0
65.038399	18496180.0
65.042801	3447127.0
67.054001	84862472.0
67.058502	13313560.0
69.033401	3848515.0
69.492897	1270476.0
69.982201	1324145.0
71.013	1116883.0
71.049004	2567548.0
81.871201	1287571.0
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96.875999	1100917.0
113.059402	208524896.0
113.069298	17004710.0
113.073601	7010228.0
173.478302	2445127.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124095
PEPMASS=113.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Dimethylfuran-3(2H)-one - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C(=O)C=C(O1)C
INCHI=InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
INCHIAUX=ASOSVCXGWPDUGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124095
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124095
SCANS=6713
55.017601	6134661.0
57.033401	2271960.0
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65.0383	13121140.0
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67.058403	10900090.0
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70.000801	1147480.0
70.880302	1093146.0
71.049004	1944145.0
85.028397	1844375.0
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93.238197	1222024.0
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98.515999	1071058.0
113.059303	153186704.0
113.069099	12393310.0
113.073502	5608016.0
173.494797	1847846.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124097
PEPMASS=113.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Dimethylfuran-3(2H)-one - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C(=O)C=C(O1)C
INCHI=InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
INCHIAUX=ASOSVCXGWPDUGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124097
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124097
SCANS=6714
55.017601	4158572.0
57.033501	1236472.0
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61.777802	728541.625
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69.033203	2037583.0
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85.028702	1598701.0
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113.059502	102971696.0
113.069298	7852161.0
135.503204	939625.625
161.068298	731396.8125
184.081802	888892.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124099
PEPMASS=113.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Dimethylfuran-3(2H)-one - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C(=O)C=C(O1)C
INCHI=InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
INCHIAUX=ASOSVCXGWPDUGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124099
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124099
SCANS=6715
57.123299	7289.470215
67.053902	298021.5
67.058403	44373.589844
70.358597	7713.859863
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113.019203	21390.410156
173.476807	17804.660156
174.672394	8978.669922
199.021393	8012.689941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124100
PEPMASS=113.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Dimethylfuran-3(2H)-one - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C(=O)C=C(O1)C
INCHI=InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
INCHIAUX=ASOSVCXGWPDUGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124100
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124100
SCANS=6716
57.123299	7289.470215
67.053902	298021.5
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70.358597	7713.859863
85.0644	50126.78125
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92.595001	8540.049805
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113.019203	21390.410156
173.476807	17804.660156
174.672394	8978.669922
199.021393	8012.689941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124102
PEPMASS=113.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Dimethylfuran-3(2H)-one - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C(=O)C=C(O1)C
INCHI=InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
INCHIAUX=ASOSVCXGWPDUGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124102
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124102
SCANS=6717
51.732899	393340.0
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124.051003	431757.6875
126.270203	424937.8125
148.499802	404581.59375
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006124104
PEPMASS=113.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Dimethylfuran-3(2H)-one - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C(=O)C=C(O1)C
INCHI=InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
INCHIAUX=ASOSVCXGWPDUGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124104
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124104
SCANS=6718
65.515503	1140987.0
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101.9366	919623.375
102.504501	1010884.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124105
PEPMASS=113.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Dimethylfuran-3(2H)-one - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C(=O)C=C(O1)C
INCHI=InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
INCHIAUX=ASOSVCXGWPDUGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124105
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124105
SCANS=6719
53.984501	662552.3125
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173.480194	1496803.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124107
PEPMASS=113.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2,5-Dimethylfuran-3(2H)-one - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C(=O)C=C(O1)C
INCHI=InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
INCHIAUX=ASOSVCXGWPDUGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124107
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124107
SCANS=6720
57.682598	407943.5
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126.93	355658.09375
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145.162704	377760.90625
168.037506	411676.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124109
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=VS1150000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCOC(=O)CCCCCCCCC(=O)OCCCC
INCHI=InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
INCHIAUX=PYGXAGIECVVIOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124109
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124109
SCANS=6721
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259.191193	426088.6875
273.207092	58764.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124110
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCOC(=O)CCCCCCCCC(=O)OCCCC
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INCHIAUX=PYGXAGIECVVIOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124110
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124110
SCANS=6722
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170.095993	437307.5
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241.181503	1271199.0
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259.222809	4732794.0
259.238098	3822113.0
273.206512	2227685.0
315.25351	3278571.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124112
PEPMASS=315.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=VS1150000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCOC(=O)CCCCCCCCC(=O)OCCCC
INCHI=InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
INCHIAUX=PYGXAGIECVVIOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124112
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124112
SCANS=6723
55.0177	11641640.0
55.054001	92683440.0
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91.054199	9405334.0
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111.028603	4382658.0
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123.081596	4812328.0
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139.111496	346694016.0
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149.095901	60242700.0
157.122299	54680728.0
167.106598	38666540.0
185.117493	24064640.0
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203.127899	731758784.0
203.150803	28484470.0
203.159805	18868830.0
213.185104	8612824.0
217.143799	28672220.0
259.190704	285970688.0
309.106689	4763042.0
315.254486	5608576.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124114
PEPMASS=315.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=VS1150000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCOC(=O)CCCCCCCCC(=O)OCCCC
INCHI=InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
INCHIAUX=PYGXAGIECVVIOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124114
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124114
SCANS=6724
53.8437	5144675.0
55.018101	6199710.0
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83.048897	29781370.0
84.7938	5775029.0
91.054001	6296746.0
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107.084999	21203140.0
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111.116402	34063312.0
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121.1008	184473904.0
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157.122192	29811330.0
167.106003	21841720.0
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203.127808	445557600.0
203.150497	18588260.0
217.143906	18983770.0
259.190491	175144304.0
312.485107	5857111.0
315.252502	8400226.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124115
PEPMASS=315.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=VS1150000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCOC(=O)CCCCCCCCC(=O)OCCCC
INCHI=InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
INCHIAUX=PYGXAGIECVVIOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124115
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124115
SCANS=6725
55.054001	11524860.0
55.056801	5775781.0
57.07	4280506.0
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81.069603	17141020.0
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105.058098	3168466.0
107.085602	6232054.0
107.249397	3459934.0
111.116699	7830311.0
121.1008	47210040.0
139.111496	50827760.0
149.095901	10781280.0
157.123093	7330602.0
167.107193	6852044.0
173.471802	5831099.0
203.127808	111971400.0
259.190704	50637340.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124117
PEPMASS=315.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=VS1150000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCOC(=O)CCCCCCCCC(=O)OCCCC
INCHI=InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
INCHIAUX=PYGXAGIECVVIOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124117
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124117
SCANS=6726
98.840401	6004.72998
121.100899	10209.110352
139.111298	7699.419922
167.106903	5125.410156
185.117401	47298.871094
189.025894	5312.549805
203.127594	530261.125
204.131805	8837.980469
217.143005	5805.169922
241.180893	29411.910156
241.702194	5172.169922
259.190491	2663554.0
260.194214	57610.449219
261.193787	6235.790039
273.205902	26347.310547
318.931091	8141.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124119
PEPMASS=315.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=VS1150000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCOC(=O)CCCCCCCCC(=O)OCCCC
INCHI=InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
INCHIAUX=PYGXAGIECVVIOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124119
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124119
SCANS=6727
92.807602	4722.899902
94.048401	5050.839844
106.198402	4905.490234
121.1008	8093.029785
139.111404	10921.719727
149.096802	5715.899902
167.106796	7413.930176
185.117096	39657.921875
203.127701	520713.3125
204.131805	10361.459961
217.142395	12187.709961
241.181198	31802.550781
243.544693	5010.169922
259.190613	2498605.0
260.194214	50590.191406
268.873199	7226.850098
273.206696	25671.619141
282.889496	9746.169922
286.884705	16501.480469
300.901306	25789.449219
301.911591	7891.77002
314.919006	5972.459961
318.927094	12698.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124121
PEPMASS=315.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=VS1150000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCOC(=O)CCCCCCCCC(=O)OCCCC
INCHI=InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
INCHIAUX=PYGXAGIECVVIOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124121
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124121
SCANS=6728
94.164299	5666.910156
113.961502	4926.700195
118.231201	5103.009766
121.100899	12887.089844
138.636093	4628.660156
139.111603	11063.280273
149.095795	5517.680176
164.301498	4460.160156
167.106506	8050.439941
185.117401	51080.421875
199.133499	4948.22998
203.127808	495366.0
204.131607	12179.629883
217.143799	9811.009766
241.180893	31775.580078
259.190704	2404310.0
260.194305	47094.558594
261.195496	6293.470215
273.206299	28593.609375
297.221008	6751.109863
300.917999	11108.719727
318.928711	10373.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124122
PEPMASS=315.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=VS1150000 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCOC(=O)CCCCCCCCC(=O)OCCCC
INCHI=InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
INCHIAUX=PYGXAGIECVVIOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124122
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124122
SCANS=6729
99.722603	3790.77002
100.268097	4234.02002
112.537903	3723.969971
121.1007	4328.549805
139.111893	9373.639648
149.096802	4595.740234
167.106506	8133.950195
185.117493	31558.580078
203.127808	393665.0
204.131195	6161.890137
241.180206	24415.759766
259.190704	1884782.0
260.194305	42078.5
261.192993	5253.759766
273.207306	13957.230469
287.88559	24749.859375
305.897095	7281.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124124
PEPMASS=315.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=VS1150000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCOC(=O)CCCCCCCCC(=O)OCCCC
INCHI=InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
INCHIAUX=PYGXAGIECVVIOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124124
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124124
SCANS=6730
53.038399	8363.360352
55.0177	58770.210938
55.0541	653499.0
56.0392	7278.209961
57.033298	56775.371094
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63.214199	8877.830078
67.054001	307528.59375
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69.033203	38727.570312
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69.1483	8959.44043
71.048897	30147.269531
73.064499	49645.140625
79.054001	412665.59375
81.069603	740437.375
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83.085297	20855.460938
84.801498	7674.100098
85.028297	13220.450195
85.0644	36327.691406
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87.0439	7803.359863
91.054001	66837.007812
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101.059402	42293.449219
105.069603	53306.820312
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109.101097	11052.55957
111.108704	14509.610352
111.1166	193419.703125
115.075203	11176.519531
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119.085297	54291.390625
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138.893402	7395.540039
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213.184494	15466.969727
237.330307	8459.929688
247.822998	7421.319824
259.190308	226459.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124126
PEPMASS=315.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=VS1150000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCOC(=O)CCCCCCCCC(=O)OCCCC
INCHI=InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
INCHIAUX=PYGXAGIECVVIOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124126
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124126
SCANS=6731
55.0541	368238.40625
57.069599	115720.296875
67.0541	144668.0
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81.069603	548218.375
83.049004	191010.40625
92.7089	64604.0
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95.085098	342916.90625
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107.085403	189836.203125
111.116501	164298.296875
111.368103	72358.390625
119.0839	64615.839844
121.100899	1004726.0
139.111496	1278043.0
149.095703	233882.40625
157.122101	198580.0
173.5177	137229.703125
185.116806	259013.40625
203.127808	1198694.0
203.162704	86711.09375
236.121506	70456.226562
259.191193	133218.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124129
PEPMASS=315.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=VS1150000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCOC(=O)CCCCCCCCC(=O)OCCCC
INCHI=InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
INCHIAUX=PYGXAGIECVVIOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124129
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124129
SCANS=6732
55.0541	320778.8125
57.069901	92420.15625
67.0541	101852.703125
69.069603	617464.375
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81.069603	383147.8125
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107.085297	106078.703125
111.116898	146887.796875
119.357002	70304.328125
121.100998	816508.375
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131.085098	113863.398438
139.111496	807111.875
149.095505	88745.4375
157.121506	100783.5
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185.115799	136704.0
187.545395	73403.90625
203.128006	805438.8125
243.470795	72534.15625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124131
PEPMASS=315.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=VS1150000 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCOC(=O)CCCCCCCCC(=O)OCCCC
INCHI=InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
INCHIAUX=PYGXAGIECVVIOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124131
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124131
SCANS=6733
53.6432	9297.240234
55.017799	9803.150391
55.0541	89912.703125
55.683102	8402.429688
57.069698	34509.199219
61.151699	7161.089844
63.841	7151.879883
67.054001	49666.03125
69.069603	189379.09375
73.064598	16420.240234
79.054001	67136.453125
81.069603	116533.898438
83.048897	26169.880859
85.028	23961.820312
91.054604	10693.419922
93.069603	124840.703125
95.085297	63163.980469
97.064499	61622.339844
97.100998	72632.21875
102.866898	7901.060059
105.070198	11324.320312
107.085297	27472.320312
111.116997	32636.769531
119.084999	8297.639648
121.100899	252304.90625
131.085297	22620.220703
139.111603	257084.0
149.095993	39613.769531
157.122192	42038.070312
161.059906	17441.359375
167.106598	27888.75
185.117096	140927.0
185.1353	8257.740234
187.0746	9854.129883
203.070206	19135.779297
203.127899	179443.703125
229.0849	11423.049805
259.190796	31173.720703
273.110199	9533.459961
315.123291	11595.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124133
PEPMASS=143.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3957 - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C/C(=O)O
INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124133
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124133
SCANS=6734
55.017899	6575.379883
55.054298	6824.529785
60.6436	4075.610107
68.900902	3373.840088
71.048401	3643.280029
73.028099	384268.59375
73.033302	55105.820312
73.035698	12897.5
79.0541	4549.240234
81.069801	5736.839844
83.085297	17589.960938
86.177498	3458.179932
87.0438	3726.399902
93.394302	3479.360107
95.0485	3518.360107
97.1008	45848.308594
102.924599	3772.97998
111.044197	8094.02002
125.024002	7603.589844
125.060097	8364.240234
125.095703	21611.810547
137.835007	3790.429932
155.643707	3617.800049
160.960098	6073.25
170.350296	3354.050049
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124134
PEPMASS=106.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)NCCO
INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124134
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124134
SCANS=6735
55.041401	2311813.0
60.044201	777713.375
62.059799	2304256.0
68.049202	4350115.0
68.053802	624944.875
70.060097	3973867.0
70.064796	107872096.0
70.069702	15554480.0
70.071999	4039534.0
88.075401	141525200.0
88.082199	15633460.0
88.085297	4583778.0
88.126297	273420.5
106.085999	192582096.0
106.094902	16438220.0
106.098801	6540087.0
123.400002	195331.5
173.497803	236046.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124136
PEPMASS=106.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)NCCO
INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124136
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124136
SCANS=6736
55.0415	4280886.0
62.059799	2840245.0
68.049202	5352393.0
70.060097	4890987.0
70.064796	134428800.0
70.069702	19296430.0
70.071999	5719895.0
81.443604	799243.125
88.075302	162666800.0
88.082199	17861360.0
88.085297	5530264.0
95.653198	697786.8125
106.085899	221361296.0
106.094902	18996670.0
106.098701	7543878.0
106.155602	751838.8125
128.559006	770539.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124138
PEPMASS=106.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)NCCO
INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124138
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124138
SCANS=6737
55.0415	2642639.0
62.060001	2239768.0
68.049202	5917454.0
70.060097	3736895.0
70.064796	120517296.0
70.069702	16909240.0
70.072098	5311995.0
77.623299	1031669.0
88.075401	161523104.0
88.082199	17300170.0
88.085297	5731498.0
102.517998	896936.125
106.085999	222105792.0
106.094902	18000150.0
106.098801	8606846.0
155.546707	1015073.0
198.606598	918427.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124140
PEPMASS=106.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)NCCO
INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124140
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124140
SCANS=6738
55.041801	1505875.0
62.060001	1775441.0
66.126701	804541.0
68.049202	2561006.0
70.064903	53952440.0
70.069702	7756196.0
70.072098	1905068.0
76.987198	948481.5
88.075401	74815048.0
88.082199	8518430.0
88.085403	2160330.0
101.982101	715051.125
106.085999	107475904.0
106.095001	8874871.0
106.098801	4205701.0
139.565598	712797.5
143.307098	709535.625
152.658798	697522.125
170.988998	789982.625
203.475403	725852.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124141
PEPMASS=106.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethanolamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)NCCO
INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124141
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124141
SCANS=6739
64.487396	800407.3125
70.064796	6350122.0
88.075302	90536576.0
88.082199	9277002.0
88.085297	2804499.0
104.651497	882756.5
111.910202	818660.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124143
PEPMASS=106.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)NCCO
INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124143
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124143
SCANS=6740
55.041401	1534244.0
62.059898	920514.875
68.049103	1791244.0
70.064796	51229040.0
88.075401	44885160.0
95.433601	535275.625
106.085899	36265100.0
108.136597	465929.90625
109.746803	477789.5
112.204002	425094.5
192.966995	419981.8125
193.972397	448545.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124145
PEPMASS=106.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)NCCO
INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124145
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124145
SCANS=6741
62.059898	1176024.0
68.049301	1751464.0
70.064903	48566160.0
82.519203	479144.3125
88.0755	49447288.0
106.086098	39003872.0
113.1492	465436.1875
207.5802	492399.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124147
PEPMASS=106.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)NCCO
INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124147
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124147
SCANS=6742
62.059799	772847.625
68.049202	2124963.0
70.064903	52565088.0
74.783302	559598.8125
88.0755	51229328.0
106.086197	36784760.0
116.724503	545198.0
144.305695	593617.625
147.289001	583307.125
157.346298	545177.125
160.901001	527247.375
178.437393	510486.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124149
PEPMASS=106.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)NCCO
INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124149
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124149
SCANS=6743
55.041599	1277495.0
62.059898	1015275.0
68.049202	1599003.0
69.988197	1280054.0
70.064796	55013420.0
70.1399	630204.1875
70.1436	889767.3125
72.629303	577871.0
77.896103	558218.1875
85.332298	552309.3125
87.9673	862269.625
88.075401	53897780.0
88.186302	1073272.0
106.085999	42147488.0
106.232399	733786.875
167.667496	487408.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124151
PEPMASS=106.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)NCCO
INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124151
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124151
SCANS=6744
55.041401	1484519.0
62.0597	826414.375
65.931198	607002.6875
68.049103	2027664.0
69.987297	582246.125
70.064796	45940860.0
70.144501	639848.125
85.313698	528906.8125
88.075302	42233008.0
88.187599	507574.5
106.085999	33668352.0
127.4375	482486.6875
146.780701	491687.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124152
PEPMASS=106.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethanolamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)NCCO
INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124152
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124152
SCANS=6745
57.748299	344241.5
59.2799	379596.0
59.494598	297703.6875
70.064903	5933324.0
87.965202	489838.3125
88.075401	80491856.0
88.188103	500301.8125
95.574898	319479.0
110.704102	312802.09375
117.690399	295802.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124154
PEPMASS=106.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethanolamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)NCCO
INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124154
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124154
SCANS=6746
70.064903	6510526.0
78.891296	535861.125
88.0755	80542472.0
97.494003	473084.5
133.751404	472096.90625
170.283005	455101.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124156
PEPMASS=106.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Diethanolamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)NCCO
INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124156
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124156
SCANS=6747
55.6483	403267.0
70.064903	5181252.0
87.9655	692363.875
88.075401	78450968.0
88.188004	514408.5
105.840401	392625.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124157
PEPMASS=131.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl acetoacetate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)C
INCHI=InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
INCHIAUX=XYIBRDXRRQCHLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124157
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124157
SCANS=6748
53.013302	20868.060547
53.0159	10630.549805
56.9646	37529.800781
57.033699	8973.240234
59.969101	8234.379883
61.028198	62098.429688
66.654999	7865.819824
84.959297	55883.859375
85.028099	5025625.0
85.034599	596132.875
85.037598	177535.203125
87.4291	9860.219727
89.059402	61921.039062
98.012497	10143.549805
101.059402	7769.410156
102.970497	11432.709961
103.038696	1958248.0
103.047302	179499.90625
103.051003	64510.289062
111.898697	7813.879883
117.055099	8940.830078
131.070099	555419.1875
131.082397	31084.599609
131.162094	23489.630859
148.039307	16898.339844
159.560898	9408.80957
170.096893	17836.789062
179.659302	7924.930176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124159
PEPMASS=131.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl acetoacetate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)C
INCHI=InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
INCHIAUX=XYIBRDXRRQCHLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124159
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124159
SCANS=6749
50.284401	9620.080078
53.013199	25833.070312
56.9646	34947.171875
58.496101	9099.480469
61.028099	79336.53125
61.031898	13926.55957
84.959297	53143.910156
85.028	5312896.0
85.0345	622764.875
85.037498	194856.296875
89.059402	63958.101562
93.519897	7300.330078
96.195702	7978.919922
100.0756	9166.219727
103.038597	1974916.0
103.047203	176231.703125
103.050903	74216.171875
104.840202	9311.75
131.070007	631966.8125
131.082306	39073.390625
131.162994	20526.070312
148.039505	12250.570312
170.096405	25109.839844
171.148605	11171.459961
173.475494	13492.44043
175.036301	9091.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124161
PEPMASS=131.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl acetoacetate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)C
INCHI=InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
INCHIAUX=XYIBRDXRRQCHLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124161
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124161
SCANS=6750
53.013302	20734.580078
56.9646	67259.820312
56.967999	12683.209961
61.028099	65192.589844
61.032001	11803.740234
64.114899	7988.02002
70.6791	7883.02002
72.803101	9129.509766
75.043198	7161.680176
76.581001	7289.870117
80.074699	8161.160156
84.959396	87544.382812
85.028099	4687137.0
85.0345	540292.3125
85.037498	162812.09375
89.059303	54785.519531
102.970299	10776.870117
103.038696	1782371.0
103.047203	153704.203125
103.051003	69997.382812
117.055099	9327.870117
118.705399	8129.029785
131.070099	553113.125
131.082306	32872.480469
131.162994	14312.75
148.039795	17211.289062
170.0961	21769.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124163
PEPMASS=131.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl acetoacetate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)C
INCHI=InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
INCHIAUX=XYIBRDXRRQCHLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124163
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124163
SCANS=6751
53.013599	13539.429688
54.946999	7793.72998
56.9646	71462.929688
56.967899	11624.990234
61.028099	59926.0
61.032001	11673.469727
67.017799	9449.860352
67.191002	7639.0
75.043999	7972.319824
77.373398	7374.740234
79.834801	8879.179688
84.959396	113193.296875
84.965698	11391.519531
85.028099	3900897.0
85.0345	437636.8125
85.037498	144113.59375
89.059402	42751.058594
102.970299	10371.230469
103.038696	1451824.0
103.047203	123379.601562
103.051003	58535.160156
122.551399	8277.620117
131.070099	475668.6875
131.082108	26523.289062
131.162003	17764.179688
170.096893	15845.740234
171.149902	8500.709961
173.496902	15267.860352
194.733704	7527.47998
199.902298	8048.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124165
PEPMASS=131.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ethyl acetoacetate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)C
INCHI=InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
INCHIAUX=XYIBRDXRRQCHLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124165
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124165
SCANS=6752
53.0135	16185.509766
56.9646	102519.398438
56.967999	18925.089844
61.028198	47796.289062
66.3004	9567.139648
80.085503	7549.029785
84.959396	149221.796875
84.965698	18961.269531
85.028099	3283874.0
85.034599	382635.3125
85.037598	105847.5
89.059601	33903.089844
102.970001	38731.128906
103.038696	1247570.0
103.047203	110299.398438
103.051003	47332.679688
114.6092	8309.700195
117.054703	10890.370117
131.070099	398891.1875
131.082199	18723.310547
131.162704	15645.769531
135.928802	9777.5
142.678299	9050.410156
148.038895	10334.719727
197.564606	9142.44043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124167
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124167
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124167
SCANS=6753
58.760601	246073.59375
60.044102	9290039.0
60.048	1644782.0
66.238297	267580.59375
67.0541	792434.125
69.069504	27320300.0
69.074303	3923276.0
69.0765	1103288.0
72.044098	18118990.0
72.049103	2498800.0
73.654999	288820.59375
86.096001	143605296.0
86.1026	16010320.0
86.105698	5390729.0
88.353798	335528.8125
95.051498	236451.90625
103.122704	2072240.0
128.106705	82872352.0
128.118301	5231874.0
128.123505	3066288.0
130.805099	255273.59375
133.249405	263640.6875
145.133194	94707168.0
145.147202	5052434.0
145.153198	3127743.0
171.441193	260143.59375
192.807205	268764.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124168
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124168
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124168
SCANS=6754
51.543499	514962.5
60.044201	23728950.0
60.048	4084368.0
67.053902	1882183.0
69.064903	2682911.0
69.069603	69050064.0
69.074303	10157420.0
69.076599	2336115.0
72.039101	1920556.0
72.044098	51298000.0
72.049202	6609148.0
72.051498	2180831.0
76.003601	488527.0
81.823799	485091.09375
84.081001	902404.0
86.0961	383599392.0
86.102699	43354940.0
86.105698	13428140.0
86.585197	471991.6875
87.395203	484366.90625
103.122597	5278829.0
128.106705	216636400.0
128.118393	13630180.0
128.123505	7261576.0
145.133301	242320992.0
145.147293	13216580.0
145.153305	7756462.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124170
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124170
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124170
SCANS=6755
51.178398	2068790.0
51.913502	1917180.0
60.044201	28051990.0
60.047901	4613938.0
63.810001	2116840.0
69.069603	81415840.0
69.074303	11981470.0
69.700302	2490987.0
72.044098	70035536.0
72.049202	8527542.0
86.0961	475903904.0
86.102699	51035700.0
86.105698	17543570.0
103.122597	6949889.0
128.106796	299455200.0
128.118393	18494590.0
128.123703	10293300.0
143.812607	2706041.0
145.133408	334649792.0
145.147293	16959470.0
145.153305	11287730.0
156.969406	2438632.0
187.251297	2190804.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124172
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124172
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124172
SCANS=6756
57.349899	2105677.0
60.044102	16175630.0
69.069504	38726648.0
69.074203	5108542.0
72.044098	32718070.0
72.048897	5063643.0
80.7677	2807222.0
86.096001	230567104.0
86.102699	24202100.0
86.105797	9475386.0
91.0103	2328622.0
103.123199	2951248.0
128.106705	131064096.0
128.118195	8477858.0
145.133301	155568192.0
145.147095	9322105.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124174
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124174
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124174
SCANS=6757
53.3848	1577750.0
60.044498	4200115.0
61.669701	1732352.0
69.069603	13377050.0
72.044197	8367878.0
86.0961	70303424.0
86.102699	7737757.0
97.181999	1565370.0
107.605202	1630495.0
128.106796	41667700.0
130.880798	1660035.0
145.133408	49366860.0
189.371307	1631518.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124176
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124176
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124176
SCANS=6758
69.070099	288105.0
72.044098	962061.0
80.318298	242219.796875
86.0961	17442520.0
86.1026	1802563.0
86.105499	671775.0
103.122704	664693.5
112.111198	211194.09375
113.634003	199499.0
114.947998	238111.40625
120.482903	267566.1875
128.106705	107392304.0
128.118393	6356065.0
128.123398	3860450.0
182.796204	306429.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124177
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124177
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124177
SCANS=6759
72.044197	689127.125
85.797401	190901.59375
86.0961	15957490.0
86.102699	1551733.0
95.266602	197686.703125
103.122803	682625.0
113.746201	203496.0
128.106796	89428160.0
128.118393	4989051.0
128.123398	3030563.0
155.379807	248589.59375
173.444199	212233.5
173.497192	374213.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124179
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124179
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124179
SCANS=6760
55.466301	214329.203125
60.367802	210795.796875
72.044098	998984.8125
86.096001	15624650.0
86.1026	1667435.0
103.122597	592042.375
104.560402	220480.0
128.106705	94586288.0
128.118393	5794947.0
128.123398	2988585.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124181
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124181
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124181
SCANS=6761
59.700298	251844.203125
60.044498	345660.8125
60.558998	211912.0
60.689301	210672.0
72.044197	830488.6875
74.730103	235416.703125
83.605904	209459.203125
86.0961	18496980.0
86.102699	1814778.0
86.105598	732445.625
100.990799	207899.0
103.122704	685466.8125
128.106903	110700800.0
128.1185	6170380.0
128.123505	3834475.0
183.176498	217654.90625
197.824402	218320.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124183
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124183
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124183
SCANS=6762
54.9067	217551.59375
60.044498	323208.5
72.044197	1319765.0
77.740601	193178.796875
86.0961	21199130.0
86.1026	2223260.0
86.105698	816292.5
103.122704	848546.875
109.6642	179721.0
128.106796	125720096.0
128.118393	7628575.0
128.123505	4247192.0
137.192703	195188.203125
144.014999	187855.09375
173.496902	398361.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124185
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124185
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124185
SCANS=6763
60.044102	22210790.0
67.054001	1909335.0
69.069504	56145240.0
72.044098	21828710.0
72.349701	1218497.0
85.942497	1138820.0
85.990997	3463281.0
86.0961	318727008.0
86.197998	3435456.0
86.2043	1972332.0
103.122398	2236564.0
108.122597	1383711.0
127.916199	1368416.0
128.106705	109269000.0
145.133194	73522880.0
180.557098	1253767.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124186
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124186
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124186
SCANS=6764
56.957199	1266646.0
60.041302	1750576.0
60.044102	21883550.0
60.530998	1225664.0
67.0541	1411884.0
69.069603	53362472.0
72.044098	19113810.0
86.0961	282772896.0
102.228798	1295620.0
103.122803	2133844.0
120.472	1313932.0
128.106705	86669608.0
145.133194	57392940.0
159.764496	1439363.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124188
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124188
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124188
SCANS=6765
60.044102	18606950.0
63.229198	1640009.0
69.069603	56233620.0
72.044098	16875690.0
76.766197	1325888.0
86.0961	271619808.0
103.122902	2428546.0
125.990898	1322215.0
128.106705	84669552.0
145.133301	54953180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124190
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124190
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124190
SCANS=6766
55.3176	1327583.0
60.041199	1659451.0
60.044102	21300560.0
67.0541	1590986.0
69.069504	53952520.0
72.044098	15290240.0
78.065498	1239558.0
86.0961	291621888.0
95.699997	1701800.0
128.106598	86486488.0
145.133194	55969392.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124192
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124192
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124192
SCANS=6767
53.601501	1235977.0
60.041401	1371181.0
60.044201	16673090.0
69.069603	42721792.0
72.044098	14276050.0
74.751099	1160491.0
77.761299	1307261.0
85.990799	2185352.0
86.096199	220854496.0
86.204498	1391466.0
103.122704	2551641.0
127.3041	1219550.0
128.106796	79010920.0
145.120895	2601666.0
145.133301	51404460.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124194
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124194
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124194
SCANS=6768
52.901798	916773.875
54.632999	1041093.0
59.5676	1079289.0
60.0439	1151545.0
69.069901	1088037.0
72.044197	9404983.0
86.096199	115708096.0
97.652901	1231620.0
103.122803	4383297.0
128.106903	567719616.0
181.386795	1116566.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124195
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124195
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124195
SCANS=6769
56.850101	1072374.0
60.0443	2283971.0
65.284302	969400.8125
65.307503	937391.5
72.044197	10632700.0
85.990303	1334511.0
86.096199	128029600.0
103.122902	4650077.0
116.998001	1133048.0
123.461998	1146043.0
127.915398	7018727.0
128.106705	636809088.0
128.293198	2326389.0
128.304504	4341208.0
128.323807	1413761.0
128.502396	1381103.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124197
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124197
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124197
SCANS=6770
60.044399	2192629.0
72.044197	9138451.0
85.1241	1449058.0
86.096199	122561696.0
103.122902	4867757.0
119.853302	1294530.0
127.911797	2448203.0
128.106796	621452224.0
128.306793	2186619.0
191.499893	1358284.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124199
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124199
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124199
SCANS=6771
60.044399	1695685.0
69.069801	1099639.0
72.044098	7016184.0
86.0961	99365056.0
103.122597	3462544.0
128.106705	490200512.0
132.264099	1195705.0
137.958893	1260577.0
197.026901	1372646.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124201
PEPMASS=145.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetylcadaverine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCCCN
INCHI=InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
INCHIAUX=RMOIHHAKNOFHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124201
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124201
SCANS=6772
60.044102	1205455.0
66.532997	831216.125
66.961403	1036308.0
72.044098	3556659.0
86.0961	59653560.0
103.122597	3077268.0
128.106705	292890816.0
134.245895	1269204.0
159.097794	929503.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124202
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(?)-Citronellal - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](CCC=C(C)C)CC=O
INCHI=InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
INCHIAUX=NEHNMFOYXAPHSD-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124202
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124202
SCANS=6773
51.022999	17094.589844
53.0023	9264.839844
53.0383	229861.703125
53.0415	54283.320312
55.017899	11274.629883
55.054001	689496.1875
55.0574	139192.90625
55.0592	23742.539062
57.069599	213171.703125
57.0732	42439.589844
65.0383	109378.601562
65.042503	17607.050781
66.008301	8112.290039
66.045998	34423.769531
67.0495	50465.910156
67.053902	1266926.0
67.058403	204262.0
67.0606	46625.199219
69.069504	321782.90625
69.074303	45466.328125
71.085602	15550.839844
77.038696	14464.019531
79.053902	909348.5
79.0597	115640.398438
79.062401	33730.640625
80.061501	31041.130859
81.063499	156434.203125
81.069504	4601763.0
81.0755	584869.125
81.0783	178936.0
83.085297	11605.0
91.053902	93663.242188
91.060799	18710.25
93.069504	262195.3125
93.076797	23210.560547
95.048798	115967.601562
95.085098	3369281.0
95.092796	339754.3125
95.096199	122026.398438
105.044296	86678.109375
105.538696	8801.379883
107.085197	30483.669922
109.064102	9262.469727
109.1008	130434.796875
109.110199	15051.669922
123.319504	8915.419922
135.117096	11230.620117
137.071594	14502.900391
137.132202	1161756.0
137.145294	62351.03125
137.150406	40454.710938
206.286194	8045.77002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124204
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(?)-Citronellal - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](CCC=C(C)C)CC=O
INCHI=InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
INCHIAUX=NEHNMFOYXAPHSD-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124204
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124204
SCANS=6774
51.022999	15476.179688
53.0023	13933.070312
53.004799	9306.379883
53.0383	296412.59375
53.041599	59939.25
55.017799	11024.230469
55.054001	801575.5
55.0574	152825.5
55.058998	35212.449219
57.069599	227738.0
57.0732	43809.5
65.0383	133019.09375
65.042397	21304.099609
66.046097	41753.328125
67.0494	50872.421875
67.053902	1420787.0
67.058403	210953.0
67.0606	61644.609375
69.069504	388749.6875
69.074303	55621.589844
71.085297	29218.109375
77.038498	21802.230469
79.053902	1018063.0
79.0597	125143.898438
79.062302	37410.300781
80.061699	33859.820312
80.283401	7927.709961
81.063499	178215.5
81.069504	5242816.0
81.0755	637542.8125
81.0783	185198.59375
83.085403	14296.55957
91.053902	112516.898438
91.060799	9223.69043
93.069504	286930.40625
93.076797	31032.089844
94.041199	8828.990234
95.048798	164482.796875
95.085098	3909494.0
95.092796	374976.09375
95.096199	131706.5
105.044296	86288.570312
105.069199	10320.349609
107.0858	20100.330078
108.0933	11166.860352
109.1008	133124.203125
115.703598	7841.790039
121.607101	8329.209961
135.116898	12855.860352
137.059998	8125.910156
137.132202	1439550.0
137.145203	82007.679688
137.150604	47519.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124206
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(?)-Citronellal - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](CCC=C(C)C)CC=O
INCHI=InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
INCHIAUX=NEHNMFOYXAPHSD-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124206
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124206
SCANS=6775
51.022999	15630.469727
53.002201	17427.169922
53.038399	345852.90625
53.041599	70293.789062
55.017899	12176.870117
55.050701	35204.929688
55.054001	925107.8125
55.0574	181679.90625
55.0592	36821.828125
56.9422	8863.570312
57.069599	256490.59375
57.0732	49433.671875
58.2113	8973.070312
65.0383	159436.59375
65.042603	25909.050781
66.046204	46527.0
67.0495	63984.890625
67.053902	1694367.0
67.058502	254435.40625
67.060699	69821.75
69.069603	402119.3125
69.074303	57245.160156
71.085297	27730.769531
77.038803	15107.129883
79.048203	41353.570312
79.053902	1227569.0
79.0597	151662.0
79.062401	45843.808594
80.061699	43094.078125
81.063599	195576.59375
81.069603	5661386.0
81.0756	700430.375
81.0784	195758.59375
83.085403	11316.629883
85.262398	8863.730469
91.054001	141928.0
93.069603	369379.8125
93.076797	36634.339844
95.048897	183149.0
95.085197	4005795.0
95.092903	386880.5
95.096199	136282.703125
105.044502	93305.773438
105.162598	7820.220215
107.085297	40599.691406
108.093399	16215.570312
109.100899	159308.703125
110.747704	8162.149902
137.059296	8370.290039
137.132294	1362482.0
137.145401	78367.546875
137.150604	41869.289062
171.151093	8819.200195
180.031296	8176.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124208
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(?)-Citronellal - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](CCC=C(C)C)CC=O
INCHI=InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
INCHIAUX=NEHNMFOYXAPHSD-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124208
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124208
SCANS=6776
51.022999	14464.709961
53.002499	13693.849609
53.0135	11696.969727
53.038399	304417.59375
53.041599	57966.0
55.017799	11918.009766
55.054001	808313.1875
55.0574	152442.59375
55.059101	31781.089844
57.069599	211412.0
57.0732	34714.558594
58.3405	8576.530273
60.143902	9114.900391
65.0383	155568.40625
65.042702	24688.810547
66.046204	51426.570312
67.0495	48023.421875
67.053902	1514872.0
67.058502	220894.296875
67.060699	63252.300781
69.069603	372551.5
69.074303	48671.878906
69.076797	15074.320312
71.085403	16060.269531
71.811996	7711.819824
77.038696	14840.610352
78.751198	8313.269531
79.053902	1072172.0
79.0597	131399.796875
79.062401	38758.058594
80.061798	38726.910156
80.067299	14835.94043
81.063599	164850.5
81.069603	5006835.0
81.0756	592132.3125
81.0783	197797.296875
83.085602	11606.129883
91.053902	133351.59375
91.060898	14920.259766
93.069603	295181.8125
93.076797	32009.599609
95.048798	165939.59375
95.085197	3558655.0
95.092796	330529.09375
95.096199	127781.5
104.963203	10200.05957
105.044502	89995.273438
107.085197	31988.679688
108.093498	15154.320312
109.100899	135834.5
137.132294	1226334.0
137.145401	65934.851562
137.150406	38970.660156
180.930298	7618.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124209
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(?)-Citronellal - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](CCC=C(C)C)CC=O
INCHI=InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
INCHIAUX=NEHNMFOYXAPHSD-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124209
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124209
SCANS=6777
51.022999	12148.290039
52.185101	7466.970215
53.002102	14304.490234
53.038399	286433.6875
53.041599	58350.230469
55.017899	13845.419922
55.054001	791911.8125
55.0574	157101.703125
55.0592	28816.019531
57.069599	225025.59375
57.0732	45159.0
65.0383	123592.601562
65.042397	18266.070312
66.046097	43432.28125
67.0495	52027.378906
67.053902	1447629.0
67.058502	217311.40625
67.060699	60890.039062
69.069603	415611.90625
69.074303	58231.789062
70.913696	6678.950195
71.085098	27893.460938
71.089401	11601.349609
77.038696	14654.69043
79.048203	35352.25
79.053902	1012712.0
79.0597	126232.101562
79.062401	38929.820312
80.061699	36148.089844
81.063599	181885.703125
81.069504	5351191.0
81.0755	666945.625
81.0783	188228.296875
83.085503	10698.660156
83.883904	8230.75
91.053902	93663.601562
93.069603	299057.40625
93.076897	27183.550781
95.048798	149532.203125
95.085197	3766609.0
95.092796	367592.3125
95.096199	133176.90625
95.230301	8680.19043
105.044296	108132.101562
107.0858	18459.25
108.093399	19251.480469
108.100899	7509.339844
109.100899	149574.09375
133.135895	8692.849609
135.116592	7889.549805
137.058899	12242.259766
137.132294	1347002.0
137.145294	77457.953125
137.150696	44641.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124211
PEPMASS=137.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(S)-(?)-Citronellal - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](CCC=C(C)C)CC=O
INCHI=InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
INCHIAUX=NEHNMFOYXAPHSD-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124211
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124211
SCANS=6778
53.4417	8258.150391
57.069599	70862.34375
62.726898	8109.640137
67.053902	45177.300781
69.069801	11784.240234
71.085197	35221.859375
79.053802	11098.379883
81.063499	84006.59375
81.069504	2408333.0
81.0755	290735.0
81.0783	79045.71875
86.335701	7257.529785
89.596397	7430.75
90.989502	8068.540039
95.085098	2683324.0
95.092697	250859.09375
95.096199	89989.976562
109.1008	214395.203125
134.0439	8384.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124213
PEPMASS=203.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1783697 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C(C)C(=O)C(=O)OCC
INCHI=InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3
INCHIAUX=OQOCQBJWOCRPQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124213
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124213
SCANS=6779
53.013199	76087.398438
55.017601	105371.5
55.021	21798.539062
57.033298	754833.3125
57.0369	140635.296875
57.0387	29301.5
57.069599	519409.40625
57.0732	93154.359375
73.028099	334017.3125
73.033203	44524.109375
73.064499	358562.59375
73.069702	47265.339844
73.072197	14001.879883
79.0755	8923.080078
83.012398	1162531.0
83.0187	132604.703125
83.021599	47041.109375
84.959602	12016.410156
91.039001	14165.089844
91.074997	653859.625
91.0821	69239.90625
101.023102	349568.3125
101.031303	26492.060547
101.059303	88275.296875
103.038696	15085.969727
114.020302	8783.429688
115.038696	27833.609375
119.0336	80391.671875
129.018005	335518.40625
129.054306	725453.875
129.066406	44423.660156
129.071396	30335.390625
133.049896	11263.919922
135.997894	8186.459961
146.204193	13510.530273
147.064896	10753820.0
147.079193	594148.375
147.085297	346475.3125
148.069702	18246.029297
149.069199	39185.789062
157.0495	78012.953125
161.080795	141690.09375
175.097198	12944.540039
203.091705	11010.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124215
PEPMASS=203.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1783697 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C(C)C(=O)C(=O)OCC
INCHI=InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3
INCHIAUX=OQOCQBJWOCRPQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124215
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124215
SCANS=6780
53.013302	89095.90625
55.0177	113211.601562
57.033298	841891.125
57.0369	150438.796875
57.0387	28302.119141
57.069698	532841.0
57.073299	94909.351562
73.028198	360356.90625
73.033302	43926.878906
73.035896	13638.679688
73.064598	363784.1875
73.069702	50751.941406
79.075699	12465.339844
81.386902	7874.310059
83.012497	1188950.0
83.0187	135448.09375
83.021698	45593.78125
84.959801	9899.120117
85.028397	10005.290039
91.039001	9623.980469
91.075104	647691.0
91.082298	70597.789062
101.023201	337727.09375
101.031403	29392.550781
101.059402	98655.992188
103.038803	11394.849609
108.319397	8203.509766
115.038803	27384.880859
119.033699	90714.203125
129.018097	341522.09375
129.054398	718151.625
129.066498	40965.109375
133.049606	24971.140625
147.065002	11143240.0
147.0793	611251.3125
147.085403	339144.90625
148.068802	17122.650391
149.069504	38395.488281
157.0495	70697.796875
161.080795	151126.296875
175.097595	13850.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124217
PEPMASS=203.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1783697 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C(C)C(=O)C(=O)OCC
INCHI=InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3
INCHIAUX=OQOCQBJWOCRPQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124217
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124217
SCANS=6781
53.001999	27356.769531
53.013199	103040.0
55.017601	109337.398438
57.033199	822654.875
57.0368	146573.90625
57.038601	27544.640625
57.069599	525094.375
57.0732	91140.773438
73.028099	366608.5
73.033203	48203.679688
73.064499	390503.8125
73.069603	51491.660156
79.075302	11342.25
83.012398	1289206.0
83.0186	149746.796875
83.021599	42195.511719
91.074997	724721.3125
91.0821	73409.796875
101.023003	372120.90625
101.031197	29187.349609
101.042702	10527.660156
101.059303	98581.507812
105.760902	7165.049805
115.038597	37728.101562
119.033501	107892.898438
129.018005	363730.8125
129.054306	788900.6875
129.066406	43071.210938
129.071304	32098.240234
133.049896	20072.380859
146.207001	17268.310547
147.064896	11672880.0
147.079102	625724.875
147.085205	361669.6875
148.069199	20446.039062
149.069397	42862.390625
157.049393	85148.726562
161.080795	134857.40625
175.097595	10217.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124218
PEPMASS=203.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1783697 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C(C)C(=O)C(=O)OCC
INCHI=InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3
INCHIAUX=OQOCQBJWOCRPQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124218
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124218
SCANS=6782
53.001999	28189.560547
53.013199	94623.40625
55.017601	124853.601562
55.020901	24149.830078
57.033298	837535.875
57.0368	161138.703125
57.0387	32853.789062
57.069599	565692.625
57.0732	107054.898438
68.581596	8299.040039
73.028099	351698.90625
73.033302	48320.359375
73.064499	377982.59375
73.069603	52597.570312
79.075699	11229.719727
81.212196	7897.700195
83.012398	1313407.0
83.0187	155958.5
83.021698	47327.089844
91.039001	15813.290039
91.074997	725040.8125
91.082199	75540.773438
97.180603	7540.819824
101.023102	386717.0
101.031403	34998.148438
101.059402	83538.59375
103.0467	9986.480469
108.2798	8302.740234
115.038696	26138.640625
119.0336	86851.210938
129.018005	351897.59375
129.029999	16803.539062
129.054398	866620.125
129.066498	52488.148438
129.071396	29559.759766
133.049698	19325.019531
146.204895	11527.469727
146.225098	11772.589844
147.064896	11729140.0
147.079193	671898.875
147.085297	361397.0
148.069397	12223.509766
149.069397	41316.898438
157.0495	71267.882812
161.080704	139342.796875
164.256897	9341.320312
173.477005	9847.980469
175.096405	13792.660156
179.418594	8029.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124220
PEPMASS=203.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1783697 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C(C)C(=O)C(=O)OCC
INCHI=InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3
INCHIAUX=OQOCQBJWOCRPQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124220
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124220
SCANS=6783
53.0019	30468.119141
53.013199	96943.8125
55.017601	121578.398438
57.033298	857494.8125
57.0369	167221.5
57.0387	28892.849609
57.069698	594481.3125
57.0732	111716.203125
70.985001	9119.540039
73.028099	374160.0
73.033302	52681.648438
73.064499	402061.3125
73.069702	58064.878906
79.075203	18703.400391
83.012398	1403967.0
83.0187	168133.0
83.021698	52052.710938
91.038902	15364.650391
91.075104	776445.8125
91.082199	79766.671875
92.362099	8079.899902
96.8657	8518.0
101.023102	437871.90625
101.031403	33764.058594
101.059402	95793.367188
115.038803	39235.910156
119.033699	92052.398438
129.018005	367405.1875
129.054398	887199.8125
129.066498	55545.929688
129.071304	30758.919922
133.049896	18997.580078
146.203506	14798.490234
147.065002	12462310.0
147.0793	710160.875
147.085403	396959.90625
148.069901	15440.519531
149.069397	45657.378906
149.081207	9497.070312
157.049606	86565.507812
161.080795	164100.40625
175.097198	10541.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124222
PEPMASS=225.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methyl Jasmonate (mixture of isomers) - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006124222
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124222
SCANS=6784
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225.148499	19209020.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124223
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124223
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124223
SCANS=6785
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225.148895	18751110.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124225
PEPMASS=225.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methyl Jasmonate (mixture of isomers) - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124225
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124225
SCANS=6786
54.567902	1410400.0
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225.148697	20847810.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124227
PEPMASS=225.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methyl Jasmonate (mixture of isomers) - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124227
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124227
SCANS=6787
52.1133	1124189.0
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225.148697	19437200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124229
PEPMASS=225.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methyl Jasmonate (mixture of isomers) - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124229
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124229
SCANS=6788
51.017799	1079128.0
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225.148804	18376560.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124230
PEPMASS=225.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methyl Jasmonate (mixture of isomers) - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124230
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124230
SCANS=6789
57.760399	355786.59375
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227.041794	811048.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124232
PEPMASS=225.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methyl Jasmonate (mixture of isomers) - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124232
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124232
SCANS=6790
85.799301	378671.3125
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006124234
PEPMASS=225.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methyl Jasmonate (mixture of isomers) - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124234
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124234
SCANS=6791
90.602402	326728.0
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211.134796	726139.8125
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227.041702	700302.375
228.9086	312740.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124235
PEPMASS=225.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methyl Jasmonate (mixture of isomers) - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124235
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124235
SCANS=6792
59.983799	234350.90625
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105.069901	356014.40625
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207.138	36946860.0
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211.134201	497092.40625
227.040207	891129.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124237
PEPMASS=225.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Methyl Jasmonate (mixture of isomers) - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124237
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124237
SCANS=6793
60.000198	180392.5
61.032501	161172.703125
63.6842	188216.5
65.703201	169451.59375
85.032799	183852.296875
88.424301	166588.203125
91.055	196985.796875
91.642197	168982.296875
105.070198	220116.203125
119.086197	216577.90625
131.085098	1054555.0
133.100906	11238020.0
133.113495	747894.875
136.879196	151068.09375
139.478394	183335.0
144.158005	151753.296875
147.116592	9442552.0
147.130905	535097.625
149.132004	280687.59375
151.111496	23793330.0
151.126694	1294678.0
151.132797	805501.875
157.100998	313915.3125
165.092606	162366.59375
165.127106	1478654.0
167.107895	396321.6875
169.0858	4258314.0
175.111603	7724727.0
176.030197	150835.296875
179.032196	202896.09375
181.122604	565414.125
183.102005	301273.6875
193.122299	9909424.0
197.770493	173617.0
207.138	41865720.0
207.162399	1486895.0
207.172607	1073584.0
211.133408	537934.3125
216.1035	202448.203125
227.040604	894736.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124239
PEPMASS=291.268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=11-Eicosenoic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)O
INCHI=InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-
INCHIAUX=BITHHVVYSMSWAG-KTKRTIGZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124239
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124239
SCANS=6794
53.002201	8755.379883
53.038601	20224.640625
53.0411	8839.030273
55.017899	9231.349609
55.054001	443911.8125
55.0574	79905.796875
55.059101	18305.179688
57.033501	9000.780273
57.069698	289351.90625
57.073299	51555.960938
59.049198	16834.539062
60.408901	8143.470215
60.537399	7110.950195
61.345001	8808.400391
65.038597	13066.580078
67.054001	446575.59375
67.058502	62465.058594
69.033401	12428.580078
69.065002	42303.578125
69.069603	1123934.0
69.074303	159562.09375
69.076599	39130.03125
70.073196	15704.070312
71.049004	49463.648438
71.085297	105768.296875
73.357597	8689.870117
77.038902	12340.25
79.054001	191380.5
79.0597	25248.869141
81.069603	2030645.0
81.0756	237991.90625
81.0784	69999.84375
82.073097	24628.410156
83.049599	15567.370117
83.085297	479803.09375
83.091499	49997.53125
85.064598	23779.179688
85.100899	39628.230469
91.054001	103839.0
91.060898	19387.75
93.069603	385801.09375
93.077003	39426.230469
95.049103	31290.769531
95.085197	1958176.0
95.092903	181420.703125
95.096298	69968.273438
96.089203	15617.959961
97.064598	46644.5
97.100899	220111.90625
97.108704	20337.519531
99.080704	19143.960938
101.420197	7994.200195
103.052498	9072.040039
105.045097	14936.030273
105.069702	182508.296875
107.085297	418266.09375
107.094101	32118.390625
109.064697	35364.28125
109.100899	766877.5
109.110199	56907.859375
109.114304	25538.970703
110.105103	11533.0
111.080399	49962.640625
111.1166	145428.296875
113.0961	9795.30957
119.085297	166766.09375
121.100899	343910.90625
121.111603	20777.330078
123.080902	13986.980469
123.1166	526057.3125
123.127701	32902.449219
125.095901	47153.160156
125.132301	98000.273438
133.100906	120686.203125
135.116592	421759.40625
135.129395	23069.560547
137.095901	18958.25
137.132294	1482495.0
137.145401	83040.34375
137.150696	46064.019531
138.136002	21893.589844
139.111496	65839.929688
141.128296	15460.269531
144.484299	8012.049805
145.101807	12650.990234
147.116592	135547.5
149.132401	417841.59375
149.1474	21242.960938
150.073593	8024.339844
150.136307	9757.410156
151.112106	17470.269531
151.147903	113641.0
153.127304	128305.5
154.131805	9083.839844
155.030502	8538.299805
161.132507	130401.203125
163.148193	186441.59375
164.962906	8207.339844
165.127304	71985.429688
165.163605	28135.25
167.143005	90530.703125
173.496002	18832.310547
173.589798	8753.490234
173.789001	8235.549805
175.148193	94005.796875
177.163803	170557.5
179.143204	16860.050781
179.179703	15591.730469
181.158798	155543.296875
189.163803	144927.90625
189.432297	8669.839844
191.179504	95521.328125
193.160004	9694.589844
193.195297	17482.349609
195.174393	194130.5
203.179596	110023.0
205.195496	34196.109375
207.174896	14853.730469
207.212402	10781.419922
209.190308	78943.046875
217.195297	154344.703125
221.190308	45128.890625
223.205795	17507.960938
231.211395	20121.109375
233.2267	12276.490234
235.205795	96065.15625
245.227203	14790.240234
263.274811	19791.720703
273.258209	800532.3125
274.261505	26620.089844
291.268799	2909011.0
292.272308	115205.0
296.550415	9777.610352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124241
PEPMASS=175.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2377 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CCC(=O)OCC
INCHI=InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
INCHIAUX=DKMROQRQHGEIOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124241
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124241
SCANS=6795
53.013302	47659.640625
55.0145	266319.09375
55.0177	7925646.0
55.021099	1548750.0
55.0228	313692.1875
73.023102	424012.6875
73.028198	12565860.0
73.033401	1776006.0
73.035797	464868.8125
73.0672	24028.630859
87.043999	27285.380859
91.038803	216604.5
91.0457	15776.110352
100.727699	13581.209961
101.023201	38043288.0
101.031502	3405413.0
101.035103	1316779.0
101.086304	55156.53125
105.054497	40101.691406
115.038902	1258116.0
115.049004	88073.757812
115.053497	48244.238281
116.042801	18313.640625
119.033798	338945.8125
129.054596	16796450.0
129.066605	1058946.0
129.071503	560281.3125
130.065201	43280.230469
148.039902	18070.029297
161.081604	13394.849609
170.096298	14821.480469
175.096298	45703.148438
202.078201	707.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124242
PEPMASS=175.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2377 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CCC(=O)OCC
INCHI=InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
INCHIAUX=DKMROQRQHGEIOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124242
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124242
SCANS=6796
53.013302	35779.351562
55.0145	179631.0
55.0177	5024120.0
55.021099	1041150.0
55.0229	193819.5
73.023102	303331.8125
73.028198	8596113.0
73.033401	1263011.0
73.035896	305134.09375
87.0439	29196.990234
91.038803	210924.09375
91.0457	20408.640625
100.727501	14900.969727
101.023201	26772910.0
101.031502	2510894.0
101.035202	905647.875
101.321503	11802.980469
105.054398	42397.109375
115.038902	1028739.0
115.048897	73946.65625
115.053497	37992.390625
119.033798	399075.6875
119.044296	27766.410156
119.0495	11836.950195
129.054596	12640890.0
129.066605	818804.375
129.071503	407092.3125
130.065399	45148.101562
146.203705	16662.189453
148.040298	11836.679688
161.080902	11878.099609
170.098007	11117.839844
173.477905	20772.660156
175.096893	34514.128906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124244
PEPMASS=175.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2377 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CCC(=O)OCC
INCHI=InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
INCHIAUX=DKMROQRQHGEIOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124244
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124244
SCANS=6797
55.0144	140086.0
55.017601	4114671.0
55.021	831473.375
55.0228	164429.796875
73.023003	238718.09375
73.028099	6827166.0
73.033203	985002.625
73.035698	250853.90625
87.0439	27078.480469
91.038597	178216.90625
100.7276	13400.910156
101.023003	22290640.0
101.031303	2065247.0
101.035004	761442.625
105.054398	30620.789062
115.038696	955314.5
115.048798	71094.3125
115.053101	26609.109375
119.0336	392274.59375
119.044296	28012.839844
129.054306	10825430.0
129.066406	691294.8125
129.071198	355194.59375
130.065002	72613.53125
146.204605	18330.419922
146.225098	13181.339844
170.096603	15438.929688
173.496307	12054.049805
175.096802	29943.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124245
PEPMASS=175.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2377 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CCC(=O)OCC
INCHI=InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
INCHIAUX=DKMROQRQHGEIOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124245
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124245
SCANS=6798
55.0144	135977.90625
55.017601	3421238.0
55.021	802871.8125
55.0229	133035.5
73.023102	212570.296875
73.028099	5575249.0
73.033302	929765.125
73.035797	201852.09375
87.043999	25293.810547
91.038696	152966.09375
100.727798	11185.0
101.014603	578983.8125
101.023003	18030710.0
101.031403	1963988.0
101.035103	601643.8125
101.085403	24584.710938
105.054298	26437.349609
115.038696	777240.125
115.048798	67502.0625
119.0336	339232.8125
119.0439	23463.289062
129.054398	9243539.0
129.066406	678498.125
129.071396	298909.8125
130.064804	75733.390625
133.049393	14011.110352
146.200394	13091.160156
148.039093	10140.910156
175.097702	18316.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124247
PEPMASS=122.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-phenethylamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccccc1)N
INCHI=InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3
INCHIAUX=RQEUFEKYXDPUSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124247
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124247
SCANS=6799
61.5951	7634.669922
70.775398	8361.240234
85.3535	9273.230469
102.405502	9445.360352
104.929604	46174.039062
105.069603	2404176.0
105.2061	15471.05957
105.2146	33583.539062
147.811493	8144.080078
153.212006	9596.480469
200.731293	10265.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124248
PEPMASS=122.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-phenethylamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccccc1)N
INCHI=InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3
INCHIAUX=RQEUFEKYXDPUSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124248
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124248
SCANS=6800
51.2799	8297.580078
54.198101	8492.05957
54.6553	10683.459961
57.476398	7588.359863
61.923302	8919.05957
69.511497	8145.669922
77.4617	7978.129883
84.037399	8395.790039
88.4981	8198.219727
104.93	12554.410156
105.069603	1523907.0
105.203102	8584.849609
105.215599	15770.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124250
PEPMASS=122.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-phenethylamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccccc1)N
INCHI=InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3
INCHIAUX=RQEUFEKYXDPUSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124250
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124250
SCANS=6801
86.342201	3724.189941
87.919403	3892.389893
92.349503	3532.98999
99.840202	4901.370117
104.9291	4579.370117
105.069702	210880.296875
141.980499	3894.090088
143.689499	3401.909912
159.768005	3917.590088
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124252
PEPMASS=159.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allantoin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124252
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124252
SCANS=6802
55.0289	13353.679688
60.977501	10782.219727
61.039398	419349.8125
61.045101	10552.320312
61.1035	10070.349609
71.023903	8204.719727
73.039398	151203.703125
73.122803	4113.379883
88.050301	20484.009766
99.0186	167632.09375
99.150902	4163.27002
115.422501	3274.659912
116.045197	53045.339844
141.538696	3623.889893
173.499603	7099.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124254
PEPMASS=159.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allantoin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124254
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124254
SCANS=6803
55.0289	13954.490234
60.977901	10354.0
61.039398	378776.8125
61.0998	4403.259766
61.103001	8132.700195
71.024002	5311.959961
73.039398	126263.5
88.050301	19442.060547
93.684196	3992.399902
99.0186	161330.296875
116.045197	46439.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124255
PEPMASS=159.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allantoin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124255
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124255
SCANS=6804
55.0289	13604.589844
60.977402	8722.790039
61.039398	314127.90625
61.100101	4752.25
61.103199	7698.120117
71.024002	7216.609863
73.039299	115165.398438
88.050301	12693.129883
99.0186	142655.90625
99.150703	3410.73999
100.139503	3377.850098
116.045097	43512.410156
124.605301	4369.109863
137.819595	3302.0
138.708405	3766.399902
173.501694	5832.299805
200.553299	3633.340088
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124257
PEPMASS=159.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allantoin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124257
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124257
SCANS=6805
55.028999	10964.200195
55.6255	4007.110107
60.9772	5422.27002
61.039398	251450.203125
61.103401	6956.240234
67.964302	3720.22998
73.035202	6022.140137
73.039398	87310.546875
88.0504	12524.599609
88.152496	3751.820068
99.0186	109401.601562
116.045197	26957.160156
146.144699	3981.459961
173.498596	6208.109863
178.864807	3637.679932
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124259
PEPMASS=159.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allantoin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124259
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124259
SCANS=6806
53.545898	4547.430176
55.029099	5540.100098
60.9772	4922.660156
61.039398	173113.40625
73.0354	4004.889893
73.039398	57180.761719
76.967697	3713.22998
88.0504	7023.220215
90.671402	3600.889893
99.012299	6010.810059
99.0187	68628.960938
116.045197	21868.580078
121.790901	4357.080078
132.752701	3251.76001
192.007904	4144.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124261
PEPMASS=159.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allantoin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124261
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124261
SCANS=6807
61.039398	66892.03125
86.194	3760.850098
86.746101	3526.709961
88.429497	3244.0
116.045097	258730.0
131.056	5698.810059
148.820099	3778.949951
201.345001	3680.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124264
PEPMASS=159.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allantoin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124264
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124264
SCANS=6808
61.039398	117863.898438
66.817001	3767.02002
88.050201	4521.450195
99.017799	4380.189941
105.880402	3372.030029
108.278	3797.129883
116.045097	464366.1875
131.056107	18163.0
131.065704	3468.830078
162.564102	3793.300049
173.500595	5179.77002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124266
PEPMASS=159.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allantoin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124266
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124266
SCANS=6809
50.701801	3938.050049
52.527599	3419.449951
61.039398	119046.898438
88.050102	5324.290039
88.978699	3948.159912
90.173798	4133.870117
90.220497	4228.089844
101.273102	3371.709961
116.045097	468924.1875
131.056107	13662.790039
141.299896	3107.290039
203.939804	3872.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124267
PEPMASS=159.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allantoin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124267
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124267
SCANS=6810
61.039398	95083.0625
66.066399	4189.799805
89.380501	3232.179932
116.045197	351898.09375
116.903297	3419.659912
131.056198	12428.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124269
PEPMASS=175.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Suberic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124269
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124269
SCANS=6811
53.279999	3601.889893
55.017799	7570.859863
55.0541	83474.476562
57.966099	3635.139893
69.069702	33541.21875
70.162598	3292.22998
83.085297	73770.796875
103.0914	3541.01001
111.0802	16728.449219
134.0495	3366.300049
139.075897	6471.97998
157.085907	10496.419922
175.096603	7314.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124271
PEPMASS=175.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Suberic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124271
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124271
SCANS=6812
51.323002	3214.600098
53.886299	4883.5
55.0541	38421.949219
69.069702	10856.44043
83.085197	33861.089844
90.7285	3721.129883
92.900299	4567.310059
97.556801	3547.179932
106.598701	3361.949951
111.080101	8887.290039
157.085907	3927.110107
175.0979	4410.790039
185.404999	3735.340088
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124273
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-pyrubate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124273
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124273
SCANS=6813
50.884602	7397.47998
52.651901	8678.0
78.045998	11876.980469
78.645203	8122.47998
91.759201	9153.780273
104.049103	144731.0
105.056999	157610.796875
109.247101	8433.450195
115.187599	8402.660156
117.057198	13025.740234
123.067802	17225.800781
130.065002	9249.910156
132.044098	151610.703125
133.051895	545645.125
144.0439	39116.109375
147.067505	75131.367188
148.075394	282395.40625
160.038895	23883.269531
161.046906	146982.703125
161.265396	8733.469727
172.039795	8514.709961
173.519501	8035.25
176.070404	341458.0
185.873306	8745.450195
204.065704	36068.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124275
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-pyrubate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124275
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124275
SCANS=6814
50.0882	7536.419922
61.355301	9483.549805
89.0383	35302.660156
104.049103	90767.28125
104.055298	8538.959961
105.056999	98673.101562
110.912498	9031.660156
114.021797	9096.879883
116.049004	36317.769531
117.056702	16232.480469
123.067497	9389.459961
132.044098	87125.460938
133.051895	307582.5
144.044006	50538.539062
145.051407	13907.980469
147.067596	33946.761719
148.075302	147637.203125
160.038803	18615.169922
161.0466	85994.921875
162.054703	22965.800781
172.038895	59879.960938
176.070297	227713.296875
203.115906	7154.890137
204.065094	36058.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124276
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Indole-3-pyrubate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124276
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124276
SCANS=6815
62.893398	3968.47998
89.0383	31270.580078
104.041901	6615.430176
104.049202	129582.898438
105.056999	136506.90625
112.050102	25753.259766
116.049103	43983.480469
117.056999	19782.560547
120.080597	5735.120117
123.067398	14745.959961
132.044205	111231.601562
133.052002	437212.90625
134.059906	4680.069824
140.081802	8025.950195
144.044098	66373.570312
145.052307	8685.519531
147.067703	55350.488281
148.0755	241195.796875
160.0392	23346.720703
160.075394	8014.330078
161.046997	112893.703125
162.054901	76442.671875
172.039398	26678.289062
176.070496	310070.0
190.049698	10478.25
194.879898	4013.310059
202.098801	334.839996
204.065704	63428.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124278
PEPMASS=265.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thiamine chloride - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc([nH]c2=N)C)CCO.[Cl-]
INCHI=InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
INCHIAUX=MYVIATVLJGTBFV-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124278
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124278
SCANS=6816
71.105499	1135662.0
78.595398	1146880.0
81.044403	9591798.0
85.010201	1421830.0
110.071602	1577395.0
120.991898	1420283.0
122.070999	656305920.0
126.036903	6410271.0
144.047501	313179296.0
150.775803	1089517.0
156.047607	19417340.0
173.023407	1135664.0
243.818802	1076642.0
248.0849	1870746.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124280
PEPMASS=265.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thiamine chloride - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc([nH]c2=N)C)CCO.[Cl-]
INCHI=InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
INCHIAUX=MYVIATVLJGTBFV-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124280
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124280
SCANS=6817
81.044502	10726770.0
83.095596	1950770.0
110.071098	2586850.0
122.071098	752611776.0
126.037102	4985382.0
137.054504	1863474.0
144.047607	356707904.0
156.047607	21565380.0
176.527206	2033731.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124282
PEPMASS=265.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thiamine chloride - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc([nH]c2=N)C)CCO.[Cl-]
INCHI=InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
INCHIAUX=MYVIATVLJGTBFV-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124282
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124282
SCANS=6818
81.044502	8837198.0
100.787804	2301884.0
110.071297	3385034.0
116.102402	1918191.0
122.070999	588360576.0
126.037102	4484459.0
144.047501	276720992.0
156.047699	16323980.0
222.467896	2059297.0
240.9366	2281178.0
249.080002	1915930.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124284
PEPMASS=265.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thiamine chloride - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc([nH]c2=N)C)CCO.[Cl-]
INCHI=InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
INCHIAUX=MYVIATVLJGTBFV-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124284
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124284
SCANS=6819
81.044403	5051930.0
103.778603	1361848.0
110.070503	2032310.0
110.775299	1491759.0
115.429497	1459733.0
121.8955	2176722.0
122.070999	427125312.0
122.242599	1995133.0
122.255096	3438022.0
126.036598	3419978.0
143.411407	1741644.0
144.047501	213998000.0
156.047699	10603730.0
173.494507	1518081.0
203.905197	1425652.0
204.396393	1368888.0
214.308594	1628221.0
238.265793	1434911.0
241.332001	1360211.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124286
PEPMASS=265.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thiamine chloride - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc([nH]c2=N)C)CCO.[Cl-]
INCHI=InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
INCHIAUX=MYVIATVLJGTBFV-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124286
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124286
SCANS=6820
81.044296	1933662.0
88.064201	1145775.0
96.3629	1092125.0
120.278702	1161509.0
122.070999	203504000.0
126.036697	1580452.0
126.667503	1254764.0
144.047501	95643888.0
156.047699	5958595.0
209.145203	1364233.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124287
PEPMASS=265.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thiamine chloride - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc([nH]c2=N)C)CCO.[Cl-]
INCHI=InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
INCHIAUX=MYVIATVLJGTBFV-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124287
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124287
SCANS=6821
54.033699	7152848.0
68.923698	1405751.0
73.376297	1483977.0
77.500999	1365399.0
80.049202	12102530.0
81.044502	112139000.0
113.029198	13696210.0
114.036201	1587152.0
122.070999	707160128.0
122.258797	1771495.0
126.037003	11480210.0
144.047607	177207200.0
173.497803	2940164.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124289
PEPMASS=265.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thiamine chloride - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc([nH]c2=N)C)CCO.[Cl-]
INCHI=InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
INCHIAUX=MYVIATVLJGTBFV-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124289
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124289
SCANS=6822
51.904499	1618274.0
54.033699	10822850.0
54.7472	1473746.0
54.835499	1557027.0
75.395699	1780836.0
80.0457	1389693.0
80.049202	14776220.0
81.044403	169193200.0
83.512703	1602567.0
88.430397	1861447.0
95.059998	2030298.0
113.029099	24071840.0
114.037003	1787631.0
121.891098	1775050.0
122.070999	822506304.0
126.037003	16319090.0
135.504303	1857815.0
144.047501	217810208.0
193.641495	1850964.0
244.782593	1659206.0
273.541992	2066311.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124291
PEPMASS=265.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thiamine chloride - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc([nH]c2=N)C)CCO.[Cl-]
INCHI=InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
INCHIAUX=MYVIATVLJGTBFV-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124291
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124291
SCANS=6823
54.033699	8281447.0
54.549301	1516204.0
59.559601	1605639.0
63.9105	1412588.0
80.049202	11197580.0
81.044502	109856896.0
113.029099	12483990.0
122.070999	523737696.0
126.037102	11344960.0
139.840302	1696722.0
144.047607	139633792.0
204.658096	1680440.0
225.001007	1816415.0
268.222595	1827843.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124293
PEPMASS=265.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thiamine chloride - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc([nH]c2=N)C)CCO.[Cl-]
INCHI=InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
INCHIAUX=MYVIATVLJGTBFV-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124293
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124293
SCANS=6824
52.018002	1422447.0
54.0336	7096358.0
62.123699	1669630.0
62.217098	1728667.0
66.431602	1444812.0
80.049004	10646850.0
81.044403	96105824.0
87.017197	1999195.0
113.0289	15450220.0
116.094101	1526822.0
122.0709	558515520.0
126.036797	10289910.0
135.079803	1523909.0
144.047394	140243696.0
152.604996	1557288.0
173.516006	3406146.0
191.734695	2139799.0
259.669006	1575313.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124294
PEPMASS=265.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thiamine chloride - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc([nH]c2=N)C)CCO.[Cl-]
INCHI=InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
INCHIAUX=MYVIATVLJGTBFV-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124294
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124294
SCANS=6825
52.8755	1928738.0
54.0336	5167192.0
54.181198	1698138.0
80.048897	9158346.0
81.044296	89023376.0
86.049004	1871439.0
91.748299	1600285.0
105.955498	1965171.0
113.028999	11078040.0
122.070801	522950016.0
126.036697	9399303.0
132.791794	1771001.0
144.047302	135331296.0
167.872101	1856755.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124296
PEPMASS=265.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thiamine chloride - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc([nH]c2=N)C)CCO.[Cl-]
INCHI=InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
INCHIAUX=MYVIATVLJGTBFV-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124296
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124296
SCANS=6826
81.0448	86951.476562
122.071098	6988736.0
122.082001	461085.1875
122.086899	227562.203125
126.0373	68588.882812
144.047699	3981494.0
144.061707	167517.296875
144.067001	145642.90625
156.047607	213652.703125
265.442291	46781.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124298
PEPMASS=265.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thiamine chloride - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc([nH]c2=N)C)CCO.[Cl-]
INCHI=InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
INCHIAUX=MYVIATVLJGTBFV-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124298
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124298
SCANS=6827
52.017799	177003.09375
52.020699	43039.308594
53.0261	91145.789062
54.033298	1412976.0
54.036598	187027.203125
55.041599	25364.099609
58.994801	21115.580078
65.037903	83360.5
68.048897	42358.96875
73.0103	33372.480469
78.033401	37507.648438
80.048698	2281379.0
80.054604	220081.40625
80.057297	106874.601562
81.037903	690389.875
81.043999	22723770.0
81.050003	2228431.0
81.052597	797836.875
82.047699	47486.019531
85.010101	135993.5
87.026001	36754.898438
93.043701	112754.0
95.059601	319572.0
98.004898	60777.21875
99.025398	244152.796875
105.043503	67477.320312
112.020798	70370.9375
113.028397	2918647.0
113.0382	152369.203125
113.042	104575.601562
114.036301	212052.796875
122.070198	135863008.0
122.0812	7240976.0
122.085602	4858341.0
123.073601	359042.6875
126.036201	2488278.0
126.047699	111583.296875
144.046707	38166740.0
144.060898	1525320.0
144.066803	1163182.0
145.048798	94661.726562
156.047104	96752.476562
202.075607	949.900024
265.110413	1380036.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124300
PEPMASS=265.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thiamine chloride - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc([nH]c2=N)C)CCO.[Cl-]
INCHI=InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
INCHIAUX=MYVIATVLJGTBFV-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124300
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124300
SCANS=6828
52.0182	1094140.0
53.026299	984285.375
54.033699	6818157.0
80.049202	11822610.0
81.044502	112841904.0
81.050499	10767520.0
81.053101	4057913.0
85.010597	640708.375
95.060501	1246794.0
105.043999	590162.0
113.029099	15948480.0
114.037697	1232305.0
122.071098	878465280.0
122.082001	47072888.0
122.086502	29999650.0
123.0746	1802166.0
126.037003	15835160.0
144.047607	260716800.0
144.061798	10102770.0
144.067398	7874811.0
181.263794	788898.625
205.334595	736263.875
265.112213	12598030.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124301
PEPMASS=265.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thiamine chloride - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc([nH]c2=N)C)CCO.[Cl-]
INCHI=InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
INCHIAUX=MYVIATVLJGTBFV-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124301
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124301
SCANS=6829
52.443001	1956644.0
54.034	3729445.0
63.885502	1738063.0
64.367897	1909823.0
71.045799	1744373.0
80.049103	6634721.0
80.0541	3418704.0
81.044403	68961072.0
81.0504	6633785.0
113.028999	10344200.0
122.070999	595923776.0
122.081902	32764860.0
122.086403	19193240.0
123.0755	2140648.0
126.036697	9989425.0
144.047501	176850592.0
144.061905	6175968.0
144.066696	5097084.0
248.736298	2080700.0
265.111908	9063886.0
270.976501	2021928.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124303
PEPMASS=265.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Thiamine chloride - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(sc[n+]1Cc2cnc([nH]c2=N)C)CCO.[Cl-]
INCHI=InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
INCHIAUX=MYVIATVLJGTBFV-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124303
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124303
SCANS=6830
54.033798	2472712.0
54.870701	1189471.0
60.541401	1102857.0
67.681602	1248351.0
67.720596	1492632.0
69.139702	1270003.0
79.323402	1271889.0
80.0494	4307270.0
81.044502	40531080.0
102.697601	1396044.0
113.029297	5139709.0
116.1063	1425413.0
122.070999	312046112.0
122.0868	8550058.0
126.036903	5378832.0
144.047607	96220624.0
265.111908	4686479.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124305
PEPMASS=143.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Pimelic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124305
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124305
SCANS=6831
55.054001	8840.570312
59.6782	3187.530029
64.7686	3469.76001
65.592697	3144.5
69.069603	40004.089844
73.064697	7535.689941
76.301003	3667.090088
79.054001	5305.759766
143.069199	4391.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124306
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Raffinose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124306
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124306
SCANS=6832
53.038399	43369.511719
55.0177	157240.703125
57.033199	248280.5
61.028099	1363934.0
63.630699	19329.570312
69.033096	778783.3125
71.048798	67349.09375
71.692497	17435.160156
73.028099	579580.8125
81.033203	169153.90625
85.028099	5516949.0
87.043701	61800.03125
91.038597	2113212.0
93.142799	17733.75
97.028	2117237.0
99.0438	299016.1875
101.023003	109011.898438
103.038696	120825.296875
109.028198	449701.8125
115.038597	187331.59375
117.054398	38980.300781
127.038696	3450273.0
133.049896	17161.189453
145.049301	3133570.0
163.059998	2803228.0
176.970795	14720.25
180.576599	15233.0
186.650803	20002.269531
204.087799	17720.140625
289.091797	36237.730469
325.114014	204946.90625
338.290985	16900.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124308
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Raffinose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124308
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124308
SCANS=6833
53.0387	38196.199219
55.0177	132013.203125
56.446899	17566.140625
57.033298	235413.796875
61.028099	1213161.0
63.553398	18369.189453
64.423103	17592.189453
69.033203	668309.8125
71.048798	83922.742188
73.028099	562655.125
81.033203	149765.703125
85.028099	5436268.0
87.0438	61405.429688
91.038696	2124415.0
97.028099	2055736.0
99.043701	342322.8125
101.023003	89783.84375
103.038696	113083.5
109.028198	435076.8125
115.038597	185131.296875
117.054497	56434.199219
127.038803	3370582.0
138.356705	18508.160156
145.049393	3316997.0
146.052094	17187.289062
163.059998	3023069.0
204.085495	29131.789062
271.083313	28679.759766
287.462311	17484.410156
289.092102	32903.480469
325.114105	206870.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124310
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Raffinose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124310
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124310
SCANS=6834
53.038399	33641.550781
55.017601	102656.203125
57.033298	174529.296875
61.028099	1007524.0
67.022003	20987.910156
69.029503	33358.710938
69.033096	524197.90625
71.048897	42206.210938
73.028099	410731.5
81.032997	141295.0
85.028099	4211099.0
86.900398	21884.070312
91.038597	1564612.0
97.028099	1642921.0
99.0438	237099.40625
101.023003	66041.71875
103.038597	95940.648438
109.028099	328743.40625
115.038696	133284.09375
117.054604	38316.480469
127.038696	2678265.0
138.170105	20540.220703
145.049301	2556205.0
163.059998	2114143.0
237.542297	22421.589844
308.712097	21900.779297
325.113312	147247.5
344.811798	27625.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124312
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Raffinose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124312
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124312
SCANS=6835
55.017601	61928.890625
55.484699	18246.210938
57.033298	120033.5
61.028099	586980.625
66.266998	16805.820312
69.029503	26436.449219
69.033096	343118.09375
71.049004	31730.490234
73.028	217013.40625
81.032997	73405.523438
85.028	2479353.0
86.694504	16838.269531
87.043999	22067.359375
91.038597	914035.625
97.028	905060.8125
99.043602	147856.796875
101.023102	42623.171875
103.038597	71051.796875
109.028099	189319.59375
115.038399	78842.257812
117.053596	26698.519531
127.038696	1470518.0
136.547394	17013.310547
145.049194	1412525.0
163.059906	1251548.0
173.517502	31176.830078
185.926895	17429.640625
225.859695	16317.009766
253.5979	17848.679688
296.312195	21026.060547
325.114105	92795.9375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124314
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Raffinose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124314
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124314
SCANS=6836
55.017502	30009.0
57.0331	58809.691406
61.028	288582.90625
69.033096	176659.0
69.344299	11179.950195
70.180496	9995.230469
71.048798	15083.959961
73.028	122475.601562
81.032997	45603.859375
85.028	1170516.0
91.038597	499977.8125
97.028	442346.59375
99.043602	77627.046875
101.022697	19812.240234
103.038696	25448.119141
109.028099	98843.0625
115.038498	54723.25
117.054298	13172.69043
127.038597	693875.0
145.049194	717191.8125
163.059799	594870.125
169.708298	14163.860352
173.515305	22271.699219
202.061005	197.039993
259.517609	10408.5
289.091309	13857.679688
325.114502	46606.148438
419.213013	14329.330078
446.854004	12465.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124316
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Raffinose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124316
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124316
SCANS=6837
145.049194	177465.59375
161.610199	3213.360107
163.059799	1059739.0
173.501205	5271.439941
174.439301	2977.350098
181.052795	4085.350098
181.070404	81290.382812
241.070908	14256.719727
247.080994	6533.22998
253.071594	8268.19043
259.081085	15179.5
271.081207	117833.296875
289.091888	230257.90625
307.1026	255093.203125
323.48941	6273.209961
325.113007	6076453.0
326.116608	25381.490234
326.749908	7213.899902
343.12381	2672564.0
344.129211	9759.370117
416.687195	5432.77002
421.137207	11516.259766
433.133698	9947.089844
451.145386	55586.980469
469.156403	45830.089844
487.083405	4651.959961
487.166992	255305.296875
505.177612	623886.625
506.183807	7452.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124317
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Raffinose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124317
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124317
SCANS=6838
145.037292	19734.960938
145.049393	367865.40625
155.816696	10077.44043
163.060104	1824346.0
164.582108	10311.030273
167.105392	10702.219727
173.498001	17574.859375
181.070496	28483.300781
204.087296	15723.480469
241.071396	26150.740234
259.081085	23713.189453
271.051697	19494.160156
271.081512	224488.09375
289.092499	402879.59375
307.103088	370125.6875
307.143585	19290.400391
325.113586	10771360.0
326.117706	46670.828125
343.124512	4658392.0
344.128387	25704.560547
421.139709	19108.890625
451.146912	107762.398438
469.157013	86013.703125
487.167908	478521.5
505.178406	1397010.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124319
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Raffinose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124319
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124319
SCANS=6839
145.049393	149092.5
158.583694	18326.330078
163.060104	885918.5
171.743195	17087.630859
173.518295	39554.351562
228.154907	17509.589844
239.982803	23020.449219
270.343506	18877.449219
271.080994	88338.96875
288.871094	21356.189453
289.092285	188941.0
307.10321	178320.40625
325.113708	5318786.0
326.119507	23820.820312
343.124512	2428336.0
451.148285	61647.0
469.15741	28963.679688
487.167511	240815.90625
505.178406	810058.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124321
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Raffinose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124321
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124321
SCANS=6840
145.0495	13902.740234
163.059998	71860.546875
175.671204	9307.099609
242.909607	10815.870117
284.659485	9609.990234
289.092407	13471.339844
307.103394	15035.179688
325.113892	512540.1875
343.124908	262009.40625
416.88739	15575.320312
487.167603	25654.519531
505.178314	73297.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124323
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lactulose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124323
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124323
SCANS=6841
53.0383	144007.796875
54.964401	15156.769531
55.017601	668638.125
55.0723	13450.879883
57.033199	607869.8125
59.048901	19337.619141
60.966301	17686.240234
61.028099	823852.1875
61.0919	20504.710938
67.584503	8071.720215
68.954903	9225.410156
68.958603	40439.148438
68.964302	9449.759766
69.033096	1954715.0
69.105797	12022.839844
69.110298	31455.980469
71.012398	46719.210938
71.048798	148903.0
72.946701	9566.570312
73.028	520431.8125
81.033096	309043.3125
83.012398	30889.990234
84.926102	132711.703125
84.9338	20082.890625
85.028	7062292.0
85.118896	14585.400391
85.125999	32375.970703
85.133499	115185.203125
85.139397	9416.120117
85.146301	10328.799805
86.031403	17423.900391
87.043701	64547.308594
90.925201	12422.94043
91.038597	424182.1875
94.367104	9712.089844
96.903702	46011.828125
97.028	2609919.0
97.1567	40231.359375
98.914803	10189.410156
99.043701	638161.875
99.176003	11665.05957
101.023003	332499.0
103.038498	46621.480469
109.020203	18398.119141
109.028099	358041.40625
115.038597	243650.0
117.054604	11990.129883
117.235703	8518.549805
126.840897	17600.679688
126.852699	78582.9375
126.866898	13541.480469
127.038597	5419846.0
127.202599	9608.400391
127.218903	20860.699219
127.2314	71400.578125
128.042007	10713.769531
133.049103	29979.439453
136.258102	8060.669922
144.808197	18502.759766
144.822403	51517.320312
144.839203	8585.570312
144.911697	9414.330078
145.049194	3736018.0
145.270096	17731.300781
145.284393	44253.550781
163.059799	447323.59375
241.069397	13813.349609
252.308594	9151.5
267.224609	8256.950195
289.092285	31489.869141
337.183105	8651.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124325
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lactulose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124325
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124325
SCANS=6842
53.0383	146463.796875
55.017601	624425.125
57.033298	613770.8125
59.049	12471.790039
61.028099	855446.5
65.643501	8737.129883
68.957703	19834.769531
69.033203	1988180.0
69.039902	50769.53125
69.107101	13534.549805
69.111	11258.169922
71.012398	44468.109375
71.048798	160066.703125
73.028099	545076.125
81.033096	294391.0
83.012398	35653.640625
84.924599	64574.140625
84.934303	11953.480469
85.028099	7065453.0
85.119904	11095.599609
85.128502	33645.078125
85.136002	31081.650391
85.141998	9112.150391
86.031303	11624.290039
87.043602	54148.621094
91.038696	449401.6875
96.901703	14004.910156
97.028099	2479862.0
97.151001	14276.410156
99.043701	660075.125
101.023003	324803.8125
101.034798	10299.94043
103.038803	34049.898438
109.028198	369249.1875
114.798897	9221.480469
115.038696	244384.40625
117.054604	13938.540039
126.849899	42564.148438
126.867203	12083.990234
127.038696	5359476.0
127.222198	22947.779297
127.233498	15014.299805
128.042297	14179.129883
133.049393	25436.910156
133.098999	7970.140137
144.818604	25197.080078
145.049301	3635604.0
145.289093	13929.629883
146.053101	11113.280273
163.059998	433805.6875
188.688904	9837.730469
241.072495	12843.990234
271.083008	11201.209961
289.091614	26920.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124327
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lactulose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124327
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124327
SCANS=6843
53.038502	141264.40625
55.0149	39158.261719
55.0177	677812.375
57.030701	42127.199219
57.033298	695661.3125
61.0252	54780.0
61.028198	918771.3125
69.033203	2468835.0
71.048897	166312.59375
73.024498	52756.921875
73.028198	648943.625
80.192497	44776.78125
81.033203	318738.90625
85.028099	9398147.0
87.043503	72898.679688
91.038696	480734.3125
97.028099	3309506.0
99.037399	71176.0625
99.0438	890515.8125
101.023102	340014.8125
103.039101	59939.640625
108.6082	35626.859375
109.028198	429282.0
113.737602	44252.359375
115.038597	312446.6875
127.038803	7504050.0
145.049301	5932146.0
154.081406	41090.289062
163.059998	626129.5
220.263397	41220.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124329
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lactulose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124329
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124329
SCANS=6844
53.038399	182539.296875
54.6161	42204.589844
55.0177	629857.625
57.033298	618953.625
61.028198	867043.125
69.033203	2175953.0
69.112099	48665.269531
71.012703	49591.140625
71.049004	124557.398438
73.028198	522290.0
81.033203	294717.59375
83.012604	70107.882812
84.014503	48909.601562
84.9244	67018.328125
85.028198	7570810.0
85.1353	74895.289062
91.038696	398411.8125
97.028198	2617270.0
99.0438	587239.6875
101.023201	371772.09375
103.038696	55539.550781
109.028198	375921.90625
115.038803	191402.5
125.029602	43558.121094
127.038803	5310924.0
145.049393	4115313.0
163.059998	480877.0
226.539001	46328.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124331
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lactulose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124331
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124331
SCANS=6845
50.279701	38844.410156
53.038502	101440.0
55.017601	513951.8125
57.033298	501539.5
61.025299	41183.128906
61.028099	601521.3125
69.033096	1498150.0
71.048698	169536.90625
73.028099	382510.59375
75.8647	44721.390625
81.033096	238256.09375
84.925903	94017.703125
85.028099	5241413.0
85.133003	74482.289062
87.043701	56452.921875
91.038597	301425.1875
96.903999	42216.941406
97.028	1980602.0
98.615303	38548.089844
99.043602	470005.09375
101.023003	248551.296875
109.028099	250307.296875
115.038498	157902.59375
121.372902	42478.078125
126.8526	52124.390625
127.038696	3781485.0
145.049194	2830236.0
163.059692	301997.5
324.921295	42559.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124333
PEPMASS=360.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lactulose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124333
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124333
SCANS=6846
94.428001	4403.830078
97.028297	18468.720703
103.671501	4492.040039
120.870201	5694.859863
127.038696	263784.3125
135.595093	5878.939941
141.577896	6500.25
145.049301	386102.0
154.009506	6274.459961
163.059906	707570.6875
221.150803	8983.030273
259.081787	48230.839844
271.082214	29413.820312
277.094208	19297.580078
288.381897	7883.700195
289.092285	1035996.0
307.102997	103327.898438
325.113708	2348764.0
326.118103	11342.80957
342.140503	59427.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124334
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lactulose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124334
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124334
SCANS=6847
97.028397	125100.398438
99.044197	7349.580078
109.028603	13755.040039
115.038498	7208.75
127.038902	1515816.0
134.014206	6204.529785
137.054092	6473.939941
142.631607	7954.830078
145.049393	2260318.0
163.059998	2278142.0
223.059799	7860.669922
229.069794	11940.129883
235.060394	8900.480469
241.070496	19052.849609
253.069794	35307.480469
259.081299	210257.40625
271.08139	172302.703125
277.091614	81301.640625
289.091705	5094581.0
290.096191	32058.519531
307.102295	384341.8125
323.484985	12035.099609
323.521088	10633.400391
325.112915	8926135.0
326.117401	46817.539062
326.715607	13688.509766
326.754211	11406.19043
342.139313	117566.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124336
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lactulose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124336
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124336
SCANS=6848
97.028297	57407.519531
103.885201	27874.779297
104.133698	33098.441406
114.583	27964.359375
115.741203	31105.359375
127.038696	1177180.0
128.434006	36014.738281
137.083694	38435.640625
138.480301	39655.351562
145.037292	99181.1875
145.049301	1796626.0
149.432907	40928.421875
163.059906	2026692.0
173.518295	54720.660156
188.164993	43317.039062
259.080902	170537.90625
271.081909	129916.898438
277.094391	52978.46875
289.092285	4219407.0
290.098999	51697.460938
307.065796	68423.8125
307.103607	295878.3125
325.113708	8561962.0
326.118103	56412.691406
342.140015	148080.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124338
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lactulose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124338
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124338
SCANS=6849
97.028297	19893.369141
106.833603	15821.900391
116.210197	15664.679688
127.038902	195085.296875
127.451897	22097.089844
132.6241	21005.349609
139.975693	21557.509766
145.0495	349793.1875
163.060104	485498.8125
173.517899	27041.369141
182.481201	22444.570312
185.767807	22105.080078
259.08139	36357.601562
261.471191	28542.689453
289.09201	829551.625
307.103394	84230.226562
325.11319	1753206.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124339
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sucrose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124339
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124339
SCANS=6850
53.038399	13113.410156
55.0177	110049.5
57.033298	103142.203125
59.048901	4835.950195
61.028198	44950.621094
61.240501	4031.169922
69.033203	370245.09375
71.012497	7882.919922
71.048798	16929.460938
73.024597	4604.75
73.028198	52340.808594
74.425598	3440.959961
75.044899	3556.530029
80.597099	3384.330078
81.033203	34785.328125
83.012604	8208.570312
85.028198	971696.3125
87.0439	8522.629883
91.038803	7310.390137
97.028198	342279.3125
99.0438	94175.859375
101.0168	4636.850098
101.023102	71068.132812
109.028198	52453.390625
113.269699	3749.320068
115.038696	33570.78125
123.043297	4433.589844
127.038803	785072.125
133.048904	7446.379883
145.049393	424461.6875
163.059998	38766.191406
180.086899	24048.089844
198.096497	6584.52002
200.612793	3841.26001
304.366913	3663.77002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124341
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sucrose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124341
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124341
SCANS=6851
53.038399	13008.700195
55.0177	119113.898438
57.033298	105025.296875
59.048901	4000.870117
61.028099	47195.089844
64.9095	3215.699951
69.033203	384219.1875
71.012604	5744.660156
71.048798	21418.359375
73.028099	59963.121094
75.939903	3268.080078
79.113503	3349.290039
81.033096	33776.648438
83.012299	7919.680176
85.028099	1014403.0
85.718597	3446.719971
87.043701	11273.929688
91.038902	7315.140137
93.615402	4194.160156
97.028099	349124.90625
99.043701	102046.898438
101.016602	4615.370117
101.023003	75849.671875
109.028198	59774.671875
115.038597	36475.96875
124.866402	3641.100098
127.038696	814267.375
133.0495	5388.109863
145.049194	414154.8125
163.059799	38679.570312
163.748596	3612.209961
180.086395	20374.859375
198.095703	5154.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124343
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sucrose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124343
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124343
SCANS=6852
53.038399	10990.200195
55.0177	104338.0
57.033298	89576.84375
57.396999	3778.72998
58.516998	4133.180176
61.028099	38549.378906
66.007401	3773.830078
69.033203	312839.3125
71.012604	6871.859863
71.048897	16203.509766
73.028099	48069.429688
81.033096	30889.349609
83.012497	7753.77002
85.028099	874198.8125
87.043999	8680.549805
91.038803	9157.849609
97.028099	290569.8125
99.037498	5747.850098
99.043701	81335.96875
101.016602	4301.759766
101.023003	52898.128906
109.028198	53661.078125
115.038597	31779.410156
116.461899	3732.090088
127.038696	698987.125
129.789993	4311.149902
133.049805	3744.649902
140.747696	3550.050049
141.476395	3529.340088
145.049194	365550.90625
163.059799	29958.789062
168.153595	3686.080078
180.086197	21087.480469
198.097107	8189.319824
281.80069	3957.659912
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124345
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sucrose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124345
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124345
SCANS=6853
53.0383	6544.0
55.017601	75785.820312
57.033298	71323.28125
61.028198	24739.490234
69.033096	245236.5
71.048798	14260.780273
73.028099	36119.980469
81.033203	25775.609375
83.012703	3747.639893
84.772697	4246.0
85.028099	687310.3125
87.043701	5177.72998
91.038696	4342.490234
97.028	239075.796875
99.043701	62734.929688
101.023003	45549.300781
109.028	43056.140625
115.038597	25540.640625
127.038696	521253.8125
145.049194	276699.3125
163.060104	25300.259766
180.086502	18747.849609
198.097504	5473.580078
309.33429	3485.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124346
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sucrose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124346
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124346
SCANS=6854
51.453602	3311.290039
53.038502	4764.100098
55.017601	45006.429688
56.370602	4146.370117
57.033298	37087.089844
61.028099	14852.889648
61.101002	3423.97998
69.033203	144792.09375
71.048897	8014.990234
71.188904	3735.699951
73.028198	20798.369141
81.033096	11411.259766
81.381104	3598.080078
85.028099	403777.40625
86.505203	4409.830078
91.038597	3533.449951
97.028099	140039.203125
99.043701	38141.019531
101.022797	22945.269531
104.349098	3660.72998
105.626297	4065.540039
109.028198	25837.119141
115.038597	13853.25
127.038696	316767.8125
145.049194	172430.09375
147.580093	3891.0
163.059998	16679.009766
180.085999	9003.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124348
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sucrose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124348
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124348
SCANS=6855
97.022697	2651.169922
97.028099	28863.259766
100.2677	2042.959961
110.092697	2568.379883
110.870598	2628.050049
127.029198	4404.720215
127.038803	79669.28125
145.037292	4407.899902
145.049301	88360.617188
163.059998	73927.890625
173.766205	3737.389893
180.086197	30525.039062
198.097198	44555.578125
202.0569	271.059998
254.175095	3720.030029
259.05249	6566.959961
259.081696	86097.101562
271.081512	5312.75
277.092499	15793.879883
288.322906	3169.830078
289.092285	181579.296875
307.103088	70812.96875
325.113586	687772.5
343.124298	199448.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124350
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Sucrose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124350
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124350
SCANS=6856
96.0504	2150.47998
96.108902	2376.47998
97.028198	6279.330078
101.297096	2071.179932
102.832397	2246.689941
108.7062	2718.719971
115.499298	2772.120117
127.038696	13279.599609
127.452202	3041.51001
145.049194	16984.699219
158.537704	3364.629883
163.060303	14427.099609
180.087204	6384.950195
185.367004	3154.550049
198.097702	7705.310059
239.911102	3474.280029
241.028397	3990.600098
259.081696	16501.230469
289.092285	38063.230469
307.104004	13708.30957
325.113892	142317.203125
335.359802	4913.5
343.12439	40519.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124352
PEPMASS=444.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124352
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124352
SCANS=6857
53.9888	3370.98999
54.193298	3202.01001
69.018303	3546.590088
75.847504	4058.850098
77.383698	4110.649902
78.662598	3137.439941
81.950401	3663.02002
91.104599	3621.219971
97.028	55997.160156
109.051102	4912.830078
110.034698	11704.330078
116.070297	3568.48999
116.990799	3559.050049
123.637604	3678.909912
128.045197	10073.129883
135.029907	24045.119141
152.056396	1031038.0
153.040497	54246.621094
177.724701	3635.379883
266.82901	4217.02002
318.135803	4060.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124353
PEPMASS=444.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124353
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124353
SCANS=6858
57.465199	3318.090088
69.033203	3981.820068
96.089996	3170.100098
97.027901	50939.660156
101.101097	3121.949951
107.932701	4166.580078
108.780998	4460.140137
110.034698	12415.700195
111.435699	4171.120117
128.045197	8360.410156
135.029694	27436.439453
152.056396	964575.8125
153.040298	52568.339844
157.919495	4040.540039
241.875397	4141.100098
309.594788	4580.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124355
PEPMASS=444.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124355
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124355
SCANS=6859
76.543098	3802.050049
78.564598	3214.0
91.403999	3487.23999
97.028	52891.488281
108.4189	3671.300049
109.0513	3287.969971
109.803703	3480.76001
110.034698	12067.549805
128.045197	11292.530273
131.930405	3546.27002
135.0298	24430.630859
139.010803	3362.72998
152.056503	1014285.0
153.040497	52055.03125
159.634094	3240.929932
174.8405	3537.23999
179.856705	3882.100098
217.386902	4349.779785
256.743713	4200.410156
258.62149	3819.699951
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124357
PEPMASS=444.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124357
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124357
SCANS=6860
54.068699	3383.399902
70.6978	3363.23999
97.028	55928.789062
102.5327	3682.22998
110.034599	15433.889648
128.044907	7465.5
135.030106	19426.470703
152.056396	1008880.0
153.040497	50490.761719
207.154099	3618.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124359
PEPMASS=444.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Guanosine diphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124359
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124359
SCANS=6861
69.033096	3938.76001
87.458	3598.0
88.337799	3521.709961
97.027802	55688.96875
108.391403	3391.919922
110.034302	15057.19043
128.044998	9399.179688
129.052094	3705.030029
135.029602	23932.679688
152.056198	984152.0
153.040298	57621.71875
230.0009	3700.429932
233.036896	3826.199951
304.675415	3912.600098
407.183899	3632.090088
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124361
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltotriose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124361
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124361
SCANS=6862
53.038502	22406.130859
55.0177	31719.199219
57.033401	67454.71875
61.028198	128453.601562
69.033203	224145.296875
71.048798	29621.320312
73.028198	51392.789062
76.542603	5233.299805
77.534897	5164.189941
81.033203	77042.65625
85.028198	2075231.0
87.0439	31798.320312
91.038696	107292.296875
97.028099	468968.0
97.034203	3865.560059
99.0373	7295.529785
99.0438	99792.25
101.023003	6822.410156
103.038803	14353.200195
109.028198	202664.90625
111.434799	3968.5
115.038696	18150.169922
126.415703	3955.76001
127.038803	644782.3125
145.049301	1067811.0
163.059906	277633.59375
169.349106	4994.439941
204.087006	5438.490234
271.080994	6827.0
289.09201	7601.970215
325.113007	81214.0625
361.179504	5010.22998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124363
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltotriose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124363
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124363
SCANS=6863
53.0383	32176.289062
55.017601	43555.980469
57.033298	75390.796875
61.0252	7589.259766
61.028099	130113.898438
69.033203	251686.0
71.048798	36879.921875
73.028099	52530.539062
81.033096	87198.179688
85.028099	2143475.0
87.043701	30178.740234
87.495003	6141.700195
91.038696	113341.398438
97.028099	487436.59375
99.043701	94628.367188
103.038803	15324.969727
109.020203	11897.519531
109.028198	203196.296875
115.038696	19270.669922
116.8908	6332.240234
127.038696	662265.625
145.049393	1108127.0
163.059998	314530.8125
204.086105	9845.759766
289.092804	17023.679688
293.300293	6244.569824
325.114197	76326.390625
420.050293	6242.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124364
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltotriose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124364
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124364
SCANS=6864
52.984798	4926.490234
53.0382	15725.549805
55.017601	18583.199219
57.033199	56434.789062
61.028099	109259.5
62.195999	5025.450195
69.033096	179852.59375
71.048798	21959.369141
73.028	51220.609375
76.947403	5241.149902
81.033096	64040.550781
85.028	1691119.0
85.247101	6448.450195
87.043701	37332.039062
91.032898	7308.899902
91.038498	98509.71875
97.028	384275.09375
99.043602	67105.242188
101.023102	8962.450195
101.315399	4946.459961
109.020103	7644.180176
109.028099	148239.703125
115.038399	15090.089844
127.038597	541211.875
145.049194	901869.8125
163.044098	11521.160156
163.059906	241062.796875
289.090393	11222.330078
325.113586	53708.578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124366
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltotriose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124366
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124366
SCANS=6865
53.0383	13249.94043
55.0177	12630.230469
57.033298	45687.71875
60.903702	5116.25
61.028198	69360.492188
65.152397	5849.399902
68.0084	4860.220215
69.033203	116734.398438
71.048798	15798.389648
73.028	27491.789062
76.092201	4774.350098
81.033203	43904.929688
85.028099	1029367.0
87.043701	20348.080078
91.038696	55332.511719
97.028099	247599.796875
99.043701	54512.589844
103.038498	6899.569824
109.028099	91638.882812
115.038597	9577.509766
127.038696	335329.8125
133.302994	5301.939941
145.049194	578909.1875
163.059906	142753.59375
289.092499	6374.0
325.113708	44022.808594
474.417999	6085.899902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124368
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltotriose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124368
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124368
SCANS=6866
53.038502	4698.75
55.017899	8856.830078
55.672401	3397.199951
57.033298	20266.849609
61.028198	39646.179688
67.210701	3636.209961
67.708702	3504.620117
69.029602	4314.080078
69.033203	69750.25
71.048897	10010.230469
73.028198	17301.460938
81.033302	27190.800781
85.028198	625565.3125
87.0439	13592.459961
91.038696	41211.019531
97.028099	147154.90625
99.0438	29394.890625
103.039299	3864.379883
109.028198	60179.011719
115.038696	9503.610352
117.342903	3624.01001
126.562798	3612.01001
127.038803	207508.296875
137.057495	3548.76001
145.049301	336476.09375
163.059998	88722.242188
178.6259	3392.669922
209.965607	4745.310059
271.720795	3646.310059
325.113403	22327.449219
370.432587	3970.48999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124369
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltotriose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124369
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124369
SCANS=6867
145.049393	50899.398438
155.669205	3528.719971
163.060104	95842.140625
169.642807	3138.600098
173.518906	5393.450195
181.070999	3485.399902
241.070007	5366.589844
253.071304	5199.319824
271.081299	32577.210938
281.796692	4082.649902
289.09201	91239.140625
307.10199	9731.410156
325.113312	2502105.0
326.115997	7913.939941
343.12381	76891.828125
367.123413	10651.099609
385.13501	12213.269531
487.166595	127303.101562
505.17691	15799.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124371
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltotriose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124371
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124371
SCANS=6868
142.961807	3943.699951
145.049805	24033.519531
163.060394	49887.039062
217.668396	3843.969971
257.544708	4495.209961
271.08139	21940.679688
289.09201	50378.03125
307.105713	7367.350098
325.11319	1722202.0
326.118988	9533.849609
343.12381	56963.488281
367.125305	4911.689941
385.13681	6646.149902
451.141907	7851.189941
469.154999	6569.709961
487.166412	1442054.0
488.167511	9177.160156
505.176788	383695.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124373
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltotriose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124373
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124373
SCANS=6869
145.049606	13751.05957
154.234802	3026.320068
163.060303	22275.720703
173.498795	7576.5
175.725693	3411.419922
218.812195	4280.470215
232.598495	3617.459961
271.081299	9687.639648
278.231415	3554.149902
289.092102	24520.939453
307.10379	3966.639893
315.763489	3587.580078
325.113312	841079.375
343.12381	24775.259766
367.121887	4909.890137
385.134613	8167.569824
412.978607	3783.330078
487.166504	660770.8125
505.177307	158315.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124374
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltotriose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124374
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124374
SCANS=6870
145.049805	33502.78125
163.060303	80666.398438
173.497696	4001.179932
185.457993	3121.370117
211.017593	3836.110107
271.080811	23894.009766
286.018005	3233.97998
289.092102	76331.453125
307.103699	7048.180176
317.395599	3748.870117
325.113312	2598153.0
326.117188	9410.549805
343.123901	65698.09375
367.123199	11872.799805
385.134308	18737.210938
451.146606	15403.469727
487.166504	1876017.0
488.171814	8023.660156
504.194702	4587.700195
505.177094	435627.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124376
PEPMASS=522.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Maltotriose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124376
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124376
SCANS=6871
145.049698	58110.28125
163.060501	95390.546875
193.691101	3292.75
224.428101	4114.290039
253.070999	3937.709961
271.081207	40565.558594
289.092102	95696.679688
307.103394	11741.599609
323.481689	5228.669922
323.52359	4093.300049
325.11319	3343988.0
326.117004	14211.780273
326.751495	4465.259766
343.12381	76225.507812
363.080292	3695.129883
367.12561	11772.910156
385.133911	19668.990234
420.623199	4933.419922
451.14621	10684.370117
487.16629	2306053.0
488.165802	9895.200195
496.379608	3988.689941
505.17691	529053.125
506.181213	6493.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124378
PEPMASS=110.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hypotaurine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)O)N
INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124378
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124378
SCANS=6872
62.989601	86626.851562
65.958	19610.380859
74.0056	66577.703125
79.404503	15192.05957
87.281403	17296.910156
92.016098	2201570.0
93.000298	21210.269531
110.026703	1980609.0
165.392197	18384.910156
187.140594	15689.889648
201.310593	16114.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124380
PEPMASS=110.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hypotaurine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)O)N
INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124380
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124380
SCANS=6873
62.989601	86889.398438
74.005699	92546.140625
92.016197	2527276.0
110.026802	2119194.0
173.517303	30836.25
191.885406	27741.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124382
PEPMASS=110.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hypotaurine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)O)N
INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124382
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124382
SCANS=6874
54.9198	50717.0
62.9897	63337.238281
74.0056	58622.789062
92.016098	2387492.0
94.155296	42636.421875
108.580597	48994.710938
110.026703	2001277.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124384
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucose 6-phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1
INCHIAUX=VFRROHXSMXFLSN-SLPGGIOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124384
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124384
SCANS=6875
53.001999	3425.149902
53.038399	14676.530273
54.383301	3367.949951
57.033401	4082.040039
62.495701	3834.800049
69.033302	25657.919922
79.951797	3318.780029
81.033203	27537.25
85.023697	3819.76001
85.028099	43844.261719
85.818199	3674.149902
98.983902	269043.6875
99.0438	13467.75
109.028198	39833.941406
110.761703	3659.679932
111.746101	3420.949951
127.028801	5599.799805
127.038803	109532.601562
130.123795	3441.620117
176.002808	3534.820068
179.835907	3954.0
207.0056	4962.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124385
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucose 6-phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1
INCHIAUX=VFRROHXSMXFLSN-SLPGGIOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124385
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124385
SCANS=6876
53.038399	18049.839844
57.033199	5659.700195
69.033203	29110.830078
71.048897	5208.160156
72.049896	3625.110107
81.033096	34782.851562
85.028099	44279.519531
91.436096	3437.040039
97.028198	4525.109863
98.983803	309462.40625
99.043602	19589.970703
102.520599	3936.72998
109.028099	53058.171875
127.038696	136764.703125
181.313705	3808.300049
207.005493	7678.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124387
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucose 6-phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1
INCHIAUX=VFRROHXSMXFLSN-SLPGGIOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124387
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124387
SCANS=6877
53.0331	3689.580078
53.038502	18265.550781
57.033298	4858.919922
63.851002	3523.209961
69.033302	29994.099609
71.048698	4365.899902
73.028297	4795.509766
81.033302	27322.179688
81.316101	3358.550049
85.028198	42763.050781
98.983902	299469.90625
99.043999	15703.780273
109.028198	53034.210938
127.038803	130490.5
127.048401	7515.990234
139.7659	3641.830078
140.632507	3194.98999
207.004807	8284.570312
270.401611	4070.409912
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124389
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucose 6-phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1
INCHIAUX=VFRROHXSMXFLSN-SLPGGIOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124389
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124389
SCANS=6878
53.038399	15764.540039
53.934299	3655.540039
57.033199	4565.580078
61.028099	5689.649902
69.033096	25278.609375
81.033203	22447.839844
85.028099	37503.488281
98.983803	279645.40625
99.0438	11032.330078
109.028099	46666.128906
127.038597	110169.796875
134.247406	3274.090088
136.779404	3307.340088
173.980301	3693.879883
207.005493	5321.02002
213.639008	3758.620117
217.833496	3322.219971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124391
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glucose 6-phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1
INCHIAUX=VFRROHXSMXFLSN-SLPGGIOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124391
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124391
SCANS=6879
50.901501	3390.97998
53.038399	8295.950195
57.276402	3341.280029
57.6311	3806.189941
69.033203	19554.929688
69.037003	4711.279785
81.033203	16555.199219
85.028198	25572.830078
98.983902	185627.5
99.0438	8255.400391
109.028297	31884.25
127.038803	69058.507812
220.197006	4057.899902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124393
PEPMASS=115.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dihydrouracil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CNC(=O)NC1=O
INCHI=InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
INCHIAUX=OIVLITBTBDPEFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124393
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124393
SCANS=6880
52.876499	3756.370117
55.0177	59016.839844
56.0131	5326.72998
61.039299	10830.379883
70.028603	7498.22998
72.044098	12284.080078
73.039299	26725.550781
75.257896	3990.110107
98.023399	7280.220215
115.049896	56993.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124394
PEPMASS=115.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Dihydrouracil - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CNC(=O)NC1=O
INCHI=InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
INCHIAUX=OIVLITBTBDPEFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124394
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124394
SCANS=6881
55.0177	63547.941406
56.012798	7935.049805
61.039799	6722.330078
68.4347	3382.72998
70.028503	12100.030273
72.044098	10726.450195
73.039299	26376.570312
76.899696	4586.890137
97.899101	3471.340088
98.0233	5454.129883
115.049896	46883.109375
155.622803	4132.149902
165.546906	3671.850098
173.639999	3818.360107
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124396
PEPMASS=213.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-ribose 5-phosphate dianion - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1
INCHIAUX=PPQRONHOSHZGFQ-LMVFSUKVSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124396
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124396
SCANS=6882
52.421501	3230.5
54.459099	3615.23999
56.410702	3741.97998
68.460503	3825.699951
69.033203	19375.009766
96.903603	4205.089844
97.028099	192889.59375
112.594299	3941.030029
117.768997	3470.199951
175.357498	3344.469971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124398
PEPMASS=213.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-ribose 5-phosphate dianion - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1
INCHIAUX=PPQRONHOSHZGFQ-LMVFSUKVSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124398
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124398
SCANS=6883
58.398998	4022.629883
65.089302	3803.570068
69.033302	21237.720703
88.719101	3745.139893
96.904198	3267.699951
97.028198	166882.703125
118.547501	3777.300049
124.708504	4085.629883
127.554298	3584.620117
185.688995	3668.340088
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124400
PEPMASS=213.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=D-ribose 5-phosphate dianion - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1
INCHIAUX=PPQRONHOSHZGFQ-LMVFSUKVSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124400
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124400
SCANS=6884
50.316601	3916.649902
69.033302	11300.360352
97.021599	6634.649902
97.028099	125647.5
109.933899	4051.620117
124.964897	3616.409912
143.490097	4004.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124401
PEPMASS=168.99
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phospho(enol)pyruvic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124401
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124401
SCANS=6885
64.978302	4056.98999
69.482101	4631.049805
79.527298	3261.060059
97.908401	3562.330078
98.983803	121456.5
112.3433	3492.830078
122.983902	42659.851562
124.112	5379.870117
131.314606	3927.679932
134.059601	13250.860352
150.978897	51597.859375
152.070496	16142.450195
183.479095	3775.379883
194.832901	3853.310059
204.940094	4173.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124403
PEPMASS=168.99
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phospho(enol)pyruvic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124403
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124403
SCANS=6886
51.555901	3837.699951
59.6022	3240.899902
64.9785	4681.75
98.983902	137094.09375
99.3116	3293.590088
122.983902	55543.21875
124.112099	7131.970215
134.059998	12428.280273
150.978897	74368.351562
151.833694	4236.819824
152.070404	12962.790039
157.448593	3321.080078
168.988907	6281.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124404
PEPMASS=168.99
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phospho(enol)pyruvic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124404
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124404
SCANS=6887
55.022301	3347.699951
98.983803	135865.703125
120.629097	3440.52002
122.984001	49987.859375
124.112099	3921.300049
125.106903	5504.669922
134.059906	12126.219727
150.978897	56550.421875
152.070404	14235.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124406
PEPMASS=168.99
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phospho(enol)pyruvic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124406
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124406
SCANS=6888
51.3899	3928.540039
51.7477	3312.439941
53.4123	3550.02002
63.433102	3919.23999
70.394096	3615.330078
74.603401	4107.149902
98.977303	7326.850098
98.984001	112731.101562
122.984001	45190.640625
134.059799	10466.910156
139.919495	3653.0
148.567307	4071.709961
150.979004	59218.808594
152.070099	10038.490234
158.482895	3510.719971
161.998398	3595.879883
168.990204	3252.060059
169.068695	3673.629883
169.170593	3554.060059
173.5	5895.930176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124408
PEPMASS=168.99
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phospho(enol)pyruvic Acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124408
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124408
SCANS=6889
64.9785	3419.23999
91.798698	3306.969971
98.983902	111400.296875
99.116402	4395.529785
111.794296	3824.73999
114.085999	4149.620117
122.983902	36476.910156
125.106903	5802.919922
134.060303	11591.740234
150.978897	43042.371094
152.070007	11182.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124410
PEPMASS=168.99
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Phospho(enol)pyruvic Acid - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124410
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124410
SCANS=6890
59.327599	3654.01001
64.059898	3405.659912
89.117897	4190.100098
89.155899	3364.439941
93.026901	3425.169922
105.267998	3093.52002
124.112	12028.870117
140.130997	4069.379883
150.979004	241359.59375
152.070404	19496.25
168.989594	10967.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124412
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Galactose 1-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124412
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124412
SCANS=6891
53.038502	7774.259766
54.639301	3809.820068
57.033298	17745.199219
61.028198	191993.796875
69.033203	18506.259766
73.028198	58581.738281
81.033501	8014.049805
85.028198	198899.296875
90.369102	3317.560059
91.038696	130744.796875
97.017197	4397.970215
97.021797	3810.26001
97.028198	97836.84375
98.983902	398653.90625
99.0438	11316.950195
101.0233	3614.199951
109.028397	10252.139648
115.039001	6494.870117
127.038902	41270.71875
145.049301	51233.378906
163.060104	12147.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124413
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Galactose 1-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124413
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124413
SCANS=6892
53.038399	4629.140137
57.033298	20599.800781
61.028099	208865.90625
69.033096	26815.289062
73.028099	74510.140625
81.033096	15175.790039
85.028099	215979.59375
91.038597	132014.09375
97.028	118654.703125
98.983803	454714.6875
99.043602	10262.290039
109.028099	7837.339844
115.039001	8573.419922
116.994598	4548.640137
127.038696	50642.96875
128.792694	3840.780029
140.011795	3908.850098
145.049194	44444.019531
163.059799	14738.209961
173.518799	5438.649902
179.154602	3993.629883
206.712997	3557.830078
221.509796	3868.48999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124415
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Galactose 1-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124415
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124415
SCANS=6893
57.033298	19064.019531
57.143398	5300.790039
61.028099	208316.296875
62.797699	4607.680176
69.033096	28837.359375
73.024498	4412.810059
73.028099	61223.730469
73.914001	4076.889893
77.740303	4499.410156
79.130203	5051.299805
79.618202	4474.939941
81.033302	12306.469727
85.028099	211665.203125
91.038597	157741.0
97.028	108488.203125
98.983803	416408.3125
99.043999	6820.5
109.028297	7815.330078
115.038902	7151.950195
116.994102	5590.359863
127.038597	47301.460938
145.049194	51054.871094
163.059906	17266.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124417
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Galactose 1-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124417
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124417
SCANS=6894
57.033298	14030.089844
61.028198	157227.703125
64.132896	3997.310059
69.033302	21695.269531
73.028099	48618.550781
81.033302	8525.879883
84.477097	4481.640137
85.028099	178782.203125
91.038597	119565.203125
97.028099	83568.96875
98.983902	382009.5
99.0438	11619.150391
111.336098	5401.0
115.039001	5577.629883
116.994797	6882.390137
123.654602	4277.5
127.038696	43720.019531
145.049301	33326.058594
160.794907	3932.939941
163.060104	7254.879883
171.240799	4351.870117
173.498596	8980.219727
219.278793	4789.310059
221.772293	4342.060059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124418
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Galactose 1-phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124418
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124418
SCANS=6895
57.033199	8434.139648
59.391399	3861.22998
59.915501	3900.969971
60.115002	4221.100098
61.028099	108071.101562
61.1409	4139.870117
69.032997	12280.55957
73.028099	37040.179688
81.033699	5163.410156
85.022903	7526.220215
85.028099	119218.601562
91.038696	75889.539062
97.021797	3877.060059
97.028099	68794.789062
98.983803	244189.5
99.043602	7951.310059
127.038803	26752.630859
145.049301	32378.890625
163.059692	4983.549805
173.498306	8704.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124420
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Galactose 1-phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124420
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124420
SCANS=6896
75.623901	3242.590088
85.028099	58480.96875
91.038597	23181.669922
93.455704	4046.439941
95.032097	3654.570068
97.022598	4776.799805
97.028099	59823.910156
97.484703	3382.879883
98.983902	164011.0
103.038696	9099.230469
103.192902	3852.939941
115.038696	4975.490234
127.038803	93524.828125
127.666	3636.129883
145.049301	157607.5
148.360107	3669.969971
163.059998	164013.0
164.059296	3748.090088
173.498505	4248.089844
183.005096	17444.25
189.016998	6118.419922
195.004395	5532.700195
225.0159	189420.0
243.026596	61299.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124421
PEPMASS=261.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Galactose 1-phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124421
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124421
SCANS=6897
85.028099	51377.460938
85.033798	7163.790039
91.038803	15891.070312
95.982101	4694.379883
97.028	42676.75
98.977303	7767.509766
98.983902	125869.5
103.038696	5893.060059
126.053101	4587.850098
127.028603	6637.25
127.038803	76982.84375
145.049301	134710.40625
163.059906	148405.59375
183.0056	12752.959961
225.016006	194913.5
243.026703	40991.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124423
PEPMASS=360.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melibiose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
INCHIAUX=DLRVVLDZNNYCBX-ZZFZYMBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124423
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124423
SCANS=6898
53.0383	9008.44043
55.017502	12118.240234
57.033199	52565.988281
61.028099	486175.1875
69.033096	113070.203125
71.048897	15556.040039
73.028	191306.59375
81.033096	44876.160156
85.028099	1097833.0
87.0438	12784.839844
91.038597	443891.59375
96.044296	25998.970703
97.028	377786.5
99.043701	57435.578125
103.038597	31821.640625
104.1213	7376.700195
109.028297	51525.660156
115.038696	32502.150391
127.038696	302818.1875
144.066299	9010.110352
145.049301	438875.40625
163.059998	315231.90625
178.962997	10014.459961
180.086899	8871.370117
356.204407	8892.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124425
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melibiose - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
INCHIAUX=DLRVVLDZNNYCBX-ZZFZYMBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124425
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124425
SCANS=6899
53.0383	10057.410156
55.017899	12201.509766
57.033199	48742.78125
61.028099	382548.6875
68.6492	11653.549805
69.0298	8235.360352
69.033096	89079.75
71.048698	10376.69043
73.028	132857.09375
81.033096	32328.119141
85.028	777555.125
87.0438	14215.990234
91.038498	340519.8125
96.044098	11958.599609
96.4142	9526.389648
97.028	277653.59375
99.043503	38460.621094
103.038498	22786.460938
109.028	42169.628906
115.038399	21403.759766
117.053802	9038.240234
127.038597	231290.5
145.048996	343496.0
163.059692	228126.90625
180.086304	16310.120117
198.097397	8311.719727
208.270798	8944.419922
216.425507	7696.029785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124427
PEPMASS=360.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Melibiose - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
INCHIAUX=DLRVVLDZNNYCBX-ZZFZYMBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124427
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124427
SCANS=6900
97.028198	13432.929688
103.039001	4211.390137
120.198196	4496.740234
120.725998	3761.530029
127.038803	40012.941406
127.484901	4383.319824
135.820801	4709.399902
145.049301	113280.398438
163.059998	541358.875
165.240906	4653.870117
168.208206	4623.850098
169.579895	5477.680176
198.097504	5748.430176
202.059296	298.899994
241.069305	9802.219727
241.376495	5827.410156
271.081696	40288.390625
289.092285	56380.179688
307.1026	51280.941406
325.1138	1667942.0
326.117706	6775.290039
342.139496	10973.80957
343.12439	125957.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124428
PEPMASS=203.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Spermine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNCCCN)CNCCCN
INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124428
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124428
SCANS=6901
58.317299	176199.0
72.080597	384534.3125
84.080803	583917.5
112.111801	15858670.0
126.908798	197107.90625
127.6642	232881.203125
129.138397	135764000.0
133.387695	202789.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124430
PEPMASS=203.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Spermine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNCCCN)CNCCCN
INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124430
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124430
SCANS=6902
61.630501	188405.09375
72.080597	290310.09375
112.111801	13110110.0
114.492798	192678.796875
116.409401	218511.296875
119.433403	190636.5
121.545601	165837.703125
129.138397	112719400.0
147.795303	209030.09375
151.673798	188100.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124432
PEPMASS=203.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Spermine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNCCCN)CNCCCN
INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124432
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124432
SCANS=6903
72.080299	334175.3125
84.080299	278748.6875
112.111702	12086120.0
112.769203	153491.40625
128.730103	199662.203125
129.138397	100407000.0
139.661301	166825.703125
152.8936	173738.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124434
PEPMASS=203.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Spermine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNCCCN)CNCCCN
INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124434
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124434
SCANS=6904
50.588799	239456.796875
84.080704	328157.09375
112.1119	11610220.0
125.669899	222566.90625
128.812805	231488.203125
129.138504	105059800.0
152.9021	233421.90625
204.877106	244237.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124436
PEPMASS=203.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Spermine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNCCCN)CNCCCN
INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124436
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124436
SCANS=6905
50.816898	164490.703125
54.976501	152947.90625
67.831299	194597.5
70.5037	173195.09375
79.940102	173191.40625
81.110603	165143.703125
84.080597	297151.1875
112.111702	11245790.0
129.138306	95699696.0
129.342499	186693.796875
163.388397	156540.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124438
PEPMASS=370.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lansoprazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(ccnc1CS(=O)c2[nH]c3ccccc3n2)OCC(F)(F)F
INCHI=InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
INCHIAUX=MJIHNNLFOKEZEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124438
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124438
SCANS=6906
65.038498	51928.25
74.1968	23444.089844
79.0541	104972.101562
80.049301	33473.871094
81.057198	36213.769531
86.957603	24169.460938
92.049202	124351.296875
94.065399	35947.429688
95.547897	23645.619141
96.003098	27145.599609
106.065102	597165.625
107.0728	5173261.0
108.080597	357660.3125
109.0522	135073.796875
118.065002	54417.980469
119.060204	16581920.0
120.063599	38505.539062
121.052299	79925.117188
121.171898	24437.470703
122.0056	145187.703125
122.059898	544955.6875
123.013496	73464.601562
124.075996	28568.080078
134.005707	63437.710938
135.055603	25879.230469
135.067505	43265.78125
135.644806	25135.910156
136.0755	10218500.0
137.063293	143900.0
137.078598	48388.929688
143.865707	21170.900391
149.016693	474661.3125
151.008499	1597208.0
151.031494	70283.53125
152.016296	571561.0
165.058105	45019.050781
170.040497	33366.261719
185.064499	191487.296875
188.221695	23664.529297
190.046997	261991.40625
204.062897	1597845.0
205.070694	2266684.0
208.058105	136992.40625
210.018799	25602.519531
220.033493	31720.169922
220.0578	747349.875
222.073395	238137.59375
234.019196	3123433.0
235.026993	732141.375
252.029907	5360168.0
253.0327	39412.160156
376.204895	23292.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124439
PEPMASS=370.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Lansoprazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(ccnc1CS(=O)c2[nH]c3ccccc3n2)OCC(F)(F)F
INCHI=InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
INCHIAUX=MJIHNNLFOKEZEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124439
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124439
SCANS=6907
50.1618	14903.620117
58.574501	11411.900391
62.5144	11186.480469
74.780899	10720.099609
88.559196	13162.780273
103.224297	12714.110352
106.065002	72246.328125
106.927696	15709.269531
107.0728	686253.375
108.080399	38299.679688
109.0522	19019.560547
118.889801	32873.960938
119.060204	2424355.0
119.235703	27701.699219
122.005997	15926.070312
122.059799	60804.699219
134.005798	18856.640625
134.070206	17405.189453
135.867798	16724.839844
136.075607	1482675.0
136.2892	21031.130859
149.016693	57384.140625
151.008499	249451.796875
152.016296	82510.09375
152.028503	18272.939453
162.066498	46973.128906
185.064407	41046.890625
190.047394	44318.980469
202.729095	11630.75
204.063095	276990.6875
205.070908	360514.8125
208.058701	22820.349609
220.058105	138495.703125
222.074005	45223.070312
234.019394	549871.125
235.027206	137159.09375
252.030197	852717.875
266.114899	15213.969727
312.589691	13989.379883
354.126312	18464.890625
370.154297	43792.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124441
PEPMASS=102.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACPC - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC1(C(=O)O)N
INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124441
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124441
SCANS=6908
55.990799	7720.279785
55.994099	28668.470703
55.9977	3626.01001
56.049301	1665993.0
56.102402	8007.540039
56.106499	23696.089844
58.064899	30300.259766
60.0807	8074.47998
74.096199	18478.300781
85.376503	3388.629883
91.066101	3913.820068
102.054703	31708.919922
102.127502	108501.203125
128.366196	4112.859863
152.959793	3339.409912
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124442
PEPMASS=102.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACPC - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC1(C(=O)O)N
INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124442
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124442
SCANS=6909
55.992199	6322.700195
56.049301	1801241.0
56.102402	4184.890137
57.033401	3930.610107
58.064999	24657.199219
60.080601	14860.950195
74.096199	16891.919922
102.054802	30449.390625
102.127502	93175.453125
173.496704	6649.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124444
PEPMASS=102.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACPC - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC1(C(=O)O)N
INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124444
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124444
SCANS=6910
55.821701	3475.449951
55.994499	35793.601562
56.049301	1450044.0
56.1026	13174.980469
56.105999	26566.669922
58.064999	20496.089844
60.080601	14016.259766
74.0961	12552.0
91.013603	3947.929932
95.444603	4154.490234
102.054703	24313.900391
102.127502	85081.546875
102.134399	6025.299805
106.591202	3855.870117
119.816399	3513.02002
173.498505	7283.109863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124446
PEPMASS=102.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACPC - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC1(C(=O)O)N
INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124446
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124446
SCANS=6911
53.013199	4612.319824
54.938599	3429.330078
55.9949	58759.570312
56.049301	1888590.0
56.1021	11600.469727
56.105499	53642.910156
58.064899	22520.640625
60.0807	13264.790039
72.080597	4114.069824
74.096199	16109.990234
78.805901	3398.310059
102.054703	27568.269531
102.127502	96723.09375
125.262299	3420.459961
173.498306	4765.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124447
PEPMASS=102.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=ACPC - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1CC1(C(=O)O)N
INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124447
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124447
SCANS=6912
56.049301	1689006.0
56.108601	3679.879883
58.0648	28856.480469
60.080502	15521.299805
72.080597	4639.02002
74.0961	17742.269531
83.109596	3381.219971
89.355698	3176.189941
89.923599	4303.859863
102.054703	29154.890625
102.127502	107859.5
114.964897	4110.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124449
PEPMASS=173.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glyceryl phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124449
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124449
SCANS=6913
57.033501	4271.779785
80.084999	4133.009766
97.286598	4164.209961
98.983902	519336.0
100.111397	4713.22998
102.458	3716.439941
137.065598	4053.47998
143.988007	3585.939941
179.097794	4302.819824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124451
PEPMASS=173.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glyceryl phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124451
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124451
SCANS=6914
57.033298	3834.060059
84.435799	3653.52002
86.096001	3595.120117
92.915398	3905.860107
98.983902	425864.90625
103.208397	4274.810059
104.7043	3714.23999
116.994202	3588.110107
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124453
PEPMASS=173.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glyceryl phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124453
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124453
SCANS=6915
56.974602	3443.899902
62.500198	3715.840088
86.096001	5852.890137
98.983803	309227.8125
100.1119	5642.390137
120.5877	3560.23999
150.160004	3470.919922
173.827805	3943.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124454
PEPMASS=173.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glyceryl phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124454
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124454
SCANS=6916
57.084702	3625.389893
86.096603	4269.549805
97.713997	3591.949951
98.983902	235295.296875
123.663597	3871.98999
172.893997	3788.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124456
PEPMASS=173.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glyceryl phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124456
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124456
SCANS=6917
56.008701	3666.560059
56.4981	3369.620117
69.848801	3608.51001
73.261597	3877.02002
86.0961	4722.870117
86.116898	4343.859863
98.983902	211110.703125
100.112198	5019.160156
126.718102	3686.699951
130.093704	3173.939941
130.146393	3420.669922
173.854095	4306.649902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124458
PEPMASS=483.992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine 5'-triphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124458
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124458
SCANS=6918
61.441601	3204.159912
62.820801	3870.909912
66.904503	3415.659912
72.709503	3132.330078
88.413597	3495.959961
95.024101	6519.439941
97.028	28813.449219
101.187302	3410.149902
112.050201	305958.6875
117.1651	3798.699951
136.785507	3391.080078
413.315308	5647.319824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124459
PEPMASS=483.992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine 5'-triphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124459
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124459
SCANS=6919
61.569698	3878.97998
95.023697	6483.959961
97.028099	23278.869141
112.050301	331497.6875
122.400497	3973.830078
137.709198	3694.679932
157.379898	3702.040039
173.498398	4649.959961
208.072006	6192.240234
413.294403	5161.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124461
PEPMASS=483.992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine 5'-triphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124461
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124461
SCANS=6920
51.2495	3712.909912
82.009697	3703.72998
95.023598	4201.0
97.028099	26706.939453
112.050201	312753.90625
173.514694	4833.839844
208.069901	5194.959961
225.209305	4275.879883
361.086395	3641.060059
374.235504	3848.649902
413.290985	5177.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124463
PEPMASS=483.992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine 5'-triphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124463
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124463
SCANS=6921
57.3606	3168.080078
65.956802	3682.350098
67.093399	3267.350098
78.645699	3886.219971
78.766899	3267.52002
94.657204	3440.199951
95.023804	9346.429688
97.028099	22825.619141
112.050201	285363.1875
150.628693	3743.899902
157.971298	3558.570068
230.062302	3615.580078
330.97229	4190.279785
413.271393	3869.600098
413.334595	6161.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124465
PEPMASS=483.992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Cytidine 5'-triphosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124465
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124465
SCANS=6922
95.023399	4332.569824
96.362503	3483.780029
97.028	21656.630859
103.541702	3579.139893
112.050301	293168.09375
324.769409	3561.080078
355.562103	3639.870117
370.495514	3612.810059
390.54541	4600.950195
404.977905	3540.280029
413.319702	5430.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124467
PEPMASS=140.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=6-Hydroxyniacin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ncc1C(=O)O)O
INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124467
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124467
SCANS=6923
51.0205	5154.990234
51.0228	79889.773438
52.018002	8428.419922
56.0495	8535.280273
66.0336	11520.269531
67.017601	10010.509766
78.0336	113425.203125
80.012802	6174.290039
94.028702	6379.149902
95.012398	17767.390625
95.036201	4781.649902
96.043999	31246.300781
109.336899	3494.120117
109.759003	3694.040039
112.039001	83319.6875
140.033905	1001125.0
140.126205	9994.299805
142.090393	3931.01001
173.516006	5138.359863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124468
PEPMASS=140.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=6-Hydroxyniacin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ncc1C(=O)O)O
INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124468
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124468
SCANS=6924
51.022701	87265.296875
52.017899	4773.930176
56.049301	13970.0
66.033501	14277.129883
67.017502	11987.200195
76.017998	3199.280029
78.033501	115697.796875
80.012703	6852.149902
84.043999	3542.179932
94.028198	9804.30957
95.012398	20575.759766
95.036003	5447.669922
96.0439	28505.029297
112.038902	84595.6875
122.312698	3685.149902
135.831207	3758.350098
140.033798	875254.125
140.1259	8562.660156
140.610306	3492.48999
158.121994	3798.350098
173.497696	4764.359863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124470
PEPMASS=140.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=6-Hydroxyniacin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ncc1C(=O)O)O
INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124470
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124470
SCANS=6925
51.0228	64256.300781
51.025101	4792.790039
52.018002	5813.970215
56.049301	11506.120117
66.033699	10899.889648
66.151299	3730.639893
67.017403	4484.080078
73.037498	3915.129883
75.642601	3548.26001
78.0336	93686.523438
78.0383	5383.709961
80.012703	7155.689941
95.012497	13158.360352
96.044098	19983.460938
112.039101	64692.691406
140.033997	693941.625
140.125793	8917.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124472
PEPMASS=140.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=6-Hydroxyniacin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ncc1C(=O)O)O
INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124472
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124472
SCANS=6926
51.0228	40700.941406
54.5005	4018.360107
56.0495	7741.919922
66.033401	7383.709961
67.017601	4591.97998
67.157402	3386.879883
78.033501	68289.570312
95.0121	11146.980469
95.0187	3818.290039
96.044098	21299.890625
112.038902	46487.140625
121.958	3324.449951
140.033905	542316.6875
140.126495	5524.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124474
PEPMASS=140.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=6-Hydroxyniacin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ncc1C(=O)O)O
INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124474
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124474
SCANS=6927
51.0228	33435.851562
59.999699	3401.929932
61.975601	3383.389893
67.017601	4054.51001
75.753899	3915.459961
78.033501	40940.820312
87.034599	3163.959961
91.692101	4516.830078
96.044098	7553.259766
112.0392	24022.519531
120.031998	3362.620117
140.033997	253679.59375
140.126007	8840.379883
155.355103	3431.840088
173.518097	5057.700195
182.980698	4165.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124476
PEPMASS=170.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=furoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124476
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124476
SCANS=6928
58.028599	19930.230469
60.044201	31204.509766
68.932602	6316.120117
81.041702	6322.350098
88.039101	11169.679688
105.995399	874764.375
124.005997	2195530.0
150.551407	6020.709961
157.295593	5451.490234
159.276199	6145.029785
170.011505	112824.703125
199.421494	6316.850098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124477
PEPMASS=170.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=furoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124477
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124477
SCANS=6929
58.0285	17042.730469
60.044201	16810.279297
63.381699	9551.94043
74.782898	11305.919922
88.038696	10459.339844
89.756798	9321.299805
105.995499	760120.875
124.005997	1902536.0
124.6922	12371.5
136.925003	10497.620117
163.815094	9332.05957
170.011398	97214.226562
173.498199	18918.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124479
PEPMASS=170.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=furoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124479
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124479
SCANS=6930
53.8479	10405.120117
58.028599	14099.790039
60.044201	12868.219727
82.8386	11819.830078
105.995499	692378.125
106.141899	11267.070312
123.8256	27520.25
124.006104	1829540.0
124.191704	22813.359375
128.249802	11893.400391
148.052704	11682.740234
170.011795	98746.6875
181.956604	12131.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124480
PEPMASS=170.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=furoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124480
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124480
SCANS=6931
54.584301	9304.669922
60.044201	13187.629883
82.473503	8373.19043
88.038498	9634.490234
105.995399	524122.6875
114.083801	8650.370117
124.005898	1260615.0
170.011505	55269.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124481
PEPMASS=170.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=furoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124481
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124481
SCANS=6932
71.481598	5037.290039
105.995499	214930.296875
123.824799	6431.560059
124.006104	534454.8125
170.011902	25483.169922
173.498306	10662.679688
205.032593	5259.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124483
PEPMASS=170.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=furoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124483
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124483
SCANS=6933
59.133099	3384.870117
67.2052	3712.800049
78.321098	3286.360107
83.937897	3254.530029
102.1436	3545.969971
104.357399	3133.709961
105.995399	15564.730469
123.8274	38017.421875
123.8545	4234.529785
124.005997	2207602.0
124.179901	8177.609863
124.191002	31243.960938
151.353104	4168.540039
152.000793	5635.100098
163.208298	4190.240234
164.535294	4091.860107
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124485
PEPMASS=170.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=furoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124485
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124485
SCANS=6934
80.3041	4382.620117
87.4617	4183.629883
89.144402	4812.620117
105.995399	12971.820312
123.816101	10410.070312
123.827599	79213.976562
124.005997	3613286.0
124.179298	17238.050781
124.190903	69295.8125
152.001297	13617.639648
165.032593	5303.669922
195.509293	4499.609863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124486
PEPMASS=170.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=furoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124486
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124486
SCANS=6935
58.7845	9489.320312
68.216904	9381.450195
75.074203	12802.610352
76.578102	10005.950195
123.827797	28926.859375
124.006104	1662046.0
124.111298	10271.009766
124.190201	26947.169922
192.933197	9926.950195
202.094803	290.440002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124488
PEPMASS=170.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=furoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124488
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124488
SCANS=6936
51.114601	4844.220215
60.000599	4683.25
60.615799	4793.279785
95.392097	4628.009766
97.928398	5868.220215
121.7845	5336.209961
123.827599	7269.870117
124.005997	314831.1875
124.188797	6080.350098
135.498093	4532.109863
139.317093	4949.569824
158.373901	6023.660156
180.035507	4898.040039
202.057999	178.539993
202.099503	225.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124490
PEPMASS=611.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hesperidin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124490
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124490
SCANS=6937
57.033501	214066.703125
69.033401	114971.703125
69.698303	27008.75
71.049004	1468660.0
73.028297	35549.679688
75.043999	65129.761719
85.028297	1670355.0
87.043999	35578.019531
88.832703	28428.320312
111.007599	32767.310547
111.044403	45025.730469
112.021896	32474.300781
129.054398	560531.8125
137.059692	45376.480469
145.028793	29675.429688
147.065201	70199.546875
149.059998	44004.738281
151.038193	45085.480469
151.075104	90876.953125
153.018204	1445302.0
154.956802	29998.160156
156.936707	30837.970703
163.038895	103078.203125
171.028595	354423.09375
173.518097	97116.703125
177.017395	30747.230469
177.054398	961953.3125
179.033493	217988.203125
195.028702	252736.5
195.495697	29169.310547
203.032806	34556.328125
219.028503	75313.382812
245.0439	42325.359375
263.056396	79623.15625
303.085907	905106.375
342.8862	31826.519531
345.097412	34126.898438
410.614807	32946.621094
413.957886	36024.558594
520.205078	30864.179688
577.513977	30319.439453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124492
PEPMASS=611.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hesperidin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124492
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124492
SCANS=6938
57.033199	249702.796875
69.033096	91150.296875
71.048798	1247575.0
75.0438	49909.050781
85.028099	1392289.0
89.038101	38218.949219
111.9991	43448.199219
129.054199	413125.3125
135.044006	65104.570312
137.059998	86077.882812
145.027802	70090.3125
149.059097	53968.699219
151.075806	77472.171875
153.018005	1401997.0
163.039093	127726.101562
171.028702	320465.40625
177.054398	849258.375
179.034103	184341.5
189.697403	45572.101562
195.0289	222053.796875
219.028198	74431.789062
245.042404	46689.320312
263.055389	74319.34375
303.086609	772684.3125
407.316193	40903.558594
413.924286	57699.199219
416.830292	43723.410156
431.9021	50466.121094
524.150879	46483.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124494
PEPMASS=611.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hesperidin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124494
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124494
SCANS=6939
52.028	23845.429688
52.7999	24587.349609
57.033501	182426.796875
61.4907	33127.128906
67.017799	58960.921875
69.033501	87757.5
71.049103	1337037.0
75.044296	55004.589844
83.049301	44527.921875
84.4058	26263.380859
85.028397	1518762.0
87.043999	43925.058594
97.028297	31065.839844
99.0439	33104.660156
110.073799	24931.490234
111.0439	51011.101562
117.033798	38152.53125
125.483902	33705.839844
129.054794	404357.8125
135.044006	75527.039062
137.059601	66694.640625
145.028198	59713.828125
147.064606	35757.25
149.059998	60009.769531
151.038895	37464.691406
151.075302	80775.59375
153.018402	1402006.0
163.0392	127732.0
165.018204	65188.648438
171.029007	376109.8125
177.054703	1001003.0
179.034103	157551.59375
191.033203	37386.339844
195.0289	240587.0
219.030396	52023.730469
245.046005	30446.099609
264.737488	29914.689453
281.065613	39937.269531
290.192688	27261.339844
303.086609	698606.0
346.701111	29881.199219
387.177094	30551.169922
461.376709	36760.421875
573.783081	29215.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124495
PEPMASS=611.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hesperidin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124495
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124495
SCANS=6940
50.5242	40109.128906
55.658501	47449.328125
57.033401	190928.796875
69.033302	91595.21875
71.048897	1249676.0
72.530602	46014.359375
78.989403	43779.25
83.048798	47691.058594
85.028198	1313421.0
87.0438	62513.429688
97.759003	40910.019531
99.746597	47561.429688
116.487701	43858.300781
120.271103	42618.558594
129.054596	384097.8125
135.043793	55754.230469
137.059494	44478.910156
145.028198	83933.203125
149.059906	95015.476562
150.076508	41997.441406
151.074905	65360.570312
153.018204	1232180.0
163.038696	104643.296875
171.028595	339197.0
177.054596	964196.8125
179.033707	184948.703125
195.028595	204806.5
219.027802	75796.398438
245.045105	59426.109375
263.055786	78695.742188
298.186707	50055.300781
303.086914	778798.8125
413.879608	55345.699219
462.167389	45505.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124497
PEPMASS=611.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hesperidin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124497
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124497
SCANS=6941
55.053902	34193.460938
57.033199	234763.5
66.973297	28998.5
67.017601	49263.800781
69.033096	112519.398438
71.048798	1369705.0
75.0439	46398.460938
83.048897	60691.46875
85.028099	1617207.0
91.795601	27236.470703
99.044502	28158.5
111.044296	53685.789062
125.059898	30719.509766
129.054306	487854.40625
135.043701	87220.679688
137.059601	59716.949219
145.029099	43612.710938
147.064804	65541.703125
149.058594	52479.558594
151.038803	44878.910156
151.074905	79001.59375
153.018005	1472091.0
163.038696	79537.3125
165.018494	41299.890625
171.028702	322134.6875
174.710098	38554.578125
177.054398	1039273.0
179.033707	200643.90625
187.012299	33004.621094
195.028595	247592.59375
219.029907	73692.71875
245.044998	57547.039062
263.055389	80022.25
303.086609	809105.3125
414.02951	35917.800781
515.735718	34518.808594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124499
PEPMASS=611.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hesperidin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124499
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124499
SCANS=6942
165.708694	13833.900391
177.054596	25788.630859
179.033401	19078.380859
195.029694	40075.570312
263.056885	25920.439453
281.066101	109164.203125
285.076385	17636.330078
303.0867	2030145.0
304.087189	18977.359375
327.085297	27207.630859
345.097198	450283.40625
369.09729	180813.703125
395.114685	26584.029297
408.996307	19291.650391
409.063385	31935.740234
411.108093	29986.75
413.12381	546734.1875
429.118195	50973.550781
431.134399	1088202.0
447.129791	521650.40625
447.901611	21553.300781
449.145203	3725714.0
450.149811	48035.898438
459.131012	28213.759766
465.139893	1094272.0
473.144012	66268.0625
489.140289	170721.5
491.155701	78782.320312
539.155212	36854.539062
557.16687	176155.59375
575.177429	243955.0
593.187683	139099.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124501
PEPMASS=611.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hesperidin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124501
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124501
SCANS=6943
173.519302	40207.75
179.033707	18217.890625
195.0289	41487.238281
244.707108	21476.109375
263.055389	30107.429688
281.065796	145191.203125
302.398987	20710.519531
303.086609	2362333.0
308.930786	17937.279297
309.120911	25230.179688
327.086395	43138.039062
345.097198	551295.375
356.906586	18404.939453
369.096497	226880.40625
395.112213	21914.810547
408.990204	20044.199219
409.052887	33197.460938
411.109589	34174.449219
413.123596	641193.8125
429.117493	51072.460938
431.134094	1256708.0
434.235901	25468.599609
439.248688	20887.580078
447.129608	725925.125
447.90509	36453.289062
449.144897	4430149.0
450.147003	59498.488281
465.139587	1226212.0
473.145996	84873.65625
489.139587	198812.296875
491.156311	103827.203125
507.152893	28527.039062
539.156921	38765.25
557.166016	232635.796875
575.077271	32828.800781
575.176819	281392.3125
593.187195	180950.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124503
PEPMASS=611.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hesperidin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124503
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124503
SCANS=6944
173.495605	35146.660156
195.028702	31387.199219
222.808899	24264.080078
233.852997	23525.550781
260.882111	26550.839844
263.057007	37635.0
281.066193	101061.398438
302.404297	31896.009766
303.086792	2429417.0
327.086609	45544.300781
345.097198	546551.8125
369.097198	202841.90625
395.218201	29043.679688
397.906006	32382.660156
409.003693	37714.140625
409.065613	50513.058594
411.111115	58819.761719
413.12381	678930.875
429.118103	49437.289062
431.134186	1335078.0
447.129791	659136.8125
449.145111	4430616.0
450.148987	43156.199219
459.133392	29800.820312
465.139709	1212037.0
473.145111	67311.546875
489.140411	268309.09375
491.152313	95691.882812
539.156311	36772.0
557.167175	154906.90625
575.177124	321470.09375
593.188171	182318.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124504
PEPMASS=611.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hesperidin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124504
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124504
SCANS=6945
194.940796	23628.900391
195.029205	51350.429688
263.056702	33139.390625
281.06601	116967.703125
303.086609	2331783.0
327.089508	32008.640625
345.096985	485513.0
369.09729	213720.90625
369.849304	27617.439453
370.505615	26912.169922
395.115814	28700.419922
408.993408	29727.5
409.053894	40899.589844
411.108307	31919.929688
413.123596	619133.3125
429.115295	60027.609375
431.134003	1250245.0
447.129211	574298.8125
449.144592	4258286.0
450.148193	48222.269531
455.139587	31836.710938
459.13031	36516.089844
465.139313	1293968.0
473.144897	77852.109375
489.138885	253688.296875
491.154602	105015.0
539.153625	31571.0
557.165222	224909.796875
575.176392	267674.8125
593.187195	184437.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124506
PEPMASS=611.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Hesperidin - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124506
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124506
SCANS=6946
177.054504	37518.761719
195.029602	53871.96875
281.065796	129822.898438
303.086609	2438712.0
304.089203	28310.960938
315.087006	22887.550781
324.204987	22512.619141
327.084198	25259.279297
345.097198	560566.5
369.097595	208708.40625
387.188599	22614.279297
395.115509	24705.869141
409.057587	22638.189453
409.119385	33603.300781
411.10849	36489.859375
413.123505	751654.125
429.119385	62165.648438
431.134308	1149944.0
447.129303	645221.125
449.144897	4323648.0
450.150513	74458.398438
459.122406	27236.859375
465.139404	1344156.0
473.141815	77348.453125
489.140015	241392.796875
491.155487	113996.601562
539.153076	35697.808594
557.16687	182501.796875
575.177429	290590.90625
593.187317	167765.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124508
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Aminoisobutanoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN)C(=O)O
INCHI=InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIAUX=QCHPKSFMDHPSNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124508
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124508
SCANS=6947
58.064899	100887.5
68.049202	500897.59375
69.033203	5034305.0
80.977699	39957.929688
84.736702	46340.761719
86.0597	3067788.0
87.0438	11990300.0
88.388199	41119.449219
104.070297	546657.0
105.277	44646.449219
105.4189	38137.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124510
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Aminoisobutanoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN)C(=O)O
INCHI=InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIAUX=QCHPKSFMDHPSNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124510
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124510
SCANS=6948
68.049202	507106.0
68.957901	73183.328125
69.033203	5360338.0
69.110603	101871.898438
80.0494	52887.820312
86.0597	3133155.0
86.168098	63686.480469
86.9319	48487.089844
86.937698	189203.296875
87.0438	12850170.0
87.153801	178785.09375
104.070396	711955.3125
149.277893	44994.21875
181.129593	43264.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124512
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Aminoisobutanoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN)C(=O)O
INCHI=InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIAUX=QCHPKSFMDHPSNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124512
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124512
SCANS=6949
58.064999	128077.898438
68.045998	41520.710938
68.049301	478831.90625
69.033302	4837831.0
84.5709	38551.671875
86.059898	2778389.0
87.043999	11117570.0
99.160301	37646.929688
104.070503	542741.6875
143.957306	42220.480469
148.013596	47172.761719
166.153397	44842.289062
184.239594	38105.25
198.322906	37831.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124513
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Aminoisobutanoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN)C(=O)O
INCHI=InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIAUX=QCHPKSFMDHPSNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124513
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124513
SCANS=6950
58.065201	84761.476562
68.049202	459839.09375
68.957497	58393.78125
69.033203	4762035.0
86.0597	2818946.0
86.9366	99246.382812
87.0438	11641910.0
87.147499	54215.429688
87.1549	100283.101562
104.070396	476834.5
159.929596	45765.070312
173.515503	73706.023438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124515
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Aminoisobutanoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN)C(=O)O
INCHI=InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIAUX=QCHPKSFMDHPSNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124515
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124515
SCANS=6951
58.064899	96154.132812
68.049103	315251.1875
69.033096	4064833.0
70.987	42680.238281
86.0597	2228989.0
87.043701	9203628.0
88.104301	38485.710938
98.946503	41433.941406
104.070297	434262.0
106.297997	38702.410156
125.694603	50930.660156
137.007599	36248.738281
147.0383	37299.179688
194.707504	41631.578125
204.761307	47994.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124517
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Aminoisobutanoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN)C(=O)O
INCHI=InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIAUX=QCHPKSFMDHPSNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124517
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124517
SCANS=6952
68.732903	30062.25
69.033203	36339.308594
86.059799	4052095.0
87.0438	10782510.0
131.254501	28777.689453
196.8759	33019.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124519
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Aminoisobutanoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN)C(=O)O
INCHI=InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIAUX=QCHPKSFMDHPSNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124519
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124519
SCANS=6953
60.699699	33022.078125
69.033302	41381.28125
73.376999	35150.230469
75.3097	36101.359375
85.9543	37765.929688
86.059799	4466423.0
86.9366	92071.296875
87.0438	10326560.0
87.153801	65316.441406
107.570297	32881.980469
119.750504	42160.210938
130.994507	35142.808594
149.078598	36490.578125
173.517197	36691.058594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124521
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Aminoisobutanoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN)C(=O)O
INCHI=InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIAUX=QCHPKSFMDHPSNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124521
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124521
SCANS=6954
62.471298	40182.269531
69.032997	37470.089844
82.978104	32747.070312
86.059799	4020762.0
86.936401	73314.65625
87.0438	10389070.0
87.154297	63012.628906
89.961601	39095.53125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124522
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ac-Ala-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124522
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124522
SCANS=6955
78.931198	4342.600098
86.059799	11436.980469
86.096199	22641.009766
88.924698	3447.179932
90.054604	208401.296875
131.469604	3817.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124524
PEPMASS=132.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ac-Ala-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124524
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124524
SCANS=6956
60.558601	3323.290039
69.069801	4054.98999
86.0597	11936.200195
86.0961	21752.220703
90.054604	204807.5
110.5186	3498.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124526
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ac-Ala-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124526
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124526
SCANS=6957
72.689102	4205.890137
86.0597	10666.959961
86.0961	28123.679688
87.976501	3367.629883
90.054703	208212.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124528
PEPMASS=132.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ac-Ala-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124528
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124528
SCANS=6958
57.623199	3388.939941
59.647598	3111.050049
86.0597	15012.830078
86.0961	32079.269531
90.054604	197355.5
98.623802	3743.98999
107.917801	4495.549805
114.053802	4027.590088
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124529
PEPMASS=132.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ac-Ala-OH - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124529
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124529
SCANS=6959
86.059898	13224.849609
86.096199	32965.171875
90.054703	192493.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124531
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ac-Ala-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124531
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124531
SCANS=6960
61.300598	3841.030029
81.447502	3576.449951
86.059799	47185.109375
86.0961	44944.789062
89.944	7092.459961
90.054703	290564.8125
90.168701	6449.620117
113.896599	3567.909912
114.054703	152827.203125
115.122597	4570.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124533
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ac-Ala-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124533
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124533
SCANS=6961
59.9203	3812.040039
67.723701	3751.969971
72.080704	3794.280029
86.059898	54267.089844
86.096199	52422.660156
89.944099	8224.790039
90.054802	343662.0
90.168602	5071.25
114.054802	171813.5
115.122902	3751.360107
164.864105	3935.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124535
PEPMASS=132.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ac-Ala-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124535
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124535
SCANS=6962
50.114899	3524.409912
50.184799	3065.47998
61.727798	3626.459961
69.820999	3247.51001
86.059799	41797.460938
86.096199	52797.121094
89.937302	3647.870117
89.9431	4688.669922
90.054703	263479.0
90.168602	4258.810059
114.054604	130463.601562
114.0625	7332.350098
115.123001	6155.540039
146.721695	3423.75
189.365097	3671.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124537
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ac-Ala-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124537
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124537
SCANS=6963
59.722698	3840.530029
66.220398	3434.330078
72.080399	4445.060059
78.737198	3979.030029
86.059898	27860.730469
86.096199	61522.101562
89.944199	5609.959961
90.054802	220428.0
90.168098	4546.049805
112.7584	3582.459961
114.054802	109614.898438
115.122498	3772.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124538
PEPMASS=132.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Ac-Ala-OH - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124538
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124538
SCANS=6964
69.0289	3735.639893
86.0597	22710.580078
86.096001	56047.359375
90.054604	153781.0
111.600403	3766.73999
114.054497	67866.632812
115.122002	4267.379883
127.839996	3562.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124540
PEPMASS=211.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=N-Acetyl-L-serine - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CO)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1
INCHIAUX=JJIHLJJYMXLCOY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124540
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124540
SCANS=6965
50.410599	31450.699219
54.1982	32766.880859
58.762901	33839.949219
123.052696	101260.296875
151.047394	74440.398438
152.031097	88088.367188
169.057602	75882.507812
173.499298	43712.988281
194.042206	409757.40625
211.068604	931965.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124542
PEPMASS=177.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allantoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(NC(=O)N)NC(=O)N
INCHI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
INCHIAUX=NUCLJNSWZCHRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124542
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124542
SCANS=6966
56.0872	10697.980469
61.039398	6055221.0
61.045101	156496.703125
74.023399	1345584.0
74.028099	19265.390625
74.030701	24061.720703
91.050003	15770.429688
94.6567	10001.530273
99.0186	99716.210938
117.029198	595822.375
134.055801	89523.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124543
PEPMASS=177.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allantoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(NC(=O)N)NC(=O)N
INCHI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
INCHIAUX=NUCLJNSWZCHRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124543
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124543
SCANS=6967
61.039398	6087822.0
61.172501	13893.740234
71.541298	11451.429688
74.023399	1272449.0
85.443703	12520.459961
91.050201	26108.509766
99.0186	86084.609375
117.029099	611397.3125
134.055603	77846.84375
135.800705	12195.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124545
PEPMASS=177.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allantoic acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(NC(=O)N)NC(=O)N
INCHI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
INCHIAUX=NUCLJNSWZCHRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124545
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124545
SCANS=6968
60.133301	10548.200195
61.039398	1825386.0
74.0233	378121.1875
74.305702	9956.80957
76.889702	9286.240234
97.376198	9764.040039
99.0186	21695.990234
99.094398	10487.589844
117.029198	173115.5
131.925705	11163.650391
134.055298	28871.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124547
PEPMASS=177.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allantoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(NC(=O)N)NC(=O)N
INCHI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
INCHIAUX=NUCLJNSWZCHRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124547
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124547
SCANS=6969
52.858002	3852.919922
61.039299	1106460.0
61.044899	30764.570312
73.591904	3812.76001
74.023499	10896.219727
87.472702	3923.719971
91.043999	5170.410156
91.049797	83841.0625
117.019798	3932.48999
117.028999	137700.5
134.055603	1209187.0
160.035202	6875.660156
173.497192	4161.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124549
PEPMASS=177.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allantoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(NC(=O)N)NC(=O)N
INCHI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
INCHIAUX=NUCLJNSWZCHRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124549
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124549
SCANS=6970
61.039398	2302298.0
63.890598	3758.120117
74.023399	15533.160156
75.941597	3665.830078
91.049896	168919.703125
117.029099	272737.0
130.067505	3717.169922
134.055695	2493868.0
160.034805	10596.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124551
PEPMASS=177.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allantoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(NC(=O)N)NC(=O)N
INCHI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
INCHIAUX=NUCLJNSWZCHRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124551
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124551
SCANS=6971
50.231499	12568.830078
61.039501	1754931.0
74.131203	13623.639648
91.050102	134991.203125
94.278	14055.459961
117.029297	223780.09375
133.294098	13441.639648
134.055893	1982284.0
134.287201	14610.089844
135.879196	17331.320312
173.515106	16388.650391
176.318405	14767.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124553
PEPMASS=177.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Allantoic acid - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(NC(=O)N)NC(=O)N
INCHI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
INCHIAUX=NUCLJNSWZCHRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124553
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124553
SCANS=6972
61.039398	267086.0
61.3713	8035.180176
72.052299	9312.969727
91.050003	15777.589844
92.746002	8650.530273
105.921799	10704.049805
117.029404	35870.808594
134.055801	314093.3125
139.646393	9083.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124554
PEPMASS=189.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aceglutamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124554
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124554
SCANS=6973
54.685299	8081.27002
54.930599	7579.330078
63.7705	8517.269531
84.044296	132579.296875
97.993698	6899.279785
101.070702	164420.796875
102.054802	15417.799805
104.070198	37726.890625
126.053802	9683.009766
129.065704	265169.3125
129.853897	14302.459961
130.049698	1939499.0
130.251801	12436.799805
138.485992	8353.870117
143.081299	166831.0
144.065308	176887.0
147.076294	174424.5
171.076401	1382771.0
171.764008	52315.230469
171.792496	8282.769531
172.060303	7779806.0
172.095901	218970.796875
172.336807	8258.080078
172.368301	49692.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124556
PEPMASS=189.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aceglutamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124556
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124556
SCANS=6974
54.7939	7619.379883
84.043999	120571.0
101.070503	151233.40625
102.054604	14044.879883
104.070099	29123.519531
129.065399	287611.3125
129.854095	11890.099609
129.8638	8433.469727
130.049393	1947336.0
130.126999	9002.700195
133.867004	8362.320312
143.080994	169737.203125
144.065002	159386.203125
147.075897	148131.5
160.545807	11442.549805
171.076004	1399111.0
171.432098	10285.490234
171.748001	11824.790039
171.761597	32585.380859
171.777298	27203.849609
172.059998	7716276.0
172.095703	196586.203125
172.335205	14911.990234
172.351395	24915.949219
172.365906	16271.330078
172.378799	9791.160156
172.6763	12242.540039
183.760895	9373.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124558
PEPMASS=189.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Aceglutamide - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124558
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124558
SCANS=6975
55.347801	8614.169922
60.594101	9085.110352
84.044296	29023.230469
88.486	7097.299805
89.139999	8799.349609
100.647697	8015.370117
101.070999	32381.060547
105.264503	9016.230469
129.065704	63760.230469
130.049805	400359.1875
143.0811	32803.691406
144.065704	36982.140625
147.076294	37463.519531
171.076401	304334.90625
172.060394	1642370.0
172.096207	36588.101562
205.727097	9697.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124560
PEPMASS=475.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amygdalin - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
INCHIAUX=XUCIJNAGGSZNQT-JHSLDZJXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124560
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124560
SCANS=6976
53.038399	779826.8125
55.0177	918197.875
57.0308	172488.90625
57.033298	1998918.0
61.028099	3935558.0
69.033096	6798577.0
71.048798	1023711.0
73.028	1276443.0
81.033096	2738799.0
83.012497	253755.296875
85.028099	44749720.0
87.043701	1026487.0
91.038696	2604986.0
97.028	11803430.0
99.043701	2048103.0
101.022797	247643.0
103.038803	290982.5
107.048798	1142841.0
109.028099	4215661.0
115.0383	313240.40625
116.049301	280793.8125
127.038597	12116130.0
134.060303	171533.296875
144.078094	151182.796875
145.049103	20834030.0
158.059601	486454.5
163.059906	3584049.0
173.519196	247596.09375
180.085999	246702.0
203.992004	150148.90625
217.137604	141444.296875
221.282196	151458.90625
296.113586	209780.0
352.862915	161302.90625
413.640015	220584.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124562
PEPMASS=475.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amygdalin - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
INCHIAUX=XUCIJNAGGSZNQT-JHSLDZJXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124562
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124562
SCANS=6977
53.038502	928756.125
55.0177	1215068.0
57.033401	2214945.0
61.028198	4284525.0
69.033302	7104047.0
71.049004	1117145.0
73.028198	1397802.0
79.054199	220138.09375
81.028397	209014.796875
81.033302	2833228.0
83.012802	300462.0
85.028198	48996408.0
87.0439	969600.8125
91.038803	2845180.0
97.028198	12497360.0
99.0439	2510043.0
101.023003	222852.5
103.038597	238499.296875
107.049004	1354193.0
109.028198	4215067.0
115.038696	392037.40625
116.049698	274385.5
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134.060394	278892.59375
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158.059906	388985.8125
162.076706	254885.296875
163.060104	4044161.0
180.0867	273859.8125
292.627289	205422.296875
296.114288	291862.59375
325.114014	284728.40625
413.674988	278125.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124563
PEPMASS=475.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amygdalin - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
INCHIAUX=XUCIJNAGGSZNQT-JHSLDZJXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124563
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124563
SCANS=6978
53.038399	1028764.0
55.017601	840361.125
57.033298	1568562.0
59.049198	217684.796875
61.028198	3328739.0
68.272003	175894.90625
69.033203	5028997.0
71.048798	591612.6875
73.028198	1117236.0
81.033096	2262212.0
83.012001	243274.59375
85.028099	38341420.0
87.0439	734229.6875
88.630203	191289.296875
91.038696	2288806.0
97.028099	9579759.0
99.043701	1469753.0
103.1129	216437.796875
107.048798	727972.3125
109.028198	3046859.0
115.038696	366784.3125
127.038803	10595760.0
134.059494	232696.296875
145.049301	19165870.0
158.060501	265967.5
163.059906	3978410.0
163.072906	273521.1875
173.517502	344545.8125
180.085297	320263.6875
278.102692	276268.09375
296.1138	276406.8125
327.805389	213242.0
413.779999	231951.09375
445.951599	214215.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124565
PEPMASS=475.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amygdalin - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
INCHIAUX=XUCIJNAGGSZNQT-JHSLDZJXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124565
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124565
SCANS=6979
52.159302	219246.90625
53.038601	481850.6875
55.017799	1023327.0
57.030899	198134.5
57.033401	2165850.0
61.028301	3705277.0
69.033302	6130269.0
71.049004	1031233.0
73.028198	1228046.0
80.373497	200724.59375
81.033401	2202623.0
83.845802	238296.0
85.028297	45912472.0
87.044098	874082.375
91.038902	2945951.0
97.028297	11939490.0
99.0373	230128.0
99.043999	2763119.0
107.049103	1336272.0
109.028297	4209043.0
115.038696	521292.6875
127.039001	13894360.0
145.0495	26690770.0
158.060593	642522.625
163.060196	4848841.0
180.086899	423613.90625
186.486496	225152.703125
213.7164	214014.90625
215.316101	231555.203125
219.384399	200365.09375
325.11499	279912.90625
398.834595	217951.703125
399.155792	239283.296875
419.85791	256621.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124567
PEPMASS=475.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amygdalin - 40.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
INCHIAUX=XUCIJNAGGSZNQT-JHSLDZJXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124567
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124567
SCANS=6980
53.038399	529676.1875
55.017601	874610.0
56.2356	213473.0
57.033401	1193014.0
61.028198	2309697.0
67.532799	278266.1875
69.033203	4358661.0
70.167099	234904.703125
70.573303	211303.5
71.049103	495499.1875
73.028198	714334.875
81.033203	1376247.0
85.028099	30499690.0
87.044098	414832.3125
89.923203	209553.703125
91.038696	1756991.0
97.028099	7445882.0
97.866699	204106.703125
98.910896	220122.0
99.0438	1343920.0
101.687401	225644.203125
103.039001	234830.296875
107.048897	746881.6875
109.028099	2716650.0
115.038902	282009.3125
127.038803	8032805.0
145.049301	12254020.0
158.059601	340034.3125
163.059906	2416631.0
218.191696	230803.0
288.245605	251453.40625
297.077606	228920.40625
413.75351	300379.09375
413.812592	285520.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124569
PEPMASS=475.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amygdalin - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
INCHIAUX=XUCIJNAGGSZNQT-JHSLDZJXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124569
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124569
SCANS=6981
127.038902	1601025.0
134.746307	70797.953125
145.0495	7724346.0
149.468201	82649.046875
149.9366	98394.25
158.060196	127879.5
163.060303	4368738.0
173.516998	245522.296875
180.086395	200726.0
204.085693	119839.0
213.394897	107178.898438
241.070694	346711.40625
247.080994	195949.59375
253.070801	519464.09375
260.089813	188587.09375
268.344208	98273.179688
269.103607	117011.101562
271.081787	4160897.0
278.102692	2557261.0
289.092194	5732746.0
296.113403	4362345.0
307.102112	374047.5
313.140106	1325923.0
325.113495	74362144.0
326.116608	348065.59375
326.752411	151575.703125
416.50769	101402.101562
457.71701	111017.703125
458.166412	2809089.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124571
PEPMASS=475.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amygdalin - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
INCHIAUX=XUCIJNAGGSZNQT-JHSLDZJXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124571
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124571
SCANS=6982
127.038902	1982702.0
145.049393	9374497.0
163.060104	5406118.0
173.519897	297403.90625
180.0867	348275.40625
193.072693	173326.5
241.070999	359912.8125
247.082504	207262.703125
253.071198	594400.6875
260.092285	186792.703125
269.1008	197226.5
271.081604	5054070.0
278.102509	2950662.0
289.092102	6643310.0
296.113312	5930417.0
307.101013	376889.59375
313.139496	1880356.0
325.113495	102166096.0
401.733185	209458.40625
458.16629	23009610.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124573
PEPMASS=475.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amygdalin - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
INCHIAUX=XUCIJNAGGSZNQT-JHSLDZJXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124573
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124573
SCANS=6983
127.039101	1429209.0
145.049393	6757988.0
163.060104	4441534.0
166.733002	224491.09375
173.496994	398920.8125
198.943405	208852.0
253.070908	524358.875
271.08139	3666031.0
278.102509	2312997.0
289.092102	5743092.0
296.11319	4864385.0
307.104095	504024.09375
313.140106	1493051.0
325.113312	89835768.0
326.115601	402601.8125
458.165985	18388070.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124574
PEPMASS=475.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amygdalin - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
INCHIAUX=XUCIJNAGGSZNQT-JHSLDZJXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124574
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124574
SCANS=6984
127.038597	421089.6875
142.244797	161218.796875
145.049194	1579655.0
163.060196	1172374.0
202.059402	321.850006
237.644394	194082.5
246.689804	204614.5
271.082306	816468.125
278.102203	656514.3125
289.092194	1116369.0
296.113708	1029458.0
313.139404	371088.0
325.114105	19823810.0
458.167603	4517121.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124576
PEPMASS=475.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Amygdalin - 30.0 eV [M+NH3+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
INCHIAUX=XUCIJNAGGSZNQT-JHSLDZJXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124576
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124576
SCANS=6985
125.626404	24054.480469
127.0392	42995.300781
145.049194	199621.703125
163.060196	156890.296875
199.275604	31839.529297
271.082092	130845.101562
273.918915	38006.730469
278.101898	94466.171875
279.973694	37048.621094
289.09259	206935.59375
296.113708	159976.703125
313.140594	64032.019531
325.114014	2825421.0
343.041504	38290.378906
399.495087	36267.730469
458.167786	607396.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124578
PEPMASS=346.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Omeprazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(c(c1OC)C)CS(=O)c2[nH]c3ccc(cc3n2)OC
INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124578
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124578
SCANS=6986
64.812103	16192.75
65.039101	28246.25
65.414902	13662.339844
66.0466	21289.25
67.054199	19182.970703
77.038902	76420.976562
78.046898	19730.710938
79.042198	16880.919922
79.054497	141197.5
80.049599	30482.990234
80.062103	23675.919922
81.070099	18029.25
84.002701	13686.25
91.054604	101372.601562
92.0494	23416.179688
92.954002	18212.599609
93.057701	56543.539062
93.070099	411815.1875
94.065399	53671.769531
95.049301	79256.09375
103.054703	29793.419922
104.049896	75712.992188
105.045197	44307.179688
105.057899	15583.040039
106.052597	56134.988281
106.065498	407758.3125
107.073303	98324.960938
107.9356	40015.839844
108.0811	1775853.0
108.223503	17449.019531
108.230797	29195.410156
110.006203	18236.380859
118.0653	46579.140625
119.073402	28162.140625
119.911201	47756.480469
120.0812	2339794.0
120.256897	35743.160156
120.900902	20900.509766
120.916901	143102.40625
121.010696	31542.050781
121.088997	6648519.0
121.192703	15720.849609
121.248703	24577.769531
121.256203	34637.890625
121.267403	123676.0
121.9226	50930.949219
122.006302	21699.990234
122.096802	2474290.0
122.277298	45010.578125
123.068398	90622.90625
126.986603	16599.580078
133.846497	23383.669922
134.047897	963443.1875
134.097107	31145.910156
135.068298	87761.796875
135.644699	29136.210938
135.663605	17682.660156
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135.851807	77236.703125
135.858002	76179.328125
135.871002	667118.875
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135.892899	45088.640625
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135.915604	29554.519531
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136.022202	282309.0
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136.227005	20119.449219
136.248993	42367.300781
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136.288406	552597.6875
136.300507	44162.898438
136.305206	65219.421875
136.361496	22635.529297
136.509705	24864.029297
136.992996	25954.970703
137.029694	97313.273438
137.079498	70699.953125
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147.068207	40930.539062
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148.063705	19348.820312
148.076096	19090.919922
148.836502	163365.5
148.868103	18140.150391
149.071503	8412994.0
149.212601	18563.259766
149.290298	27560.929688
149.300293	32375.240234
149.315002	125297.703125
149.335403	18661.320312
149.854599	156110.796875
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150.859802	361982.3125
150.884293	29017.439453
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151.257401	17702.160156
151.276794	18367.669922
151.302399	25055.240234
151.322296	57175.039062
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151.348206	294637.5
151.368393	33095.171875
151.608398	16440.480469
151.7733	24609.359375
152.016998	1307457.0
152.102707	45394.089844
152.266403	18290.509766
153.060501	20226.070312
154.086807	130294.296875
163.045593	88038.65625
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164.016907	93726.8125
164.75	31514.089844
165.024902	1920893.0
165.307602	23088.160156
166.032806	665404.8125
166.086899	665992.625
167.821106	137768.296875
168.102493	7298078.0
168.364395	24598.970703
168.376495	29040.539062
168.394196	105695.296875
178.718597	52344.601562
179.028107	2720076.0
179.332306	15089.959961
179.347107	35760.371094
179.706497	23203.669922
179.717606	23239.519531
179.736496	227002.796875
179.852097	20784.029297
180.048401	12918100.0
180.255005	17954.380859
180.338104	34014.570312
180.351196	57167.5
180.371796	184100.203125
180.3983	20525.580078
180.741898	50047.929688
181.056198	2697260.0
181.381699	37220.019531
191.118301	38131.941406
197.299698	19600.800781
197.650101	21031.800781
197.664307	38733.378906
197.699295	340780.3125
197.736206	28316.910156
197.832504	36291.460938
198.059097	20782370.0
198.276001	24968.470703
198.297195	21640.869141
198.3629	25193.269531
198.392807	47939.640625
198.408707	83020.648438
198.432404	279578.3125
198.461304	33115.730469
199.061707	54759.628906
202.079102	437.200012
227.117401	18382.740234
269.129089	27786.130859
328.111511	37997.71875
340.887604	13670.009766
348.804108	14835.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124580
PEPMASS=346.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Omeprazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(c(c1OC)C)CS(=O)c2[nH]c3ccc(cc3n2)OC
INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124580
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124580
SCANS=6987
51.036098	29018.119141
58.541599	30999.470703
71.801003	33135.179688
77.039001	39113.660156
79.0541	69437.046875
91.054604	83558.632812
93.057701	48975.800781
93.069801	252568.296875
95.049301	74630.953125
104.049896	45755.179688
106.065201	254742.5
107.072601	79019.382812
108.080803	1093036.0
120.080704	1592843.0
120.917198	98619.726562
121.0886	4285859.0
121.265198	58649.789062
122.096397	1772049.0
123.068497	36855.621094
134.047394	696478.3125
135.067703	61320.480469
135.832108	52761.289062
135.871307	406672.0
135.890701	44749.210938
135.902206	64692.101562
135.913605	57668.148438
136.021606	175354.296875
136.075607	22891800.0
136.230896	52824.429688
136.244904	48453.269531
136.274597	94283.539062
136.287399	367606.09375
137.0298	57941.390625
137.0793	80792.539062
148.021194	86161.007812
148.836502	102837.203125
149.070999	6240133.0
149.313095	99824.117188
149.855103	100252.796875
150.0914	4875985.0
150.323395	47689.199219
150.335602	71205.601562
150.859894	222818.296875
151.099197	13774770.0
151.332001	74529.257812
151.347	203786.796875
152.016495	923940.6875
152.053207	34899.230469
154.086395	112526.703125
163.045197	50422.710938
164.0168	67935.546875
165.024307	1381773.0
166.032196	456720.5
166.086304	575063.0
167.821304	86562.703125
168.101898	5387010.0
168.376694	42292.839844
168.390594	63576.820312
179.027298	1995592.0
179.736603	140714.59375
180.047699	9060354.0
180.370193	128695.203125
181.055496	1817022.0
191.117706	47179.210938
197.631393	36593.621094
197.699707	219304.40625
198.058395	15223790.0
198.408096	48528.300781
198.429993	215730.59375
199.060699	38973.699219
291.601501	34616.800781
355.162811	37966.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124582
PEPMASS=346.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Omeprazole - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(c(c1OC)C)CS(=O)c2[nH]c3ccc(cc3n2)OC
INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124582
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124582
SCANS=6988
51.168701	22020.300781
76.788902	25304.240234
93.069801	83382.273438
95.048203	25392.810547
96.710297	21752.439453
106.065201	67636.367188
108.080704	331191.5
117.536499	20744.759766
120.080597	540147.625
120.915802	38231.039062
121.088501	1348674.0
121.265999	26052.470703
122.096298	541925.1875
134.047394	259465.59375
135.870697	147016.09375
135.909607	26354.470703
136.021606	61720.699219
136.075607	7830664.0
136.267197	25577.919922
136.287598	142655.796875
137.029495	28592.359375
137.078796	25200.910156
148.021606	23227.039062
148.835205	29227.929688
149.070908	2068304.0
149.313202	33456.691406
149.853104	30550.730469
150.091293	1696091.0
150.336304	26439.349609
150.859695	83324.40625
151.099106	4738067.0
151.347107	84231.171875
152.016495	302657.40625
153.135895	23588.660156
156.045502	21301.419922
164.0168	26426.900391
165.024307	413703.40625
166.032104	121965.0
166.086304	164334.40625
167.819397	30833.0
168.101807	1920870.0
168.391296	27329.009766
179.027206	751771.625
179.734497	44865.398438
180.047607	3149394.0
180.368805	46327.609375
181.055405	689995.625
197.699097	88821.890625
198.058304	5695343.0
198.430603	85415.648438
199.061996	26812.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124584
PEPMASS=399.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=S-Adenosyl-L-methionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
INCHIAUX=MEFKEPWMEQBLKI-AIRLBKTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124584
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124584
SCANS=6989
111.187897	17955.699219
129.120605	18824.939453
133.421799	19593.660156
136.061905	1044336.0
145.031693	58104.691406
163.042297	177899.703125
173.498505	40898.378906
246.684692	25545.279297
249.467804	31703.669922
249.574905	158427.203125
249.662506	31485.199219
250.093307	24340840.0
250.630707	113355.898438
251.096497	99031.53125
264.089996	1450454.0
297.419708	53165.0
298.096588	12814610.0
298.794891	51306.949219
299.098907	89478.4375
329.429504	32835.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124586
PEPMASS=399.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=S-Adenosyl-L-methionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
INCHIAUX=MEFKEPWMEQBLKI-AIRLBKTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124586
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124586
SCANS=6990
104.520699	34320.789062
110.050201	37414.75
114.719902	32177.300781
136.051407	67768.90625
136.061707	1126049.0
139.468094	34451.589844
149.0737	38479.480469
158.974396	34341.179688
163.042206	145026.90625
194.145599	51136.691406
235.560501	57095.558594
237.257202	47247.339844
249.545898	78140.53125
249.575394	214792.796875
250.093903	25787080.0
250.598099	84697.070312
250.631195	172174.59375
251.096298	149194.40625
264.090515	1642672.0
297.422211	104463.703125
298.097595	13994320.0
298.793488	86977.601562
341.324097	51212.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124588
PEPMASS=399.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=S-Adenosyl-L-methionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
INCHIAUX=MEFKEPWMEQBLKI-AIRLBKTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124588
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124588
SCANS=6991
131.110794	54288.921875
136.061905	1067144.0
163.042007	156189.90625
173.496307	115657.898438
196.361694	65035.25
250.093399	28651490.0
250.6409	60370.410156
251.096603	89329.6875
264.090088	1805562.0
275.265198	68605.882812
297.441498	71825.210938
298.09671	15420090.0
298.819702	70539.3125
299.099396	110579.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124589
PEPMASS=399.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=S-Adenosyl-L-methionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
INCHIAUX=MEFKEPWMEQBLKI-AIRLBKTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124589
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124589
SCANS=6992
113.987503	20903.869141
114.704498	26628.060547
114.873001	25325.400391
136.061707	982867.875
145.031799	74721.03125
163.042099	170568.203125
173.517502	79280.898438
202.057007	218.449997
250.093704	25206590.0
251.095703	115419.703125
264.090393	1656418.0
274.147186	41439.128906
298.097412	13581970.0
299.098389	97579.492188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124591
PEPMASS=399.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=S-Adenosyl-L-methionine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
INCHIAUX=MEFKEPWMEQBLKI-AIRLBKTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124591
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124591
SCANS=6993
115.702599	18945.509766
118.095596	19371.070312
128.417404	18771.310547
131.532593	26138.240234
136.051697	46186.128906
136.061707	699143.625
145.031403	44625.828125
150.529907	26315.640625
151.2117	28692.490234
163.041702	90177.289062
171.975098	25614.119141
197.685196	33518.140625
228.392593	25854.759766
250.093796	16812850.0
251.097107	106180.101562
264.090607	1062978.0
286.723114	34744.289062
298.097504	9182715.0
299.099609	70283.257812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124593
PEPMASS=399.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=S-Adenosyl-L-methionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
INCHI=InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
INCHIAUX=MEFKEPWMEQBLKI-AIRLBKTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124593
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124593
SCANS=6994
53.2505	61695.351562
55.0177	69159.78125
56.049301	2204950.0
61.010399	604437.125
67.8414	61905.609375
69.033203	587270.8125
69.7808	78080.851562
74.023399	596647.125
74.059799	675944.0
75.026001	306884.8125
80.115097	68921.976562
84.044197	279041.5
84.378304	58429.011719
85.028297	86281.359375
96.904701	216577.5
97.028198	9597235.0
97.155998	194031.796875
101.921097	91112.226562
102.054703	4457046.0
102.1922	111251.601562
103.021202	92470.710938
118.836304	64643.679688
119.885803	54725.640625
135.054199	114487.0
135.844101	108506.5
135.856598	213496.40625
136.0616	12741070.0
136.274002	233077.0
145.031693	324132.1875
150.914795	57478.820312
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298.097595	650085.1875
313.190186	59556.988281
317.532104	70958.773438
318.576294	66870.507812
343.748199	67207.773438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124595
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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SPECTRUMID=CCMSLIB00006124595
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124595
SCANS=6995
52.832199	71964.1875
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234.634399	65763.859375
245.2211	78270.671875
250.093704	4165589.0
260.331696	67147.007812
264.089813	167029.5
298.097809	463230.1875
354.365204	73205.453125
375.857605	81589.867188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124596
PEPMASS=399.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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SPECTRUMID=CCMSLIB00006124596
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124596
SCANS=6996
56.049198	2220761.0
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102.054604	4602040.0
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135.854095	135332.5
136.061493	13524570.0
136.264496	102017.898438
136.274094	64531.410156
145.031799	385484.3125
152.894394	59476.890625
162.077103	105708.296875
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250.093704	5091139.0
250.598206	68917.34375
264.09021	315558.90625
298.097412	583926.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124598
PEPMASS=399.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=S-Adenosyl-L-methionine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=MEFKEPWMEQBLKI-AIRLBKTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124598
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124598
SCANS=6997
52.151299	60218.890625
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84.044403	195831.296875
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102.054703	3288966.0
103.021698	73182.78125
112.593102	63974.898438
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135.856201	171852.5
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145.031403	285180.40625
161.7164	66104.421875
162.099197	72746.398438
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250.093796	2803505.0
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251.198807	84589.523438
264.091187	117944.601562
298.098511	354797.8125
323.372498	73279.523438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124600
PEPMASS=399.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=S-Adenosyl-L-methionine - 40.0 eV [M+H]+
PI=PI
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006124600
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124600
SCANS=6998
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101.9216	68302.023438
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250.093994	3099136.0
250.618607	45452.949219
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298.097412	346178.0
END IONS

BEGIN IONS
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PEPMASS=385.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2224119 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=NYOXRYYXRWJDKP-GYKMGIIDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124602
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124602
SCANS=6999
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386.360107	8218.530273
END IONS

BEGIN IONS
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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SPECTRUMID=CCMSLIB00006124604
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124604
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006124606
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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ORGANISM=BIRMINGHAM-UHPLC-MS-POS
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PI=PI
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INCHIAUX=NYOXRYYXRWJDKP-GYKMGIIDSA-N
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SPECTRUMID=CCMSLIB00006124606
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124606
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387.183411	63018.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124607
PEPMASS=385.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=2224119 - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
INCHI=InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
INCHIAUX=NYOXRYYXRWJDKP-GYKMGIIDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124607
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124607
SCANS=7002
55.054199	16531.130859
57.069698	13749.25
67.0541	14348.55957
69.069603	20562.599609
74.850601	8655.200195
79.054001	32270.960938
81.069603	33184.339844
83.048798	28200.179688
93.069603	14981.480469
94.732697	8293.5
95.085098	33333.378906
97.064499	304625.90625
104.003098	8199.889648
105.069901	8032.22998
107.085197	12183.450195
109.064499	315664.8125
109.1008	15579.980469
119.085503	18682.660156
122.336601	8160.600098
123.080002	39913.410156
123.116699	13335.179688
133.100296	10522.669922
135.115906	9877.299805
145.100693	12368.820312
145.429199	8760.200195
147.116501	11151.349609
173.503906	23343.470703
266.923615	8542.150391
385.347687	28894.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124609
PEPMASS=336.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Berberine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5
INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124609
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124609
SCANS=7003
51.325001	2232160.0
51.943901	2176405.0
104.737099	2524847.0
146.733398	2387572.0
173.4953	3901183.0
206.966293	2371500.0
239.923492	2452795.0
242.444595	2305605.0
262.768311	2172640.0
275.093811	3300687.0
278.082397	17375460.0
279.141815	2367892.0
292.097595	33682512.0
304.096588	7385119.0
306.076202	12927860.0
308.340088	2672653.0
318.077393	5826986.0
320.092285	27513660.0
321.099609	18427290.0
336.123505	62675900.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124611
PEPMASS=336.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Berberine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5
INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124611
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124611
SCANS=7004
55.990101	2056336.0
71.450897	1967133.0
120.657898	2476520.0
138.915207	2374103.0
200.217804	2307267.0
275.093994	2993706.0
278.081299	22363280.0
291.092194	3167127.0
292.062286	4292956.0
292.09671	39917640.0
304.096191	7526081.0
306.0755	7621437.0
318.075897	4281943.0
320.091187	26527860.0
321.099792	20146660.0
336.123108	69420152.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124613
PEPMASS=336.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Berberine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5
INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124613
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124613
SCANS=7005
80.914001	1742965.0
97.447197	1956350.0
117.789803	2020409.0
215.838104	1832325.0
267.467896	1846298.0
275.093903	4893495.0
278.081299	28482160.0
291.088104	2592850.0
292.096985	44490600.0
292.131989	3545886.0
304.09729	12809650.0
306.076202	10863490.0
318.075897	4656023.0
320.092194	40508552.0
321.100006	28539330.0
336.078003	4220637.0
336.123688	63944580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124615
PEPMASS=336.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Berberine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5
INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124615
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124615
SCANS=7006
56.385101	3004120.0
65.263702	2257276.0
68.965202	2338539.0
126.212196	3347938.0
215.923706	2987715.0
275.094208	4102496.0
278.081299	22536300.0
292.096893	42631180.0
304.096985	6661236.0
306.075806	10042800.0
320.091492	32064720.0
321.099915	20332710.0
336.123199	73809328.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124616
PEPMASS=336.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Berberine - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5
INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124616
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124616
SCANS=7007
87.5019	2035780.0
110.966003	2582656.0
111.3853	2641977.0
122.520103	2397936.0
168.926193	2612899.0
275.094788	4736739.0
278.081696	18609940.0
292.097198	45291780.0
304.09729	9995157.0
306.075806	8985264.0
318.076904	3846862.0
320.092285	30408190.0
321.100403	22765610.0
336.123688	80320976.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124618
PEPMASS=336.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Berberine - 30.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5
INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124618
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124618
SCANS=7008
94.336601	4672.790039
118.937798	5927.52002
145.581604	7005.620117
173.516205	12796.019531
214.785202	9875.459961
275.093689	9987.169922
292.09729	628849.1875
304.0979	43993.609375
305.105103	32379.880859
306.076996	66996.398438
306.11319	16870.919922
320.092712	550376.125
321.100311	5246123.0
322.10321	12246.889648
336.12381	3868127.0
337.126892	86581.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124620
PEPMASS=336.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Berberine - 30.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5
INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124620
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124620
SCANS=7009
93.899399	5010.02002
99.462799	4778.180176
106.298203	5102.379883
111.355598	5912.069824
161.282303	6915.839844
173.497696	11241.519531
174.266205	7042.529785
190.4431	7591.100098
275.093109	10918.299805
291.090698	8944.790039
292.097198	439659.59375
304.097504	38421.21875
305.104004	18935.910156
306.077209	51862.289062
306.111206	9667.759766
308.092987	12622.459961
320.049896	14543.830078
320.092499	371600.8125
321.100189	3447263.0
322.103088	23892.099609
336.123688	2328368.0
337.127106	40922.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124622
PEPMASS=336.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Berberine - 30.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5
INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124622
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124622
SCANS=7010
89.532204	3520.25
90.887901	3251.889893
92.659302	3978.590088
94.846001	3906.280029
99.252403	5215.169922
113.610703	5552.950195
115.054298	4431.649902
120.348099	5184.899902
124.796402	5479.180176
141.671997	6640.25
173.754196	6395.140137
284.299591	8975.790039
292.097412	492114.59375
304.098602	43027.929688
305.105408	32912.488281
306.077087	53386.460938
306.109985	9448.230469
320.092712	370868.1875
321.100403	3976255.0
322.1026	18466.529297
336.123901	2522251.0
337.127014	52199.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124623
PEPMASS=336.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Berberine - 30.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5
INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124623
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124623
SCANS=7011
123.960602	6326.149902
148.921402	6697.52002
183.504501	7912.890137
200.366699	9322.790039
292.097412	368379.5
304.097992	26259.730469
305.104614	23884.0
306.076111	40029.460938
306.11261	12187.530273
320.09259	307008.09375
321.100311	2971265.0
322.103699	14858.009766
328.898285	9085.19043
336.12381	1919692.0
337.127106	37615.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124625
PEPMASS=336.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Berberine - 30.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5
INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124625
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124625
SCANS=7012
152.428207	6646.040039
173.5159	8357.919922
197.737396	6543.939941
292.097412	414852.8125
304.096802	24272.0
305.102814	10032.820312
306.076904	43478.308594
310.122894	7305.620117
320.09259	358294.59375
321.100189	3421223.0
322.104401	23644.550781
336.123688	2079831.0
337.127686	34325.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124627
PEPMASS=666.507
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glyceryl phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124627
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124627
SCANS=7013
51.484798	134453.796875
55.054001	815734.6875
57.069698	4286378.0
60.3302	128199.398438
67.054001	1286283.0
67.725502	126182.296875
69.069504	897875.3125
69.854698	129610.601562
71.085297	2986410.0
80.497803	145425.796875
81.069603	1828364.0
83.085197	1031358.0
83.186096	134163.59375
85.100899	1668207.0
95.085197	3084912.0
97.100899	880597.625
98.983803	788976.8125
109.100998	1453133.0
115.812698	132228.40625
123.1166	625111.8125
137.131805	178952.0
155.010406	1173763.0
156.757095	134038.0
173.496506	515801.5
219.335999	128340.296875
239.235794	308817.6875
245.221893	135033.203125
415.4133	179477.40625
551.505981	173525.203125
658.793274	139531.59375
670.826721	144513.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124629
PEPMASS=666.507
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glyceryl phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124629
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124629
SCANS=7014
55.0541	742162.625
57.069698	5104136.0
61.186798	147956.296875
67.051102	132407.0
67.0541	1293150.0
69.069702	928334.3125
71.085297	3691579.0
73.111	204143.203125
73.254204	174078.703125
81.069702	2348794.0
83.085297	1647010.0
85.100998	2351312.0
95.079201	223868.0
95.085297	3518670.0
97.100998	790601.375
98.983902	632866.3125
104.824997	151101.90625
109.100998	2163246.0
111.117104	297088.90625
123.116898	634283.8125
129.655396	190438.90625
130.822495	170141.703125
137.132095	438368.09375
155.0103	1132334.0
197.388596	155900.40625
239.237595	354890.40625
243.821594	153260.203125
274.029999	172393.796875
415.567108	197396.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124630
PEPMASS=666.507
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glyceryl phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124630
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124630
SCANS=7015
55.054001	769085.875
55.5513	154942.90625
57.069698	5073616.0
57.179901	170680.796875
62.865101	166338.90625
66.749001	144921.703125
67.054001	1350742.0
69.069603	1210031.0
71.085197	4057783.0
81.065399	189811.5
81.069603	2424572.0
82.504799	179810.5
83.085197	2251773.0
85.096001	173830.796875
85.100899	2516721.0
93.513397	157728.703125
95.085197	4033621.0
97.100899	1065619.0
98.984001	629094.125
109.100998	1762046.0
111.116898	161960.09375
123.116402	792728.8125
137.132095	560497.8125
155.010193	1533182.0
173.496902	652686.125
239.235703	430337.1875
303.979309	184525.40625
532.559875	192858.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124632
PEPMASS=666.507
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glyceryl phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124632
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124632
SCANS=7016
53.609001	149237.203125
55.0541	665046.6875
57.069698	4926613.0
67.054001	1459030.0
69.069603	1070449.0
71.085297	3592811.0
81.069702	2620724.0
83.085297	1992852.0
85.100998	2402250.0
86.537201	149671.09375
95.0793	215257.703125
95.085197	3397389.0
97.100899	859924.3125
98.983902	869992.1875
109.100899	2112897.0
123.116699	934364.875
133.975998	183416.796875
137.132507	391576.6875
139.222107	171380.90625
155.010101	1109498.0
173.496902	583858.625
239.237198	382027.0
332.064789	192164.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124634
PEPMASS=666.507
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glyceryl phosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124634
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124634
SCANS=7017
53.493301	142955.296875
55.0541	961224.8125
57.069698	5230552.0
65.188301	141946.796875
67.054001	1649208.0
69.069603	1103624.0
71.085297	3526912.0
72.747498	150404.0
77.238297	130377.5
81.069603	2543131.0
83.085197	1680534.0
85.100899	1891925.0
85.567101	130975.703125
95.079201	202923.796875
95.085197	3233644.0
97.100899	907355.8125
98.9841	640683.8125
109.100899	1962735.0
111.116898	209149.09375
123.1166	782335.125
131.007507	139827.09375
137.132599	327642.3125
147.136093	135613.296875
155.010406	1157417.0
203.908401	177611.703125
239.236496	262604.1875
279.475403	150975.296875
334.750214	152073.796875
363.308014	147654.703125
369.850006	155825.203125
412.915802	148847.5
415.648285	148963.296875
470.796692	146184.40625
625.111816	139668.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124636
PEPMASS=666.507
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glyceryl phosphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124636
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124636
SCANS=7018
312.299896	133758.796875
393.240997	1524566.0
551.505798	92192016.0
552.510071	878834.8125
555.139221	135828.296875
649.482422	1488227.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124637
PEPMASS=666.507
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glyceryl phosphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124637
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124637
SCANS=7019
202.059998	267.869995
322.882904	140749.09375
393.241608	1498216.0
551.50592	87226144.0
552.508789	996471.8125
553.079773	171718.703125
649.484497	1401301.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124639
PEPMASS=666.507
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glyceryl phosphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124639
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124639
SCANS=7020
393.240204	1039997.0
551.505798	69521528.0
552.509399	536083.125
649.484497	1362840.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124641
PEPMASS=666.507
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glyceryl phosphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124641
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124641
SCANS=7021
214.190002	184147.203125
274.200195	182751.59375
355.083008	183681.0
393.241089	1307237.0
551.504272	77731032.0
552.509827	557834.6875
649.479675	1428159.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124643
PEPMASS=666.507
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glyceryl phosphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124643
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124643
SCANS=7022
196.861496	89800.460938
202.059494	252.279999
232.331497	120421.101562
271.390594	105031.5
328.095398	113817.296875
393.240906	1571722.0
477.494385	109631.101562
551.505676	97558592.0
552.508789	885633.3125
560.229919	112979.0
649.482727	1351793.0
657.240112	126297.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124645
PEPMASS=585.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=bilirubin - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c([nH]c1/C=C\2/C(=C(C(=O)N2)C=C)C)Cc3c(c(c([nH]3)/C=C\4/C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
INCHIAUX=BPYKTIZUTYGOLE-IFADSCNNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124645
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124645
SCANS=7023
59.787201	7767.430176
80.933701	6984.740234
120.080399	7781.0
148.354202	8674.330078
197.108307	10517.049805
198.113907	10232.200195
202.062393	177.289993
211.123306	32467.169922
212.131195	38954.488281
225.102402	36229.789062
227.117905	9451.580078
235.529099	8895.0
239.118103	32207.960938
240.126801	23077.609375
257.1297	10391.700195
271.144714	47056.5
284.11731	11232.709961
299.139801	517294.09375
300.143097	19600.380859
316.546906	7446.709961
405.533508	8999.570312
408.316406	10637.950195
408.39801	13310.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124647
PEPMASS=104.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=3-Hydroxy-N,N,N-trimethyl-1-propanaminium chloride - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCCO.[Cl-]
INCHI=InChI=1S/C6H16NO.ClH/c1-7(2,3)5-4-6-8;/h8H,4-6H2,1-3H3;1H/q+1;/p-1
INCHIAUX=VFKZECOCJCGZQK-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124647
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124647
SCANS=7024
60.080502	7927271.0
110.654503	618168.125
149.977493	661374.3125
183.459702	672487.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124649
PEPMASS=636.46
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1,2-Dimyristoyl-sn-glycero-3-phosphoethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
INCHI=InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)
INCHIAUX=NEZDNQCXEZDCBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124649
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124649
SCANS=7025
55.011299	3296.679932
55.0541	14846.410156
57.069698	126526.296875
67.0541	38271.789062
69.069702	35039.429688
71.085297	84380.851562
81.065399	3663.719971
81.069702	52195.179688
83.085197	14172.349609
85.100998	43642.039062
87.495499	3394.590088
90.204102	3445.110107
93.069199	4108.189941
95.079498	4247.0
95.085297	81836.15625
96.674103	4004.340088
97.100998	10755.44043
109.100998	45308.570312
111.116798	10197.730469
115.772003	3980.870117
121.959999	3516.370117
123.116798	18075.580078
137.132797	7902.830078
211.206299	12774.160156
212.962708	3975.149902
235.0	3741.219971
235.844101	4465.5
254.248093	14079.740234
415.818512	4134.279785
430.296997	3922.75
508.773407	4597.959961
512.246887	3870.449951
610.914429	3525.860107
642.303528	3442.439941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124651
PEPMASS=636.46
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1,2-Dimyristoyl-sn-glycero-3-phosphoethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
INCHI=InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)
INCHIAUX=NEZDNQCXEZDCBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124651
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124651
SCANS=7026
55.054001	29096.640625
57.069698	201113.203125
67.054001	52796.0
69.069603	53371.269531
71.085297	132281.796875
80.949997	4068.810059
81.069603	82250.320312
83.085297	29345.390625
85.096001	4524.049805
85.100899	74542.078125
95.085197	144201.90625
97.100899	24902.880859
109.093597	4685.839844
109.100899	59092.191406
111.116501	17931.660156
123.116699	27988.400391
123.133102	3732.379883
137.131897	13561.469727
193.193695	5861.580078
209.927597	3324.199951
211.206406	13198.990234
254.248306	15812.980469
285.242188	6623.359863
371.232605	4372.790039
415.831909	4333.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124653
PEPMASS=636.46
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1,2-Dimyristoyl-sn-glycero-3-phosphoethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
INCHI=InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)
INCHIAUX=NEZDNQCXEZDCBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124653
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124653
SCANS=7027
51.6432	5488.200195
53.852299	5237.870117
54.953098	5110.22998
55.054001	23865.830078
57.069599	206603.59375
57.699902	4837.720215
67.053902	60551.121094
69.069504	58669.671875
71.085197	166877.40625
81.069504	114314.703125
83.085098	30254.990234
85.1008	92616.546875
95.085197	173917.59375
97.1008	31254.970703
109.100899	93230.601562
111.116402	24242.439453
123.116501	37124.941406
137.132004	16170.44043
151.147797	8109.370117
211.2052	20744.259766
254.247803	27510.640625
260.213409	5230.22998
285.243011	13683.570312
388.884705	5439.77002
415.873993	6349.209961
508.319305	6051.180176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124655
PEPMASS=636.46
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1,2-Dimyristoyl-sn-glycero-3-phosphoethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
INCHI=InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)
INCHIAUX=NEZDNQCXEZDCBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124655
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124655
SCANS=7028
55.0541	37191.839844
57.069698	329804.8125
67.054001	118998.898438
69.069603	85982.882812
71.085297	217451.90625
79.054199	10837.209961
81.069702	125552.0
83.085297	43098.488281
85.100899	106965.203125
87.5327	9193.200195
95.085197	218845.5
97.100998	44825.699219
98.983803	11009.580078
109.100998	97630.992188
111.116699	24591.599609
123.1166	44884.011719
137.132095	23062.240234
159.261703	8432.280273
211.205795	25528.580078
213.449799	10657.5
254.247803	32527.390625
285.244904	11006.410156
356.357391	9682.389648
415.891113	11655.25
453.802612	11251.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124656
PEPMASS=636.46
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1,2-Dimyristoyl-sn-glycero-3-phosphoethanolamine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
INCHI=InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)
INCHIAUX=NEZDNQCXEZDCBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124656
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124656
SCANS=7029
54.373699	8246.459961
55.0541	34494.03125
57.069698	372917.1875
67.054001	95222.9375
69.069603	100531.296875
71.085297	229413.203125
81.069702	168813.5
81.765198	8934.030273
83.085403	45666.578125
85.100998	126422.898438
92.906502	9072.419922
95.085297	265126.09375
97.1008	46219.171875
109.101097	115207.898438
111.1166	23752.310547
116.327301	8704.530273
123.116501	53538.339844
137.132599	24196.800781
211.205399	24392.009766
254.247803	34552.109375
283.010101	9233.740234
285.240601	9339.379883
369.492004	8385.669922
418.075897	9666.120117
523.370483	9501.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124658
PEPMASS=636.46
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1,2-Dimyristoyl-sn-glycero-3-phosphoethanolamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
INCHI=InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)
INCHIAUX=NEZDNQCXEZDCBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124658
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124658
SCANS=7030
262.639801	7852.0
409.51651	14250.25
495.442596	224378.90625
598.677673	9044.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124659
PEPMASS=636.46
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1,2-Dimyristoyl-sn-glycero-3-phosphoethanolamine - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
INCHI=InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)
INCHIAUX=NEZDNQCXEZDCBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124659
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124659
SCANS=7031
228.595703	7526.890137
409.7164	15847.110352
411.194489	8729.410156
495.442993	69607.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124661
PEPMASS=443.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Rhodamine B - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)c1ccc2c(c1)oc-3cc(=[N+](CC)CC)ccc3c2c4ccccc4C(=O)O.[Cl-]
INCHI=InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H
INCHIAUX=PYWVYCXTNDRMGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124661
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124661
SCANS=7032
88.957199	1832424.0
100.248497	1548383.0
116.0373	1532505.0
179.630905	1709738.0
399.170898	25566220.0
443.233704	36350380.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124663
PEPMASS=744.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinamide adenine dinucleotide phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124663
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124663
SCANS=7033
55.978699	3500.52002
59.374298	4495.180176
66.784897	3707.669922
69.033203	8586.450195
71.898102	3422.090088
72.139999	3247.409912
76.663902	3832.320068
92.0242	6846.189941
95.2724	3551.360107
97.0214	6558.379883
97.028198	128770.296875
98.984001	6007.660156
102.537498	3657.23999
107.971497	3663.649902
116.281197	3250.389893
119.035103	31318.259766
123.054901	13759.759766
130.249695	4208.240234
136.0616	2702491.0
137.045593	26052.140625
137.064697	4615.600098
176.994904	38261.019531
199.366104	3967.790039
216.029495	3574.0
225.053894	4224.779785
232.082993	64725.769531
312.050903	4258.959961
330.059906	4320.459961
424.960785	4032.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124664
PEPMASS=744.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinamide adenine dinucleotide phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124664
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124664
SCANS=7034
68.250504	3221.340088
69.033203	8425.730469
97.028099	129290.601562
98.9841	6501.0
119.035103	35357.710938
123.055298	11459.830078
135.630203	4374.939941
136.0616	2777124.0
136.505203	4400.790039
137.0457	28526.140625
176.994598	37190.070312
232.082993	69804.242188
312.047089	6091.419922
330.05899	6975.939941
353.785889	3688.649902
357.440399	3889.659912
410.02301	3649.23999
420.118805	6196.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124666
PEPMASS=744.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinamide adenine dinucleotide phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124666
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124666
SCANS=7035
69.033203	6762.810059
71.529099	3510.030029
79.498001	3713.439941
97.028099	114149.296875
98.983704	5487.919922
109.050797	5004.839844
119.034897	35935.058594
123.054901	13816.290039
135.629807	4366.810059
136.061493	2662227.0
137.045593	29457.050781
137.064499	4784.299805
164.737701	3936.679932
171.776306	3984.27002
173.498703	4056.75
176.994507	38532.96875
203.385101	3771.169922
216.029205	5228.080078
232.082596	64379.371094
263.637299	3773.679932
277.360992	3385.679932
312.049011	4683.279785
330.062714	4922.839844
340.640106	4110.640137
410.030914	4164.200195
650.741516	3898.080078
665.033325	3837.560059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124667
PEPMASS=744.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinamide adenine dinucleotide phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124667
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124667
SCANS=7036
69.033501	6142.370117
75.081802	3319.139893
97.021698	6604.779785
97.028099	113488.796875
112.016502	4841.620117
119.035004	34280.609375
122.728401	3613.949951
123.055298	6981.370117
135.052902	4524.22998
136.0616	2390483.0
136.504395	4529.509766
137.0457	23688.300781
137.064606	4204.649902
163.258698	4198.990234
176.994705	39903.488281
214.389404	3888.030029
232.082794	63986.289062
312.05069	5088.490234
345.468506	4375.180176
445.299011	4036.98999
535.991089	3542.47998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124669
PEPMASS=744.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinamide adenine dinucleotide phosphate - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124669
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124669
SCANS=7037
57.585602	3486.719971
69.033401	4011.219971
86.022797	3917.469971
90.006798	3234.040039
92.024597	4406.680176
96.2854	4476.569824
97.028198	89706.039062
107.329102	3283.350098
119.035103	23626.080078
123.055099	9811.900391
124.355698	3220.48999
136.061707	2036735.0
137.045593	22301.419922
137.064697	6026.990234
176.994797	31737.779297
211.842499	4135.319824
232.083206	59635.160156
290.591614	3642.830078
312.0495	3887.310059
365.402588	4423.459961
482.0065	4333.100098
540.547729	3884.209961
729.305725	4204.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124671
PEPMASS=744.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinamide adenine dinucleotide phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124671
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124671
SCANS=7038
232.083298	36026.941406
246.840302	3656.870117
312.051514	3604.679932
330.060303	11718.839844
402.740204	3490.889893
410.0271	106017.796875
428.040405	9053.179688
468.971313	22343.960938
489.993988	265936.3125
506.05011	26777.679688
508.004486	111212.296875
524.059326	5778.72998
586.01709	8655.94043
604.025513	3470131.0
605.028381	26496.990234
622.036316	1229643.0
623.041077	10404.839844
682.506104	7476.169922
683.001526	5204.680176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124672
PEPMASS=744.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinamide adenine dinucleotide phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124672
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124672
SCANS=7039
232.082901	23866.890625
318.865112	4126.620117
330.060211	8722.69043
410.026398	86529.179688
421.127686	4665.77002
428.035889	6830.589844
468.970795	14432.370117
489.993408	214642.296875
506.047791	15806.040039
508.003693	85611.382812
542.561523	3877.919922
586.015503	10022.759766
604.02478	3012443.0
605.029114	31644.599609
622.035706	1119656.0
623.032715	7344.419922
682.513489	5104.799805
683.015076	5148.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124673
PEPMASS=744.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinamide adenine dinucleotide phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124673
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124673
SCANS=7040
232.082703	22395.150391
238.042099	3736.310059
279.492004	3350.929932
330.059509	9096.879883
410.026794	69080.710938
420.491791	4116.959961
428.037598	7493.970215
468.969788	14020.259766
489.993408	171436.09375
506.049713	22289.470703
508.003693	68837.921875
524.057922	4574.330078
561.527771	4177.52002
566.605225	3998.199951
586.013428	10043.959961
600.01947	4431.669922
604.02478	3866108.0
605.028625	30004.359375
622.035522	1692990.0
623.038025	13093.099609
682.502319	6190.25
726.072571	19515.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124674
PEPMASS=744.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Nicotinamide adenine dinucleotide phosphate - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124674
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124674
SCANS=7041
202.059998	236.619995
232.083405	13551.740234
330.061707	7764.589844
351.243103	3890.860107
410.027008	51075.078125
428.040009	5153.919922
462.45401	4600.470215
468.970612	9636.929688
489.99411	139028.796875
506.049103	15114.469727
508.0047	60779.648438
586.015381	7261.950195
603.015991	4115.370117
604.025696	3087969.0
605.029175	32004.419922
609.02533	5073.120117
622.036621	1354054.0
623.036377	8313.950195
623.640381	4004.129883
726.073914	12775.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124675
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=1-methylnicotinamide - 40.0 eV [M]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[n+]1cccc(c1)C(=O)N
INCHI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124675
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124675
SCANS=7042
50.015202	141025.09375
50.018101	20671.689453
51.022999	646126.5
51.026001	123050.898438
52.018398	41306.550781
52.030899	227818.296875
52.033901	40529.410156
53.0023	44965.03125
53.0051	20519.939453
53.0355	61477.300781
53.038601	1855249.0
53.041801	352931.40625
53.043499	73270.226562
53.808498	9573.269531
54.033901	47327.929688
55.0182	16793.669922
56.0495	12476.209961
63.023201	11571.709961
65.034302	158555.09375
65.038597	4286397.0
65.0429	648279.125
65.044998	152084.796875
66.033897	290816.3125
66.0383	40118.878906
66.046501	376003.40625
66.051003	45137.539062
67.041702	361512.5
67.049698	78103.296875
67.054199	2482840.0
67.0588	359537.40625
67.060997	93105.726562
68.0495	297648.1875
68.0541	39166.109375
76.0187	23744.910156
77.038696	391466.1875
77.044403	44685.109375
78.028297	115304.0
78.033897	3427781.0
78.039597	419635.6875
78.042198	122552.101562
79.036102	119575.0
79.041702	3503298.0
79.047501	411554.0
79.050201	130774.898438
80.049599	1808816.0
80.055496	209400.203125
80.058098	71482.476562
82.065201	147897.296875
82.071098	21005.839844
90.034798	17246.609375
91.041603	35646.238281
92.042397	165605.796875
92.049698	5415666.0
92.056999	545992.875
92.060204	186035.5
93.057602	4789229.0
93.065002	461972.40625
93.068298	154184.796875
93.799797	18539.839844
94.065201	39162040.0
94.072701	3709303.0
94.076103	1391491.0
95.036903	25806.400391
95.049202	540643.125
95.0569	55748.21875
96.044502	11502700.0
96.0522	1058568.0
96.055496	423978.8125
98.047699	16470.490234
103.028999	34306.339844
106.028999	594368.1875
106.038101	41651.941406
107.060501	57187.910156
108.044701	1171976.0
108.053902	78573.929688
108.057404	35433.058594
109.076302	238116.296875
110.060303	12086360.0
110.069603	946350.375
110.073799	409864.3125
112.063599	16151.400391
118.054398	18254.5
119.0606	586038.125
120.0448	60003.800781
121.040199	63374.570312
124.076797	26310.810547
135.055496	70148.796875
136.605499	42350.46875
137.071198	88193048.0
137.084198	4939696.0
137.0896	3069143.0
138.055298	506058.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124676
PEPMASS=664.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124676
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124676
SCANS=7043
55.029499	11683.200195
67.029404	15351.709961
69.033302	43732.550781
70.013702	9070.519531
70.326103	8216.049805
72.937698	8137.990234
88.087898	7864.129883
92.024498	18986.169922
96.044296	7477.350098
97.028198	1296232.0
97.036102	98979.890625
97.039299	49047.460938
98.031898	19547.160156
98.985397	8737.25
109.051102	11548.05957
112.534302	7673.629883
119.035103	129668.601562
123.055099	190732.203125
135.053894	19103.460938
136.061707	19223100.0
136.074493	877163.0
136.079697	668550.6875
137.045593	158173.296875
137.064804	282961.40625
146.219894	12445.459961
148.061996	41759.148438
162.077896	19320.609375
176.094498	13285.379883
178.072205	72486.476562
190.072906	12743.759766
190.290802	8846.469727
193.049606	24532.839844
204.088196	37815.148438
205.546295	8292.19043
214.0728	54904.289062
216.028397	48524.539062
219.076904	11856.509766
232.083206	1900558.0
232.124496	48569.828125
233.085907	71448.28125
250.093903	218538.796875
251.098602	11241.349609
312.050201	27902.460938
330.060699	102153.203125
348.071503	1168356.0
349.07431	50712.488281
363.682098	8636.030273
370.994293	22872.580078
389.002106	9933.69043
410.028412	23382.820312
428.037994	798835.875
429.040405	32994.050781
444.091003	15567.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124677
PEPMASS=664.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124677
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124677
SCANS=7044
187.727905	7807.350098
202.101395	403.940002
204.243195	8784.490234
232.082993	589428.125
250.094101	33374.398438
255.309402	8655.639648
330.060089	29427.039062
348.071899	64413.160156
370.9935	58583.949219
410.02771	90277.28125
428.038208	676745.3125
429.039612	12741.530273
444.092407	150424.0
511.059113	13872.349609
524.059509	13215370.0
525.062012	235952.796875
529.063171	95208.148438
542.070312	10613590.0
543.07312	152950.40625
645.965881	20675.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124678
PEPMASS=664.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Adenosine diphosphate - 30.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124678
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124678
SCANS=7045
202.100693	465.579987
202.725296	32157.880859
232.082993	750368.875
233.926697	38202.191406
235.826004	40114.21875
245.444199	32229.919922
286.554291	39314.550781
348.074585	40847.839844
370.996094	67857.296875
410.0271	86391.226562
428.038788	641254.3125
444.093506	199862.0
524.059875	17099230.0
525.062378	316753.59375
529.06427	127214.101562
539.032104	46225.519531
542.070618	15542610.0
543.07312	254981.296875
544.686707	37955.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124679
PEPMASS=329.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=(+)-Gibberellic acid - 40.0 eV [Unknown]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1
INCHIAUX=IXORZMNAPKEEDV-QTWFBFKQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124679
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124679
SCANS=7046
51.323799	58744.71875
55.0177	338433.8125
55.054199	191057.09375
59.049099	96525.078125
59.452	63562.949219
65.038597	99328.5
67.053902	417798.8125
69.033203	264207.1875
79.053902	439041.40625
81.069504	288747.1875
83.048798	315649.90625
83.646103	68971.882812
91.0541	649166.625
93.069504	307766.6875
95.048798	2583644.0
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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283.133209	3568245.0
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311.127411	1426818.0
329.138306	519526.09375
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124686
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243.211197	209138.5
247.169693	262309.8125
248.173904	19358.929688
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257.195709	21486.660156
257.226898	129915.296875
258.231903	13058.269531
261.185394	139030.203125
263.203186	27764.75
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275.201385	225273.5
276.2052	11498.799805
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301.216614	55273.378906
315.233002	14221.19043
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340.273285	34110.449219
357.279907	7739551.0
358.283295	617472.3125
375.290405	287507.3125
376.295807	25619.019531
489.748688	11842.780273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124687
PEPMASS=613.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124687
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124687
SCANS=7054
55.017899	19693.070312
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100.0215	14136.169922
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108.044098	4945.129883
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187.054199	9033.580078
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190.992203	5105.97998
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256.095215	6614.279785
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355.074097	80107.882812
398.660095	5397.209961
409.095215	6014.430176
446.968414	5388.399902
484.124512	4462.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124688
PEPMASS=613.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124688
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124688
SCANS=7055
55.017899	25149.349609
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112.039101	54076.121094
113.0159	16274.719727
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129.065704	29069.480469
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231.043594	507374.0
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243.042297	12029.799805
265.030396	16192.870117
274.446991	10825.860352
288.065094	29773.699219
355.07431	88004.09375
404.995087	9824.660156
416.873291	10087.110352
472.933899	9617.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124689
PEPMASS=613.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124689
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124689
SCANS=7056
169.762405	8066.810059
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195.397797	8280.19043
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484.117096	4382086.0
485.120514	18101.599609
538.128174	127649.398438
595.149292	610414.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124690
PEPMASS=613.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124690
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124690
SCANS=7057
189.0448	9313.0
355.074402	1001560.0
409.085388	46759.5
440.3302	7836.220215
466.106812	54231.878906
484.117188	1721859.0
538.12738	49055.929688
595.14917	241585.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124691
PEPMASS=613.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-POS
NAME=Glutathione - 30.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124691
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-POS:accession:CCMSLIB00006124691
SCANS=7058
173.497803	3751.870117
192.473206	3249.570068
355.074585	421673.59375
409.085602	21413.150391
466.106995	24799.529297
484.117401	715894.625
538.125671	18764.589844
595.14917	113475.703125
END IONS